Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

IX7 : Summary

Code

IX7

One-letter code

X

Molecule name

[(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] (10~{S})-10-methylhenicosanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] 10-methylhenicosanoate

Formula

C70 H131 O24 P

Formal charge

0

Molecular weight

1387.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=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](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=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](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=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]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CCCCCCCCCCC)OC(=O)CCCCCCCCCC)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/C70H131O24P/c1-5-8-11-14-17-20-21-22-23-25-28-33-39-44-55(73)87-49-53-58(76)60(78)65(83)70(91-53)93-67-63(81)61(79)62(80)66(92-69-64(82)59(77)57(75)52(46-71)90-69)68(67)94-95(84,85)88-48-51(89-56(74)45-40-35-27-19-16-13-10-7-3)47-86-54(72)43-38-34-30-29-32-37-42-50(4)41-36-31-26-24-18-15-12-9-6-2/h50-53,57-71,75-83H,5-49H2,1-4H3,(H,84,85)/t50?,51-,52-,53-,57-,58-,59+,60+,61+,62+,63-,64+,65+,66-,67-,68+,69-,70-/m1/s1

IUPAC InChI key

JKZXDYNAHQQSJQ-SDJDXWPFSA-N
IX7

wwPDB Information

Atom count

226 (95 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-14

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



IX7 : Atoms of Molecule

Total Number of Atoms: 226
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N N N 0 12.507 9.721 -0.105
2 O4 O O1 N N N 0 8.505 -3.331 0.124
3 C11 C C2 N N N 0 10.435 5.303 -1.183
4 O3 O O2 N N N 0 5.791 -3.908 -0.405
5 C10 C C3 N N N 0 10.83 6.256 -0.052
6 C12 C C4 N N N 0 9.794 4.047 -0.591
7 C9 C C5 N N N 0 11.471 7.512 -0.644
8 C8 C C6 N N N 0 11.865 8.465 0.487
9 C13 C C7 N N N 0 9.399 3.094 -1.721
10 C14 C C8 N N N 0 8.758 1.838 -1.129
11 O2 O O3 N N N 0 5.593 -2.088 -1.851
12 O1 O O4 N N N 0 7.786 -0.275 -1.958
13 C15 C C9 N N N 0 8.37 0.9 -2.243
14 C16 C C10 N N N 0 7.439 -1.128 -3.081
15 O5 O O5 N N N 0 8.882 -5.439 1.967
16 O O O6 N N N 0 8.584 1.205 -3.392
17 C17 C C11 R N N 0 6.788 -2.412 -2.563
18 C18 C C12 R N N 0 4.916 -3.219 -1.3
19 C19 C C13 R N N 0 6.175 -3.141 0.738
20 C20 C C14 R N N 0 7.576 -3.56 1.186
21 C21 C C15 S N N 0 7.573 -5.047 1.548
22 C22 C C16 S N N 0 6.579 -5.292 2.685
23 C23 C C17 R N N 0 5.177 -4.873 2.237
24 C24 C C18 R N N 0 3.052 -5.767 2.891
25 C25 C C19 R N N 0 3.686 -7.732 4.11
26 C26 C C20 N N N 0 3.924 -9.235 3.95
27 C27 C C21 S N N 0 2.589 -7.498 5.153
28 C28 C C22 S N N 0 2.314 -5.995 5.264
29 C29 C C23 S N N 0 1.93 -5.454 3.884
30 C30 C C24 S N N 0 5.181 -3.386 1.875
31 C31 C C25 N N N 0 0.517 -0.922 2.06
32 C32 C C26 R N N 0 -0.743 -1.081 1.206
33 C33 C C27 N N N 0 -1.885 -0.273 1.826
34 C34 C C28 N N N 0 -4.213 0.122 1.503
35 C35 C C29 N N N 0 -5.52 -0.083 0.783
36 C36 C C30 N N N 0 -6.61 0.753 1.456
37 C37 C C31 N N N 0 -7.938 0.546 0.725
38 C38 C C32 N N N 0 -9.027 1.382 1.399
39 C39 C C33 N N N 0 -10.355 1.174 0.667
40 C56 C C34 N N N 0 -1.163 -1.178 -1.138
41 C57 C C35 N N N 0 -0.944 -0.728 -2.559
42 C58 C C36 N N N 0 -1.837 -1.545 -3.496
43 C59 C C37 N N N 0 -1.614 -1.089 -4.939
44 C60 C C38 N N N 0 -2.507 -1.905 -5.876
45 C61 C C39 N N N 0 -2.285 -1.449 -7.319
46 C62 C C40 N N N 0 -3.178 -2.266 -8.255
47 C63 C C41 N N N 0 -2.955 -1.809 -9.699
48 C64 C C42 N N N 0 -3.848 -2.626 -10.635
49 C65 C C43 N N N 0 -3.626 -2.169 -12.078
50 C66 C C44 N N N 0 -4.518 -2.986 -13.015
51 C67 C C45 S N N 0 4.498 -4.162 -2.432
52 C68 C C46 S N N 0 5.74 -4.579 -3.224
53 C69 C C47 S N N 0 6.445 -3.323 -3.745
54 O10 O O7 N N N 0 3.02 -8.0 6.419
55 O11 O O8 N N N 0 1.241 -5.772 6.181
56 O12 O O9 N N N 0 0.719 -6.075 3.448
57 O13 O O10 N N N 0 3.872 -2.994 1.456
58 O14 O O11 N N N 0 2.896 -2.191 3.64
59 O15 O O12 N N N 0 3.76 -0.435 2.046
60 O16 O O13 N N N 0 1.549 -1.767 1.548
61 O17 O O14 N N N 0 -3.109 -0.517 1.084
62 O18 O O15 N N N 0 -4.158 0.861 2.457
63 O19 O O16 N N N 0 -0.481 -0.598 -0.138
64 O20 O O17 N N N 0 -1.952 -2.061 -0.898
65 O21 O O18 N N N 0 3.581 -3.491 -3.299
66 O22 O O19 N N N 0 5.351 -5.401 -4.327
67 O23 O O20 N N N 0 7.646 -3.696 -4.425
68 O6 O O21 N N N 0 6.575 -6.681 3.023
69 O7 O O22 N N N 0 4.249 -5.102 3.299
70 O8 O O23 N N N 0 3.277 -7.178 2.858
71 O9 O O24 N N N 0 4.93 -9.454 2.958
72 P P P1 N N N 0 3.017 -1.854 2.204
73 H2 H H1 N N N 0 13.395 9.443 -0.672
74 H1 H H2 N N N 0 11.794 10.216 -0.766
75 H39 H H4 N N N 0 9.429 -3.463 0.375
76 H4 H H5 N N N 0 9.723 5.798 -1.843
77 H5 H H6 N N N 0 11.323 5.025 -1.75
78 H7 H H7 N N N 0 9.941 6.534 0.515
79 H6 H H8 N N N 0 11.542 5.761 0.608
80 H8 H H9 N N N 0 10.506 3.552 0.069
81 H9 H H10 N N N 0 8.906 4.325 -0.024
82 H10 H H11 N N N 0 12.359 7.234 -1.211
83 H11 H H12 N N N 0 10.759 8.007 -1.304
84 H12 H H13 N N N 0 12.577 7.97 1.147
85 H13 H H14 N N N 0 10.977 8.743 1.054
86 H15 H H15 N N N 0 8.687 3.589 -2.382
87 H14 H H16 N N N 0 10.288 2.816 -2.289
88 H17 H H17 N N N 0 9.47 1.343 -0.469
89 H16 H H18 N N N 0 7.87 2.116 -0.562
90 H18 H H19 N N N 0 6.74 -0.604 -3.733
91 H19 H H20 N N N 0 8.341 -1.377 -3.64
92 H41 H H21 N N N 0 8.953 -6.371 2.212
93 H20 H H22 N N N 0 7.48 -2.927 -1.897
94 H36 H H23 N N N 0 4.031 -2.886 -0.759
95 H37 H H24 N N N 0 6.178 -2.082 0.48
96 H38 H H25 N N N 0 7.87 -2.975 2.058
97 H40 H H26 N N N 0 7.28 -5.632 0.677
98 H42 H H27 N N N 0 6.872 -4.707 3.557
99 H44 H H28 N N N 0 4.884 -5.458 1.365
100 H45 H H29 N N N 0 2.765 -5.422 1.897
101 H46 H H30 N N N 0 4.607 -7.251 4.438
102 H48 H H31 N N N 0 4.254 -9.654 4.9
103 H47 H H32 N N N 0 2.998 -9.719 3.641
104 H50 H H33 N N N 0 1.679 -8.013 4.846
105 H52 H H34 N N N 0 3.211 -5.486 5.619
106 H54 H H35 N N N 0 1.786 -4.375 3.943
107 H56 H H36 N N N 0 5.474 -2.801 2.746
108 H59 H H37 N N N 0 0.848 0.116 2.028
109 H58 H H38 N N N 0 0.296 -1.201 3.09
110 H H H39 N N N 0 -1.023 -2.134 1.165
111 H61 H H40 N N N 0 -2.022 -0.575 2.864
112 H60 H H41 N N N 0 -1.641 0.789 1.786
113 H63 H H42 N N N 0 -5.415 0.227 -0.257
114 H62 H H43 N N N 0 -5.795 -1.137 0.821
115 H65 H H44 N N N 0 -6.715 0.443 2.496
116 H64 H H45 N N N 0 -6.335 1.807 1.418
117 H67 H H46 N N N 0 -7.832 0.856 -0.315
118 H66 H H47 N N N 0 -8.213 -0.508 0.764
119 H68 H H48 N N N 0 -9.133 1.072 2.438
120 H69 H H49 N N N 0 -8.752 2.436 1.36
121 H21 H H50 N N N 0 -10.25 1.485 -0.372
122 H70 H H51 N N N 0 -10.63 0.12 0.706
123 H105 H H53 N N N 0 -1.194 0.329 -2.649
124 H104 H H54 N N N 0 0.101 -0.878 -2.831
125 H107 H H55 N N N 0 -1.586 -2.602 -3.406
126 H106 H H56 N N N 0 -2.882 -1.395 -3.224
127 H108 H H57 N N N 0 -1.865 -0.032 -5.029
128 H109 H H58 N N N 0 -0.57 -1.239 -5.211
129 H111 H H59 N N N 0 -2.257 -2.962 -5.786
130 H110 H H60 N N N 0 -3.552 -1.755 -5.604
131 H112 H H61 N N N 0 -2.535 -0.392 -7.408
132 H113 H H62 N N N 0 -1.24 -1.599 -7.59
133 H114 H H63 N N N 0 -2.927 -3.323 -8.166
134 H115 H H64 N N N 0 -4.222 -2.115 -7.984
135 H116 H H65 N N N 0 -3.206 -0.752 -9.788
136 H117 H H66 N N N 0 -1.91 -1.959 -9.97
137 H119 H H67 N N N 0 -3.598 -3.683 -10.546
138 H118 H H68 N N N 0 -4.893 -2.476 -10.363
139 H121 H H69 N N N 0 -3.876 -1.112 -12.168
140 H120 H H70 N N N 0 -2.581 -2.319 -12.35
141 H123 H H71 N N N 0 -4.36 -2.661 -14.043
142 H124 H H72 N N N 0 -4.268 -4.043 -12.925
143 H122 H H73 N N N 0 -5.563 -2.836 -12.743
144 H125 H H74 N N N 0 4.02 -5.047 -2.011
145 H127 H H75 N N N 0 6.418 -5.135 -2.575
146 H22 H H76 N N N 0 5.786 -2.794 -4.433
147 H51 H H77 N N N 0 2.372 -7.885 7.129
148 H53 H H78 N N N 0 1.013 -4.84 6.3
149 H55 H H79 N N N 0 0.415 -5.779 2.579
150 H57 H H80 N N N 0 3.874 -0.151 1.129
151 H126 H H81 N N N 0 2.772 -3.194 -2.861
152 H23 H H82 N N N 0 4.892 -6.212 -4.07
153 H24 H H83 N N N 0 7.503 -4.278 -5.184
154 H43 H H84 N N N 0 7.443 -7.027 3.272
155 H49 H H85 N N N 0 5.133 -10.387 2.803
156 C1 C C48 N N N 0 12.901 10.674 1.025
157 C2 C C49 N N N 0 13.542 11.93 0.433
158 C3 C C50 N N N 0 13.936 12.883 1.564
159 C4 C C51 N N N 0 14.578 14.139 0.972
160 C5 C C52 N N N 0 14.972 15.092 2.103
161 C6 C C53 N N N 0 15.614 16.348 1.511
162 C40 C C54 N N N 0 16.008 17.301 2.641
163 C41 C C55 N N N 0 -11.445 2.011 1.341
164 C42 C C56 N N N 0 -12.773 1.803 0.61
165 C43 C C57 N N N 0 -13.862 2.64 1.283
166 C44 C C58 N N N 0 -15.19 2.432 0.552
167 C45 C C59 N N N 0 -16.304 3.169 1.298
168 C46 C C60 N N N 0 -15.08 2.982 -0.871
169 C47 C C61 N N N 0 -17.65 2.86 0.64
170 C48 C C62 N N N 0 -18.764 3.597 1.386
171 C49 C C63 N N N 0 -20.11 3.288 0.728
172 C50 C C64 N N N 0 -21.224 4.024 1.474
173 C51 C C65 N N N 0 -22.57 3.716 0.815
174 C52 C C66 N N N 0 -23.684 4.452 1.561
175 C53 C C67 N N N 0 -25.03 4.143 0.903
176 C54 C C68 N N N 0 -26.144 4.88 1.649
177 C55 C C69 N N N 0 -27.49 4.571 0.99
178 C70 C C70 N N N 0 -28.604 5.308 1.737
179 H3 H H3 N N N 0 12.012 10.952 1.592
180 H25 H H85 N N N 0 13.613 10.179 1.686
181 H26 H H86 N N N 0 14.431 11.652 -0.134
182 H27 H H87 N N N 0 12.83 12.425 -0.227
183 H28 H H88 N N N 0 13.048 13.161 2.131
184 H29 H H89 N N N 0 14.649 12.388 2.224
185 H30 H H90 N N N 0 15.466 13.861 0.405
186 H31 H H91 N N N 0 13.866 14.634 0.312
187 H32 H H92 N N N 0 14.084 15.37 2.67
188 H33 H H93 N N N 0 15.684 14.597 2.763
189 H34 H H94 N N N 0 16.502 16.07 0.944
190 H35 H H95 N N N 0 14.901 16.843 0.851
191 H71 H H96 N N N 0 15.12 17.579 3.209
192 H72 H H97 N N N 0 16.72 16.806 3.302
193 H73 H H98 N N N 0 16.465 18.196 2.22
194 H74 H H99 N N N 0 -11.55 1.701 2.381
195 H75 H H100 N N N 0 -11.17 3.065 1.302
196 H76 H H101 N N N 0 -12.667 2.113 -0.43
197 H77 H H102 N N N 0 -13.048 0.749 0.649
198 H78 H H103 N N N 0 -13.968 2.33 2.323
199 H79 H H104 N N N 0 -13.587 3.694 1.245
200 H80 H H105 N N N 0 -15.421 1.367 0.513
201 H81 H H106 N N N 0 -16.324 2.84 2.338
202 H82 H H107 N N N 0 -16.119 4.242 1.26
203 H83 H H108 N N N 0 -14.849 4.046 -0.833
204 H84 H H109 N N N 0 -14.286 2.457 -1.403
205 H85 H H110 N N N 0 -16.025 2.834 -1.392
206 H86 H H111 N N N 0 -17.63 3.188 -0.399
207 H87 H H112 N N N 0 -17.835 1.786 0.678
208 H88 H H113 N N N 0 -18.784 3.268 2.425
209 H89 H H114 N N N 0 -18.579 4.67 1.348
210 H90 H H115 N N N 0 -20.09 3.616 -0.312
211 H91 H H116 N N N 0 -20.295 2.214 0.766
212 H92 H H117 N N N 0 -21.244 3.696 2.513
213 H93 H H118 N N N 0 -21.039 5.098 1.436
214 H94 H H119 N N N 0 -22.55 4.044 -0.224
215 H95 H H120 N N N 0 -22.755 2.642 0.853
216 H96 H H121 N N N 0 -23.704 4.124 2.601
217 H97 H H122 N N N 0 -23.499 5.526 1.523
218 H98 H H123 N N N 0 -25.01 4.472 -0.136
219 H99 H H124 N N N 0 -25.215 3.07 0.941
220 H100 H H125 N N N 0 -26.164 4.552 2.688
221 H101 H H126 N N N 0 -25.959 5.954 1.611
222 H102 H H127 N N N 0 -27.47 4.9 -0.049
223 H103 H H128 N N N 0 -27.675 3.498 1.029
224 H128 H H129 N N N 0 -29.563 5.088 1.268
225 H129 H H130 N N N 0 -28.624 4.979 2.776
226 H130 H H131 N N N 0 -28.419 6.381 1.699



IX7 : Chemical Bonds

Total Number of Bonds: 228
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O9 C26 O C sing 1.43 N N
2 O10 C27 O C sing 1.43 N N
3 C26 C25 C C sing 1.53 N N
4 O6 C22 O C sing 1.43 N N
5 C25 C27 C C sing 1.53 N N
6 C25 O8 C O sing 1.43 N N
7 C27 C28 C C sing 1.53 N N
8 O5 C21 O C sing 1.43 N N
9 C22 C21 C C sing 1.53 N N
10 C22 C23 C C sing 1.53 N N
11 O8 C24 O C sing 1.43 N N
12 C28 C29 C C sing 1.53 N N
13 C28 O11 C O sing 1.43 N N
14 C21 C20 C C sing 1.53 N N
15 C29 C24 C C sing 1.53 N N
16 C29 O12 C O sing 1.43 N N
17 O7 C24 O C sing 1.43 N N
18 O7 C23 O C sing 1.43 N N
19 C23 C30 C C sing 1.53 N N
20 C20 O4 C O sing 1.43 N N
21 C20 C19 C C sing 1.53 N N
22 O22 C68 O C sing 1.43 N N
23 C68 C67 C C sing 1.53 N N
24 C68 C69 C C sing 1.53 N N
25 O3 C19 O C sing 1.43 N N
26 O3 C18 O C sing 1.43 N N
27 C30 C19 C C sing 1.53 N N
28 C30 O13 C O sing 1.43 N N
29 C67 C18 C C sing 1.53 N N
30 C67 O21 C O sing 1.43 N N
31 O23 C69 O C sing 1.43 N N
32 C18 O2 C O sing 1.43 N N
33 C69 C17 C C sing 1.53 N N
34 O13 P O P sing 1.61 N N
35 C17 O2 C O sing 1.43 N N
36 C17 C16 C C sing 1.53 N N
37 C16 O1 C O sing 1.45 N N
38 O15 P O P sing 1.61 N N
39 P O14 P O doub 1.48 N N
40 P O16 P O sing 1.61 N N
41 O1 C15 O C sing 1.34 N N
42 O16 C31 O C sing 1.43 N N
43 C31 C32 C C sing 1.53 N N
44 C15 O C O doub 1.21 N N
45 C15 C14 C C sing 1.51 N N
46 O19 C32 O C sing 1.45 N N
47 O19 C56 O C sing 1.34 N N
48 C33 C32 C C sing 1.53 N N
49 C33 O17 C O sing 1.45 N N
50 C14 C13 C C sing 1.53 N N
51 C13 C12 C C sing 1.53 N N
52 O17 C34 O C sing 1.34 N N
53 C56 C57 C C sing 1.51 N N
54 C56 O20 C O doub 1.21 N N
55 C57 C58 C C sing 1.53 N N
56 C34 O18 C O doub 1.21 N N
57 C34 C35 C C sing 1.51 N N
58 C12 C11 C C sing 1.53 N N
59 C58 C59 C C sing 1.53 N N
60 C35 C36 C C sing 1.53 N N
61 C11 C10 C C sing 1.53 N N
62 C59 C60 C C sing 1.53 N N
63 C36 C37 C C sing 1.53 N N
64 C60 C61 C C sing 1.53 N N
65 C10 C9 C C sing 1.53 N N
66 C37 C38 C C sing 1.53 N N
67 C61 C62 C C sing 1.53 N N
68 C9 C8 C C sing 1.53 N N
69 C38 C39 C C sing 1.53 N N
70 C62 C63 C C sing 1.53 N N
71 C8 C7 C C sing 1.53 N N
72 C63 C64 C C sing 1.53 N N
73 C65 C64 C C sing 1.53 N N
74 C65 C66 C C sing 1.53 N N
75 C7 H2 C H sing 1.09 N N
76 C7 H1 C H sing 1.09 N N
77 O4 H39 O H sing 0.97 N N
78 C11 H4 C H sing 1.09 N N
79 C11 H5 C H sing 1.09 N N
80 C10 H7 C H sing 1.09 N N
81 C10 H6 C H sing 1.09 N N
82 C12 H8 C H sing 1.09 N N
83 C12 H9 C H sing 1.09 N N
84 C9 H10 C H sing 1.09 N N
85 C9 H11 C H sing 1.09 N N
86 C8 H12 C H sing 1.09 N N
87 C8 H13 C H sing 1.09 N N
88 C13 H15 C H sing 1.09 N N
89 C13 H14 C H sing 1.09 N N
90 C14 H17 C H sing 1.09 N N
91 C14 H16 C H sing 1.09 N N
92 C16 H18 C H sing 1.09 N N
93 C16 H19 C H sing 1.09 N N
94 O5 H41 O H sing 0.97 N N
95 C17 H20 C H sing 1.09 N N
96 C18 H36 C H sing 1.09 N N
97 C19 H37 C H sing 1.09 N N
98 C20 H38 C H sing 1.09 N N
99 C21 H40 C H sing 1.09 N N
100 C22 H42 C H sing 1.09 N N
101 C23 H44 C H sing 1.09 N N
102 C24 H45 C H sing 1.09 N N
103 C25 H46 C H sing 1.09 N N
104 C26 H48 C H sing 1.09 N N
105 C26 H47 C H sing 1.09 N N
106 C27 H50 C H sing 1.09 N N
107 C28 H52 C H sing 1.09 N N
108 C29 H54 C H sing 1.09 N N
109 C30 H56 C H sing 1.09 N N
110 C31 H59 C H sing 1.09 N N
111 C31 H58 C H sing 1.09 N N
112 C32 H C H sing 1.09 N N
113 C33 H61 C H sing 1.09 N N
114 C33 H60 C H sing 1.09 N N
115 C35 H63 C H sing 1.09 N N
116 C35 H62 C H sing 1.09 N N
117 C36 H65 C H sing 1.09 N N
118 C36 H64 C H sing 1.09 N N
119 C37 H67 C H sing 1.09 N N
120 C37 H66 C H sing 1.09 N N
121 C38 H68 C H sing 1.09 N N
122 C38 H69 C H sing 1.09 N N
123 C39 H21 C H sing 1.09 N N
124 C39 H70 C H sing 1.09 N N
125 C57 H105 C H sing 1.09 N N
126 C57 H104 C H sing 1.09 N N
127 C58 H107 C H sing 1.09 N N
128 C58 H106 C H sing 1.09 N N
129 C59 H108 C H sing 1.09 N N
130 C59 H109 C H sing 1.09 N N
131 C60 H111 C H sing 1.09 N N
132 C60 H110 C H sing 1.09 N N
133 C61 H112 C H sing 1.09 N N
134 C61 H113 C H sing 1.09 N N
135 C62 H114 C H sing 1.09 N N
136 C62 H115 C H sing 1.09 N N
137 C63 H116 C H sing 1.09 N N
138 C63 H117 C H sing 1.09 N N
139 C64 H119 C H sing 1.09 N N
140 C64 H118 C H sing 1.09 N N
141 C65 H121 C H sing 1.09 N N
142 C65 H120 C H sing 1.09 N N
143 C66 H123 C H sing 1.09 N N
144 C66 H124 C H sing 1.09 N N
145 C66 H122 C H sing 1.09 N N
146 C67 H125 C H sing 1.09 N N
147 C68 H127 C H sing 1.09 N N
148 C69 H22 C H sing 1.09 N N
149 O10 H51 O H sing 0.97 N N
150 O11 H53 O H sing 0.97 N N
151 O12 H55 O H sing 0.97 N N
152 O15 H57 O H sing 0.97 N N
153 O21 H126 O H sing 0.97 N N
154 O22 H23 O H sing 0.97 N N
155 O23 H24 O H sing 0.97 N N
156 O6 H43 O H sing 0.97 N N
157 O9 H49 O H sing 0.97 N N
158 C7 C1 C C sing 1.53 N N
159 C1 C2 C C sing 1.53 N N
160 C2 C3 C C sing 1.53 N N
161 C3 C4 C C sing 1.53 N N
162 C4 C5 C C sing 1.53 N N
163 C5 C6 C C sing 1.53 N N
164 C6 C40 C C sing 1.53 N N
165 C39 C41 C C sing 1.53 N N
166 C41 C42 C C sing 1.53 N N
167 C42 C43 C C sing 1.53 N N
168 C43 C44 C C sing 1.53 N N
169 C44 C45 C C sing 1.53 N N
170 C44 C46 C C sing 1.53 N N
171 C45 C47 C C sing 1.53 N N
172 C47 C48 C C sing 1.53 N N
173 C48 C49 C C sing 1.53 N N
174 C49 C50 C C sing 1.53 N N
175 C50 C51 C C sing 1.53 N N
176 C51 C52 C C sing 1.53 N N
177 C52 C53 C C sing 1.53 N N
178 C53 C54 C C sing 1.53 N N
179 C54 C55 C C sing 1.53 N N
180 C55 C70 C C sing 1.53 N N
181 C1 H3 C H sing 1.09 N N
182 C1 H25 C H sing 1.09 N N
183 C2 H26 C H sing 1.09 N N
184 C2 H27 C H sing 1.09 N N
185 C3 H28 C H sing 1.09 N N
186 C3 H29 C H sing 1.09 N N
187 C4 H30 C H sing 1.09 N N
188 C4 H31 C H sing 1.09 N N
189 C5 H32 C H sing 1.09 N N
190 C5 H33 C H sing 1.09 N N
191 C6 H34 C H sing 1.09 N N
192 C6 H35 C H sing 1.09 N N
193 C40 H71 C H sing 1.09 N N
194 C40 H72 C H sing 1.09 N N
195 C40 H73 C H sing 1.09 N N
196 C41 H74 C H sing 1.09 N N
197 C41 H75 C H sing 1.09 N N
198 C42 H76 C H sing 1.09 N N
199 C42 H77 C H sing 1.09 N N
200 C43 H78 C H sing 1.09 N N
201 C43 H79 C H sing 1.09 N N
202 C44 H80 C H sing 1.09 N N
203 C45 H81 C H sing 1.09 N N
204 C45 H82 C H sing 1.09 N N
205 C46 H83 C H sing 1.09 N N
206 C46 H84 C H sing 1.09 N N
207 C46 H85 C H sing 1.09 N N
208 C47 H86 C H sing 1.09 N N
209 C47 H87 C H sing 1.09 N N
210 C48 H88 C H sing 1.09 N N
211 C48 H89 C H sing 1.09 N N
212 C49 H90 C H sing 1.09 N N
213 C49 H91 C H sing 1.09 N N
214 C50 H92 C H sing 1.09 N N
215 C50 H93 C H sing 1.09 N N
216 C51 H94 C H sing 1.09 N N
217 C51 H95 C H sing 1.09 N N
218 C52 H96 C H sing 1.09 N N
219 C52 H97 C H sing 1.09 N N
220 C53 H98 C H sing 1.09 N N
221 C53 H99 C H sing 1.09 N N
222 C54 H100 C H sing 1.09 N N
223 C54 H101 C H sing 1.09 N N
224 C55 H102 C H sing 1.09 N N
225 C55 H103 C H sing 1.09 N N
226 C70 H128 C H sing 1.09 N N
227 C70 H129 C H sing 1.09 N N
228 C70 H130 C H sing 1.09 N N



IX7 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
IX7 7qhm Open in New Window Bound ligand 2 1
IX7 7qho Open in New Window Bound ligand 2 1