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Z69 : Summary

Code

Z69

One-letter code

X

Molecule name

(1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3R,4S,5R,6S)-2-(alpha-L-allopyranosyloxy)-3,4,5-trihydroxy-6-({6-O-[(1R)-1-hydroxyhexadecyl]-beta-L-gulopyranosyl}oxy)cyclohexyl (2R)-2-{[(1S)-1-hydroxyhexadecyl]oxy}-3-{[(1S,10S)-1-hydroxy-10-methyloctadecyl]oxy}propyl hydrogen (R)-phosphate
OpenEye OEToolkits 1.7.0 [(2R)-2-[(1S)-1-hydroxyhexadecoxy]-3-[(1S,10S)-1-hydroxy-10-methyl-octadecoxy]propyl] [(1S,2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[(1R)-1-hydroxyhexadecoxy]methyl]oxan-2-yl]oxy-6-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-cyclohexyl] hydrogen phosphate

Formula

C72 H141 O24 P

Formal charge

0

Molecular weight

1421.849 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCC(C)CCCCCCCC)(O)OC3C(OC1OC(C(O)C(O)C1O)COC(O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C3OC2OC(CO)C(O)C(O)C2O
SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[CH](O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCC[CH](C)CCCCCCCC)O[CH](O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCCC(O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(CCCCCCCCC(C)CCCCCCCC)O)OC(CCCCCCCCCCCCCCC)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCC[C@H](O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC)O[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCCC[C@H](O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H]([C@@H]2O[P@](=O)(O)OC[C@@H](CO[C@@H](CCCCCCCC[C@@H](C)CCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCCC)O)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C72H141O24P/c1-5-8-11-14-17-19-21-23-25-27-29-35-41-46-57(75)89-51-55-60(78)62(80)67(85)72(93-55)95-69-65(83)63(81)64(82)68(94-71-66(84)61(79)59(77)54(48-73)92-71)70(69)96-97(86,87)90-50-53(91-58(76)47-42-37-30-28-26-24-22-20-18-15-12-9-6-2)49-88-56(74)45-40-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h52-85H,5-51H2,1-4H3,(H,86,87)/t52-,53+,54-,55-,56-,57+,58-,59-,60+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71-,72+/m0/s1

IUPAC InChI key

BAUIYLWUNSEMCF-OVJHHBNUSA-N
Z69

wwPDB Information

Atom count

238 (97 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



Z69 : Atoms of Molecule

Total Number of Atoms: 238
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O47 O O47 N N N 0 4.548 5.28 -0.983
2 P46 P P46 N N N 0 4.465 4.368 0.18
3 O48 O O48 N N N 0 4.899 5.159 1.514
4 O49 O O49 N N N 0 2.954 3.837 0.339
5 C50 C C50 N N N 0 1.829 4.712 0.45
6 C51 C C51 R N N 0 0.55 3.883 0.587
7 O52 O O52 N N N 0 0.334 3.139 -0.614
8 C53 C C53 S N N 0 -0.348 1.899 -0.415
9 O54 O O54 N N N 0 0.469 1.026 0.368
10 C55 C C55 N N N 0 -0.635 1.251 -1.771
11 C56 C C56 N N N 0 -1.473 -0.012 -1.565
12 C57 C C57 N N N 0 -1.76 -0.66 -2.921
13 C58 C C58 N N N 0 -2.598 -1.924 -2.716
14 C59 C C59 N N N 0 -2.885 -2.572 -4.072
15 C60 C C60 N N N 0 -3.723 -3.835 -3.866
16 C61 C C61 N N N 0 -4.01 -4.483 -5.222
17 C62 C C62 N N N 0 -4.848 -5.746 -5.017
18 C63 C C63 N N N 0 -5.135 -6.394 -6.373
19 C64 C C64 N N N 0 -5.973 -7.658 -6.167
20 C65 C C65 N N N 0 -6.259 -8.306 -7.523
21 C66 C C66 N N N 0 -7.098 -9.569 -7.318
22 C67 C C67 N N N 0 -7.384 -10.217 -8.674
23 C68 C C68 N N N 0 -8.223 -11.48 -8.468
24 C69 C C69 N N N 0 -8.509 -12.129 -9.824
25 C97 C C97 N N N 0 -0.638 4.815 0.83
26 O70 O O70 N N N 0 -1.812 4.037 1.074
27 C71 C C71 S N N 0 -2.986 4.816 1.314
28 O72 O O72 N N N 0 -2.827 5.555 2.527
29 C73 C C73 N N N 0 -4.196 3.889 1.437
30 C74 C C74 N N N 0 -5.47 4.727 1.57
31 C75 C C75 N N N 0 -6.68 3.8 1.693
32 C76 C C76 N N N 0 -7.953 4.638 1.826
33 C77 C C77 N N N 0 -9.164 3.711 1.949
34 C78 C C78 N N N 0 -10.437 4.549 2.082
35 C79 C C79 N N N 0 -11.648 3.622 2.205
36 C80 C C80 N N N 0 -12.921 4.46 2.338
37 C81 C C81 S N N 0 -14.132 3.533 2.461
38 C82 C C82 N N N 0 -14.034 2.736 3.763
39 C83 C C83 N N N 0 -15.414 4.367 2.468
40 C84 C C84 N N N 0 -16.628 3.436 2.465
41 C85 C C85 N N N 0 -17.911 4.27 2.473
42 C86 C C86 N N N 0 -19.125 3.339 2.47
43 C87 C C87 N N N 0 -20.407 4.173 2.477
44 C88 C C88 N N N 0 -21.621 3.242 2.475
45 C89 C C89 N N N 0 -22.904 4.076 2.482
46 C90 C C90 N N N 0 -24.118 3.145 2.479
47 O45 O O45 N N N 0 5.453 3.117 -0.047
48 C44 C C44 S N N 0 6.841 3.267 -0.353
49 C24 C C24 S N N 0 7.1 2.803 -1.788
50 C25 C C25 R N N 0 8.585 2.963 -2.115
51 O26 O O26 N N N 0 8.827 2.529 -3.455
52 C27 C C27 S N N 0 9.415 2.116 -1.148
53 O28 O O28 N N N 0 10.803 2.266 -1.454
54 C29 C C29 R N N 0 9.156 2.58 0.287
55 O30 O O30 N N N 0 9.527 3.954 0.417
56 C31 C C31 R N N 0 7.67 2.42 0.614
57 O32 O O32 N N N 0 7.428 2.854 1.954
58 C33 C C33 S N N 0 8.363 3.826 2.428
59 O34 O O34 N N N 0 9.647 3.218 2.581
60 C35 C C35 S N N 0 9.664 2.111 3.484
61 C36 C C36 N N N 0 11.077 1.525 3.546
62 O37 O O37 N N N 0 11.422 0.979 2.272
63 C38 C C38 R N N 0 9.247 2.585 4.879
64 O39 O O39 N N N 0 9.208 1.469 5.771
65 C40 C C40 S N N 0 7.857 3.224 4.797
66 O41 O O41 N N N 0 6.904 2.244 4.381
67 C42 C C42 S N N 0 7.893 4.369 3.78
68 O43 O O43 N N N 0 6.584 4.926 3.643
69 O23 O O23 N N N 0 6.325 3.593 -2.691
70 C22 C C22 R N N 0 5.937 2.904 -3.882
71 C91 C C91 S N N 0 5.336 3.9 -4.876
72 O92 O O92 N N N 0 6.324 4.865 -5.242
73 C93 C C93 S N N 0 4.868 3.145 -6.124
74 O94 O O94 N N N 0 5.991 2.536 -6.763
75 C95 C C95 S N N 0 3.867 2.063 -5.707
76 O96 O O96 N N N 0 2.714 2.677 -5.127
77 C20 C C20 S N N 0 4.525 1.138 -4.681
78 O21 O O21 N N N 0 4.964 1.908 -3.56
79 C19 C C19 N N N 0 3.512 0.09 -4.215
80 O18 O O18 N N N 0 4.157 -0.843 -3.346
81 C16 C C16 R N N 0 3.295 -1.87 -2.851
82 O17 O O17 N N N 0 2.947 -2.755 -3.918
83 C15 C C15 N N N 0 4.013 -2.654 -1.752
84 C14 C C14 N N N 0 3.049 -3.67 -1.137
85 C13 C C13 N N N 0 3.767 -4.454 -0.037
86 C12 C C12 N N N 0 2.803 -5.47 0.578
87 C11 C C11 N N N 0 3.522 -6.254 1.678
88 C10 C C10 N N N 0 2.557 -7.27 2.293
89 C09 C C09 N N N 0 3.276 -8.054 3.393
90 C08 C C08 N N N 0 2.311 -9.071 4.008
91 C07 C C07 N N N 0 3.03 -9.855 5.108
92 C06 C C06 N N N 0 2.066 -10.871 5.723
93 C05 C C05 N N N 0 2.784 -11.655 6.823
94 C04 C C04 N N N 0 1.82 -12.671 7.438
95 C03 C C03 N N N 0 2.538 -13.455 8.538
96 C02 C C02 N N N 0 1.574 -14.471 9.153
97 C01 C C01 N N N 0 2.292 -15.255 10.253
98 HO48 H HO48 N N N 0 4.786 4.65 2.328
99 H50 H H50 N N N 0 1.947 5.346 1.329
100 H50A H H50A N N N 0 1.764 5.335 -0.442
101 H51 H H51 N N N 0 0.651 3.195 1.427
102 H53 H H53 N N N 0 -1.288 2.081 0.106
103 HO54 H HO54 N N N 0 1.323 0.82 -0.036
104 H55 H H55 N N N 0 -1.183 1.952 -2.4
105 H55A H H55A N N N 0 0.306 0.988 -2.254
106 H56 H H56 N N N 0 -0.926 -0.714 -0.936
107 H56A H H56A N N N 0 -2.414 0.251 -1.082
108 H57 H H57 N N N 0 -2.307 0.041 -3.551
109 H57A H H57A N N N 0 -0.819 -0.924 -3.404
110 H58 H H58 N N N 0 -2.051 -2.625 -2.086
111 H58A H H58A N N N 0 -3.539 -1.66 -2.233
112 H59 H H59 N N N 0 -3.432 -1.87 -4.701
113 H59A H H59A N N N 0 -1.944 -2.835 -4.555
114 H60 H H60 N N N 0 -3.175 -4.536 -3.237
115 H60A H H60A N N N 0 -4.664 -3.572 -3.383
116 H61 H H61 N N N 0 -4.557 -3.782 -5.852
117 H61A H H61A N N N 0 -3.069 -4.746 -5.705
118 H62 H H62 N N N 0 -4.3 -6.448 -4.387
119 H62A H H62A N N N 0 -5.789 -5.483 -4.534
120 H63 H H63 N N N 0 -5.682 -5.693 -7.002
121 H63A H H63A N N N 0 -4.193 -6.658 -6.856
122 H64 H H64 N N N 0 -5.425 -8.359 -5.538
123 H64A H H64A N N N 0 -6.914 -7.394 -5.684
124 H65 H H65 N N N 0 -6.807 -7.605 -8.153
125 H65A H H65A N N N 0 -5.318 -8.569 -8.006
126 H66 H H66 N N N 0 -6.55 -10.27 -6.688
127 H66A H H66A N N N 0 -8.039 -9.306 -6.835
128 H67 H H67 N N N 0 -7.932 -9.516 -9.303
129 H67A H H67A N N N 0 -6.443 -10.481 -9.157
130 H68 H H68 N N N 0 -7.675 -12.182 -7.839
131 H68A H H68A N N N 0 -9.164 -11.217 -7.985
132 H69 H H69 N N N 0 -9.107 -13.028 -9.678
133 H69A H H69A N N N 0 -9.057 -11.427 -10.454
134 H69B H H69B N N N 0 -7.568 -12.392 -10.307
135 H97 H H97 N N N 0 -0.434 5.446 1.695
136 H97A H H97A N N N 0 -0.794 5.442 -0.048
137 H71 H H71 N N N 0 -3.14 5.506 0.485
138 HO72 H HO72 N N N 0 -2.685 5.003 3.308
139 H73 H H73 N N N 0 -4.266 3.261 0.548
140 H73A H H73A N N N 0 -4.083 3.258 2.319
141 H74 H H74 N N N 0 -5.4 5.354 2.459
142 H74A H H74A N N N 0 -5.583 5.358 0.688
143 H75 H H75 N N N 0 -6.749 3.172 0.804
144 H75A H H75A N N N 0 -6.567 3.169 2.575
145 H76 H H76 N N N 0 -7.884 5.265 2.714
146 H76A H H76A N N N 0 -8.067 5.268 0.944
147 H77 H H77 N N N 0 -9.233 3.083 1.06
148 H77A H H77A N N N 0 -9.051 3.08 2.831
149 H78 H H78 N N N 0 -10.368 5.176 2.97
150 H78A H H78A N N N 0 -10.55 5.18 1.2
151 H79 H H79 N N N 0 -11.717 2.994 1.316
152 H79A H H79A N N N 0 -11.534 2.991 3.086
153 H80 H H80 N N N 0 -12.852 5.087 3.226
154 H80A H H80A N N N 0 -13.034 5.091 1.456
155 H81 H H81 N N N 0 -14.15 2.845 1.615
156 H82 H H82 N N N 0 -14.896 2.076 3.851
157 H82A H H82A N N N 0 -13.12 2.142 3.758
158 H82B H H82B N N N 0 -14.015 3.424 4.609
159 H83 H H83 N N N 0 -15.437 4.991 3.362
160 H83A H H83A N N N 0 -15.44 5.001 1.582
161 H84 H H84 N N N 0 -16.606 2.812 1.572
162 H84A H H84A N N N 0 -16.602 2.802 3.352
163 H85 H H85 N N N 0 -17.933 4.894 3.366
164 H85A H H85A N N N 0 -17.937 4.904 1.586
165 H86 H H86 N N N 0 -19.102 2.715 1.576
166 H86A H H86A N N N 0 -19.098 2.705 3.356
167 H87 H H87 N N N 0 -20.43 4.797 3.371
168 H87A H H87A N N N 0 -20.434 4.807 1.591
169 H88 H H88 N N N 0 -21.599 2.618 1.581
170 H88A H H88A N N N 0 -21.595 2.608 3.361
171 H89 H H89 N N N 0 -22.926 4.7 3.376
172 H89A H H89A N N N 0 -22.93 4.71 1.596
173 H90 H H90 N N N 0 -25.032 3.739 2.485
174 H90A H H90A N N N 0 -24.095 2.521 1.586
175 H90B H H90B N N N 0 -24.092 2.511 3.366
176 H44 H H44 N N N 0 7.124 4.315 -0.254
177 H24 H H24 N N N 0 6.816 1.755 -1.887
178 H25 H H25 N N N 0 8.869 4.01 -2.016
179 HO26 H HO26 N N N 0 9.751 2.602 -3.732
180 H27 H H27 N N N 0 9.132 1.068 -1.247
181 HO28 H HO28 N N N 0 11.39 1.756 -0.878
182 H29 H H29 N N N 0 9.747 1.977 0.976
183 HO30 H HO30 N N N 0 10.458 4.13 0.224
184 H31 H H31 N N N 0 7.387 1.372 0.515
185 H33 H H33 N N N 0 8.431 4.644 1.712
186 H35 H H35 N N N 0 8.969 1.347 3.137
187 H36 H H36 N N N 0 11.785 2.311 3.808
188 H36A H H36A N N N 0 11.111 0.739 4.3
189 HO37 H HO37 N N N 0 12.306 0.589 2.237
190 H38 H H38 N N N 0 9.965 3.319 5.244
191 HO39 H HO39 N N N 0 8.95 1.697 6.674
192 H40 H H40 N N N 0 7.577 3.612 5.776
193 HO41 H HO41 N N N 0 6.0 2.58 4.308
194 H42 H H42 N N N 0 8.583 5.139 4.123
195 HO43 H HO43 N N N 0 6.531 5.655 3.009
196 H22 H H22 N N N 0 6.811 2.428 -4.327
197 H91 H H91 N N N 0 4.486 4.406 -4.416
198 HO92 H HO92 N N N 0 6.668 5.378 -4.498
199 HO94 H HO94 N N N 0 6.67 3.163 -7.048
200 H93 H H93 N N N 0 4.388 3.84 -6.812
201 H95 H H95 N N N 0 3.57 1.485 -6.582
202 HO96 H HO96 N N N 0 2.249 3.282 -5.721
203 H20 H H20 N N N 0 5.38 0.639 -5.137
204 H19 H H19 N N N 0 2.7 0.583 -3.68
205 H19A H H19A N N N 0 3.11 -0.437 -5.08
206 H16 H H16 N N N 0 2.39 -1.418 -2.444
207 HO17 H HO17 N N N 0 3.705 -3.193 -4.329
208 H15 H H15 N N N 0 4.869 -3.177 -2.178
209 H15A H H15A N N N 0 4.357 -1.965 -0.98
210 H14 H H14 N N N 0 2.193 -3.146 -0.71
211 H14A H H14A N N N 0 2.705 -4.358 -1.908
212 H13 H H13 N N N 0 4.623 -4.977 -0.463
213 H13A H H13A N N N 0 4.111 -3.765 0.735
214 H12 H H12 N N N 0 1.947 -4.947 1.005
215 H12A H H12A N N N 0 2.46 -6.159 -0.194
216 H11 H H11 N N N 0 4.377 -6.778 1.252
217 H11A H H11A N N N 0 3.865 -5.566 2.45
218 H10 H H10 N N N 0 1.702 -6.747 2.72
219 H10A H H10A N N N 0 2.214 -7.959 1.521
220 H09 H H09 N N N 0 4.131 -8.578 2.966
221 H09A H H09A N N N 0 3.619 -7.366 4.165
222 H08 H H08 N N N 0 1.456 -8.547 4.435
223 H08A H H08A N N N 0 1.968 -9.759 3.236
224 H07 H H07 N N N 0 3.885 -10.378 4.681
225 H07A H H07A N N N 0 3.373 -9.166 5.88
226 H06 H H06 N N N 0 1.21 -10.347 6.15
227 H06A H H06A N N N 0 1.722 -11.559 4.951
228 H05 H H05 N N N 0 3.64 -12.178 6.396
229 H05A H H05A N N N 0 3.128 -10.966 7.595
230 H04 H H04 N N N 0 0.964 -12.148 7.865
231 H04A H H04A N N N 0 1.476 -13.36 6.666
232 H03 H H03 N N N 0 3.394 -13.979 8.111
233 H03A H H03A N N N 0 2.882 -12.767 9.31
234 H02 H H02 N N N 0 0.718 -13.948 9.58
235 H02A H H02A N N N 0 1.23 -15.16 8.381
236 H01 H H01 N N N 0 1.605 -15.979 10.691
237 H01A H H01A N N N 0 3.148 -15.779 9.826
238 H01B H H01B N N N 0 2.636 -14.567 11.025



Z69 : Chemical Bonds

Total Number of Bonds: 240
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P46 O47 P O doub 1.48 N N
2 O45 P46 O P sing 1.61 N N
3 P46 O48 P O sing 1.61 N N
4 P46 O49 P O sing 1.61 N N
5 O48 HO48 O H sing 0.97 N N
6 C50 O49 C O sing 1.43 N N
7 C50 C51 C C sing 1.53 N N
8 C50 H50 C H sing 1.09 N N
9 C50 H50A C H sing 1.09 N N
10 C51 O52 C O sing 1.43 N N
11 C51 C97 C C sing 1.53 N N
12 C51 H51 C H sing 1.09 N N
13 O52 C53 O C sing 1.43 N N
14 C53 C55 C C sing 1.53 N N
15 C53 O54 C O sing 1.43 N N
16 C53 H53 C H sing 1.09 N N
17 O54 HO54 O H sing 0.97 N N
18 C56 C55 C C sing 1.53 N N
19 C55 H55 C H sing 1.09 N N
20 C55 H55A C H sing 1.09 N N
21 C57 C56 C C sing 1.53 N N
22 C56 H56 C H sing 1.09 N N
23 C56 H56A C H sing 1.09 N N
24 C58 C57 C C sing 1.53 N N
25 C57 H57 C H sing 1.09 N N
26 C57 H57A C H sing 1.09 N N
27 C59 C58 C C sing 1.53 N N
28 C58 H58 C H sing 1.09 N N
29 C58 H58A C H sing 1.09 N N
30 C60 C59 C C sing 1.53 N N
31 C59 H59 C H sing 1.09 N N
32 C59 H59A C H sing 1.09 N N
33 C61 C60 C C sing 1.53 N N
34 C60 H60 C H sing 1.09 N N
35 C60 H60A C H sing 1.09 N N
36 C62 C61 C C sing 1.53 N N
37 C61 H61 C H sing 1.09 N N
38 C61 H61A C H sing 1.09 N N
39 C63 C62 C C sing 1.53 N N
40 C62 H62 C H sing 1.09 N N
41 C62 H62A C H sing 1.09 N N
42 C64 C63 C C sing 1.53 N N
43 C63 H63 C H sing 1.09 N N
44 C63 H63A C H sing 1.09 N N
45 C65 C64 C C sing 1.53 N N
46 C64 H64 C H sing 1.09 N N
47 C64 H64A C H sing 1.09 N N
48 C65 C66 C C sing 1.53 N N
49 C65 H65 C H sing 1.09 N N
50 C65 H65A C H sing 1.09 N N
51 C67 C66 C C sing 1.53 N N
52 C66 H66 C H sing 1.09 N N
53 C66 H66A C H sing 1.09 N N
54 C67 C68 C C sing 1.53 N N
55 C67 H67 C H sing 1.09 N N
56 C67 H67A C H sing 1.09 N N
57 C69 C68 C C sing 1.53 N N
58 C68 H68 C H sing 1.09 N N
59 C68 H68A C H sing 1.09 N N
60 C69 H69 C H sing 1.09 N N
61 C69 H69A C H sing 1.09 N N
62 C69 H69B C H sing 1.09 N N
63 C97 O70 C O sing 1.43 N N
64 C97 H97 C H sing 1.09 N N
65 C97 H97A C H sing 1.09 N N
66 O70 C71 O C sing 1.43 N N
67 C71 C73 C C sing 1.53 N N
68 C71 O72 C O sing 1.43 N N
69 C71 H71 C H sing 1.09 N N
70 O72 HO72 O H sing 0.97 N N
71 C73 C74 C C sing 1.53 N N
72 C73 H73 C H sing 1.09 N N
73 C73 H73A C H sing 1.09 N N
74 C74 C75 C C sing 1.53 N N
75 C74 H74 C H sing 1.09 N N
76 C74 H74A C H sing 1.09 N N
77 C75 C76 C C sing 1.53 N N
78 C75 H75 C H sing 1.09 N N
79 C75 H75A C H sing 1.09 N N
80 C77 C76 C C sing 1.53 N N
81 C76 H76 C H sing 1.09 N N
82 C76 H76A C H sing 1.09 N N
83 C77 C78 C C sing 1.53 N N
84 C77 H77 C H sing 1.09 N N
85 C77 H77A C H sing 1.09 N N
86 C78 C79 C C sing 1.53 N N
87 C78 H78 C H sing 1.09 N N
88 C78 H78A C H sing 1.09 N N
89 C80 C79 C C sing 1.53 N N
90 C79 H79 C H sing 1.09 N N
91 C79 H79A C H sing 1.09 N N
92 C81 C80 C C sing 1.53 N N
93 C80 H80 C H sing 1.09 N N
94 C80 H80A C H sing 1.09 N N
95 C81 C82 C C sing 1.53 N N
96 C81 C83 C C sing 1.53 N N
97 C81 H81 C H sing 1.09 N N
98 C82 H82 C H sing 1.09 N N
99 C82 H82A C H sing 1.09 N N
100 C82 H82B C H sing 1.09 N N
101 C84 C83 C C sing 1.53 N N
102 C83 H83 C H sing 1.09 N N
103 C83 H83A C H sing 1.09 N N
104 C85 C84 C C sing 1.53 N N
105 C84 H84 C H sing 1.09 N N
106 C84 H84A C H sing 1.09 N N
107 C86 C85 C C sing 1.53 N N
108 C85 H85 C H sing 1.09 N N
109 C85 H85A C H sing 1.09 N N
110 C87 C86 C C sing 1.53 N N
111 C86 H86 C H sing 1.09 N N
112 C86 H86A C H sing 1.09 N N
113 C88 C87 C C sing 1.53 N N
114 C87 H87 C H sing 1.09 N N
115 C87 H87A C H sing 1.09 N N
116 C89 C88 C C sing 1.53 N N
117 C88 H88 C H sing 1.09 N N
118 C88 H88A C H sing 1.09 N N
119 C90 C89 C C sing 1.53 N N
120 C89 H89 C H sing 1.09 N N
121 C89 H89A C H sing 1.09 N N
122 C90 H90 C H sing 1.09 N N
123 C90 H90A C H sing 1.09 N N
124 C90 H90B C H sing 1.09 N N
125 C44 O45 C O sing 1.43 N N
126 C31 C44 C C sing 1.53 N N
127 C44 C24 C C sing 1.53 N N
128 C44 H44 C H sing 1.09 N N
129 C25 C24 C C sing 1.53 N N
130 C24 O23 C O sing 1.43 N N
131 C24 H24 C H sing 1.09 N N
132 C27 C25 C C sing 1.53 N N
133 C25 O26 C O sing 1.43 N N
134 C25 H25 C H sing 1.09 N N
135 O26 HO26 O H sing 0.97 N N
136 C29 C27 C C sing 1.53 N N
137 O28 C27 O C sing 1.43 N N
138 C27 H27 C H sing 1.09 N N
139 O28 HO28 O H sing 0.97 N N
140 O30 C29 O C sing 1.43 N N
141 C29 C31 C C sing 1.53 N N
142 C29 H29 C H sing 1.09 N N
143 O30 HO30 O H sing 0.97 N N
144 O32 C31 O C sing 1.43 N N
145 C31 H31 C H sing 1.09 N N
146 C33 O32 C O sing 1.43 N N
147 O34 C33 O C sing 1.43 N N
148 C33 C42 C C sing 1.53 N N
149 C33 H33 C H sing 1.09 N N
150 C35 O34 C O sing 1.43 N N
151 C36 C35 C C sing 1.53 N N
152 C35 C38 C C sing 1.53 N N
153 C35 H35 C H sing 1.09 N N
154 O37 C36 O C sing 1.43 N N
155 C36 H36 C H sing 1.09 N N
156 C36 H36A C H sing 1.09 N N
157 O37 HO37 O H sing 0.97 N N
158 O39 C38 O C sing 1.43 N N
159 C38 C40 C C sing 1.53 N N
160 C38 H38 C H sing 1.09 N N
161 O39 HO39 O H sing 0.97 N N
162 C40 O41 C O sing 1.43 N N
163 C40 C42 C C sing 1.53 N N
164 C40 H40 C H sing 1.09 N N
165 O41 HO41 O H sing 0.97 N N
166 O43 C42 O C sing 1.43 N N
167 C42 H42 C H sing 1.09 N N
168 O43 HO43 O H sing 0.97 N N
169 C22 O23 C O sing 1.43 N N
170 C91 C22 C C sing 1.53 N N
171 C22 O21 C O sing 1.43 N N
172 C22 H22 C H sing 1.09 N N
173 O92 C91 O C sing 1.43 N N
174 C93 C91 C C sing 1.53 N N
175 C91 H91 C H sing 1.09 N N
176 O92 HO92 O H sing 0.97 N N
177 O94 C93 O C sing 1.43 N N
178 C93 C95 C C sing 1.53 N N
179 C93 H93 C H sing 1.09 N N
180 O94 HO94 O H sing 0.97 N N
181 C95 O96 C O sing 1.43 N N
182 C95 C20 C C sing 1.53 N N
183 C95 H95 C H sing 1.09 N N
184 O96 HO96 O H sing 0.97 N N
185 O21 C20 O C sing 1.43 N N
186 C20 C19 C C sing 1.53 N N
187 C20 H20 C H sing 1.09 N N
188 C19 O18 C O sing 1.43 N N
189 C19 H19 C H sing 1.09 N N
190 C19 H19A C H sing 1.09 N N
191 O18 C16 O C sing 1.43 N N
192 C15 C16 C C sing 1.53 N N
193 C16 O17 C O sing 1.43 N N
194 C16 H16 C H sing 1.09 N N
195 O17 HO17 O H sing 0.97 N N
196 C14 C15 C C sing 1.53 N N
197 C15 H15 C H sing 1.09 N N
198 C15 H15A C H sing 1.09 N N
199 C13 C14 C C sing 1.53 N N
200 C14 H14 C H sing 1.09 N N
201 C14 H14A C H sing 1.09 N N
202 C12 C13 C C sing 1.53 N N
203 C13 H13 C H sing 1.09 N N
204 C13 H13A C H sing 1.09 N N
205 C11 C12 C C sing 1.53 N N
206 C12 H12 C H sing 1.09 N N
207 C12 H12A C H sing 1.09 N N
208 C10 C11 C C sing 1.53 N N
209 C11 H11 C H sing 1.09 N N
210 C11 H11A C H sing 1.09 N N
211 C10 C09 C C sing 1.53 N N
212 C10 H10 C H sing 1.09 N N
213 C10 H10A C H sing 1.09 N N
214 C08 C09 C C sing 1.53 N N
215 C09 H09 C H sing 1.09 N N
216 C09 H09A C H sing 1.09 N N
217 C07 C08 C C sing 1.53 N N
218 C08 H08 C H sing 1.09 N N
219 C08 H08A C H sing 1.09 N N
220 C06 C07 C C sing 1.53 N N
221 C07 H07 C H sing 1.09 N N
222 C07 H07A C H sing 1.09 N N
223 C05 C06 C C sing 1.53 N N
224 C06 H06 C H sing 1.09 N N
225 C06 H06A C H sing 1.09 N N
226 C04 C05 C C sing 1.53 N N
227 C05 H05 C H sing 1.09 N N
228 C05 H05A C H sing 1.09 N N
229 C03 C04 C C sing 1.53 N N
230 C04 H04 C H sing 1.09 N N
231 C04 H04A C H sing 1.09 N N
232 C02 C03 C C sing 1.53 N N
233 C03 H03 C H sing 1.09 N N
234 C03 H03A C H sing 1.09 N N
235 C01 C02 C C sing 1.53 N N
236 C02 H02 C H sing 1.09 N N
237 C02 H02A C H sing 1.09 N N
238 C01 H01 C H sing 1.09 N N
239 C01 H01A C H sing 1.09 N N
240 C01 H01B C H sing 1.09 N N



Z69 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
Z69 3mha Open in New Window Bound ligand 1 1