Chemical Components in the PDB

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6ID : Summary

Code

6ID

One-letter code

X

Molecule name

~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-[[$l^{1}-azanyl($l^{2}-azanylidene)methyl]-$l^{2}-azanyl]-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]-9-oxidanylidene-9-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanamide

Formula

C61 H112 N34 O9

Formal charge

0

Molecular weight

1465.764 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=N)NCCC[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](CCCNC(N)=N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCN(CC3)C(=O)CCCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]ccc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCN/C(=N\[H])/N)C(=O)N[C@H](CCCN/C(=N\[H])/N)C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCN/C(=N/[H])/N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N)NC(=O)CCCCCCCC(=O)N1CCN(CC1)c2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C61H112N34O9/c62-46(98)37(13-6-23-78-55(63)64)88-50(100)39(15-8-25-80-57(67)68)90-52(102)41(17-10-27-82-59(71)72)92-54(104)43(19-12-29-84-61(75)76)93-53(103)42(18-11-28-83-60(73)74)91-51(101)40(16-9-26-81-58(69)70)89-49(99)38(14-7-24-79-56(65)66)87-44(96)20-4-2-1-3-5-21-45(97)94-31-33-95(34-32-94)48-36-22-30-77-47(36)85-35-86-48/h22,30,35,37-43H,1-21,23-29,31-34H2,(H2,62,98)(H,87,96)(H,88,100)(H,89,99)(H,90,102)(H,91,101)(H,92,104)(H,93,103)(H4,63,64,78)(H4,65,66,79)(H4,67,68,80)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H4,75,76,84)(H,77,85,86)/t37-,38-,39-,40-,41-,42-,43-/m1/s1

IUPAC InChI key

SSDHZXINAGNUJJ-UMZPFTBHSA-N
6ID

wwPDB Information

Atom count

216 (104 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2021-07-30

Status

Released

Obsoleted

Not Assigned



6ID : Atoms of Molecule

Total Number of Atoms: 216
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 20.741 -1.172 0.495
2 C2 C C1 N N N 0 20.449 -1.204 -0.944
3 O2 O O1 N N N 0 -14.325 1.166 1.149
4 N3 N N2 N Y N 0 23.364 -4.163 1.491
5 C4 C C2 N Y N 0 22.046 -2.334 2.174
6 N4 N N3 N Y N 0 22.097 -3.017 -0.071
7 C5 C C3 N Y N 0 22.947 -3.371 2.478
8 C6 C C4 N Y N 0 22.488 -2.276 4.382
9 O8 O O2 N N N 0 7.352 1.081 -1.806
10 C18 C C5 N N N 0 7.28 1.017 -0.598
11 C17 C C6 N N N 0 8.533 0.865 0.225
12 C16 C C7 N N N 0 9.749 0.816 -0.702
13 C15 C C8 N N N 0 11.021 0.662 0.133
14 C14 C C9 N N N 0 12.237 0.613 -0.794
15 C13 C C10 N N N 0 13.51 0.459 0.041
16 C12 C C11 N N N 0 14.726 0.41 -0.887
17 C11 C C12 N N N 0 15.998 0.256 -0.052
18 C C C13 N N N 0 17.196 0.208 -0.965
19 N N N4 N N N 0 18.433 0.074 -0.447
20 C10 C C14 N N N 0 18.637 -0.026 1.006
21 C9 C C15 N N N 0 19.509 -1.254 1.291
22 C3 C C16 N Y N 0 21.625 -2.177 0.845
23 C8 C C17 N Y N 0 22.942 -3.978 0.259
24 N2 N N5 N Y N 0 23.194 -3.309 3.822
25 C7 C C18 N Y N 0 21.773 -1.647 3.435
26 C1 C C19 N N N 0 19.616 0.025 -1.321
27 O O O3 N N N 0 17.047 0.289 -2.166
28 N5 N N6 N N N 0 6.078 1.083 0.01
29 C19 C C20 R N N 0 4.86 1.231 -0.789
30 C57 C C21 N N N 0 4.624 2.712 -1.091
31 C58 C C22 N N N 0 5.756 3.239 -1.976
32 C59 C C23 N N N 0 5.521 4.72 -2.278
33 N31 N N7 N N N 0 6.604 5.224 -3.125
34 C60 C C24 N N N 0 6.607 6.538 -3.528
35 N33 N N8 N N N 0 5.593 7.38 -3.136
36 N32 N N9 N N N 0 7.571 6.987 -4.282
37 C20 C C25 N N N 0 3.685 0.682 -0.022
38 O7 O O4 N N N 0 3.85 0.213 1.085
39 N6 N N10 N N N 0 2.452 0.711 -0.564
40 C21 C C26 R N N 0 1.31 0.178 0.182
41 C53 C C27 N N N 0 1.214 -1.332 -0.044
42 C54 C C28 N N N 0 2.444 -2.017 0.554
43 C55 C C29 N N N 0 2.348 -3.527 0.327
44 N28 N N11 N N N 0 3.526 -4.183 0.9
45 C56 C C30 N N N 0 3.661 -5.549 0.817
46 N30 N N12 N N N 0 2.69 -6.299 0.196
47 N29 N N13 N N N 0 4.709 -6.133 1.326
48 C22 C C31 N N N 0 0.043 0.839 -0.296
49 O6 O O5 N N N 0 0.09 1.675 -1.174
50 N7 N N14 N N N 0 -1.141 0.503 0.252
51 C23 C C32 R N N 0 -2.372 1.146 -0.213
52 C49 C C33 N N N 0 -2.57 2.468 0.531
53 C50 C C34 N N N 0 -1.443 3.435 0.161
54 C51 C C35 N N N 0 -1.641 4.757 0.905
55 N25 N N15 N N N 0 -0.562 5.683 0.551
56 C52 C C36 N N N 0 -0.529 6.942 1.101
57 N27 N N16 N N N 0 -1.457 7.313 1.938
58 N26 N N17 N N N 0 0.484 7.811 0.768
59 C24 C C37 N N N 0 -3.545 0.239 0.055
60 O5 O O6 N N N 0 -3.37 -0.839 0.582
61 N8 N N18 N N N 0 -4.789 0.625 -0.292
62 C25 C C38 R N N 0 -5.929 -0.257 -0.031
63 C45 C C39 N N N 0 -6.076 -1.254 -1.183
64 C46 C C40 N N N 0 -4.854 -2.173 -1.221
65 C47 C C41 N N N 0 -5.001 -3.17 -2.372
66 N22 N N19 N N N 0 -3.83 -4.05 -2.408
67 C48 C C42 N N N 0 -3.739 -5.033 -3.365
68 N24 N N20 N N N 0 -4.746 -5.19 -4.288
69 N23 N N21 N N N 0 -2.698 -5.816 -3.398
70 C26 C C43 N N N 0 -7.186 0.567 0.083
71 O4 O O7 N N N 0 -7.134 1.772 -0.04
72 N9 N N22 N N N 0 -8.367 -0.036 0.324
73 C27 C C44 R N N 0 -9.589 0.765 0.435
74 C41 C C45 N N N 0 -9.729 1.284 1.867
75 C42 C C46 N N N 0 -8.583 2.25 2.175
76 C43 C C47 N N N 0 -8.723 2.769 3.607
77 N19 N N23 N N N 0 -7.626 3.693 3.901
78 C44 C C48 N N N 0 -7.542 4.29 5.137
79 N21 N N24 N N N 0 -8.439 4.033 6.047
80 N20 N N25 N N N 0 -6.512 5.157 5.413
81 C28 C C49 N N N 0 -10.782 -0.088 0.091
82 O3 O O8 N N N 0 -10.628 -1.251 -0.218
83 N10 N N26 N N N 0 -12.021 0.44 0.125
84 C29 C C50 R N N 0 -13.182 -0.389 -0.209
85 C37 C C51 N N N 0 -13.385 -0.394 -1.726
86 C38 C C52 N N N 0 -12.192 -1.076 -2.398
87 C39 C C53 N N N 0 -12.395 -1.081 -3.915
88 N16 N N27 N N N 0 -11.253 -1.734 -4.558
89 C40 C C54 N N N 0 -11.213 -1.857 -5.927
90 N18 N N28 N N N 0 -10.196 -2.438 -6.5
91 N17 N N29 N N N 0 -12.245 -1.366 -6.692
92 C30 C C55 N N N 0 -14.41 0.171 0.46
93 N11 N N30 N N N 0 -15.603 -0.433 0.294
94 N12 N N31 N N N 0 -18.5 1.846 0.483
95 C31 C C56 R N N 0 -16.797 0.112 0.945
96 C32 C C57 N N N 0 -17.389 1.197 0.082
97 O1 O O9 N N N 0 -16.864 1.487 -0.972
98 C33 C C58 N N N 0 -17.826 -1.003 1.138
99 C34 C C59 N N N 0 -17.273 -2.045 2.113
100 C35 C C60 N N N 0 -18.302 -3.16 2.306
101 N13 N N32 N N N 0 -17.773 -4.157 3.24
102 C36 C C61 N N N 0 -18.526 -5.259 3.569
103 N15 N N33 N N N 0 -19.776 -5.425 3.022
104 N14 N N34 N N N 0 -18.054 -6.146 4.4
105 H1 H H1 N N N 0 21.383 -1.196 -1.505
106 H2 H H2 N N N 0 19.89 -2.109 -1.181
107 H3 H H3 N N N 0 22.504 -2.008 5.429
108 H4 H H4 N N N 0 8.627 1.713 0.904
109 H5 H H5 N N N 0 8.479 -0.058 0.802
110 H6 H H6 N N N 0 9.655 -0.031 -1.381
111 H7 H H7 N N N 0 9.803 1.74 -1.279
112 H8 H H8 N N N 0 11.116 1.51 0.812
113 H9 H H9 N N N 0 10.967 -0.261 0.71
114 H10 H H10 N N N 0 12.143 -0.235 -1.473
115 H11 H H11 N N N 0 12.291 1.536 -1.372
116 H12 H H12 N N N 0 13.604 1.306 0.719
117 H13 H H13 N N N 0 13.456 -0.464 0.618
118 H14 H H14 N N N 0 14.632 -0.438 -1.565
119 H15 H H15 N N N 0 14.78 1.333 -1.464
120 H16 H H16 N N N 0 16.093 1.103 0.627
121 H17 H H17 N N N 0 15.944 -0.668 0.526
122 H18 H H18 N N N 0 19.139 0.871 1.368
123 H19 H H19 N N N 0 17.674 -0.138 1.504
124 H20 H H20 N N N 0 18.962 -2.158 1.023
125 H21 H H21 N N N 0 19.761 -1.283 2.351
126 H22 H H22 N N N 0 23.302 -4.639 -0.516
127 H23 H H23 N N N 0 23.783 -3.908 4.308
128 H24 H H24 N N N 0 21.123 -0.797 3.578
129 H25 H H25 N N N 0 20.211 0.928 -1.182
130 H26 H H26 N N N 0 19.299 -0.051 -2.361
131 H27 H H27 N N N 0 6.021 1.032 0.977
132 H28 H H28 N N N 0 4.971 0.683 -1.725
133 H29 H H29 N N N 0 3.673 2.831 -1.609
134 H30 H H30 N N N 0 4.602 3.274 -0.157
135 H31 H H31 N N N 0 6.708 3.12 -1.458
136 H32 H H32 N N N 0 5.778 2.677 -2.91
137 H33 H H33 N N N 0 4.569 4.839 -2.796
138 H34 H H34 N N N 0 5.498 5.282 -1.344
139 H35 H H35 N N N 0 7.319 4.63 -3.402
140 H36 H H36 N N N 0 4.875 7.046 -2.575
141 H37 H H37 N N N 0 5.595 8.307 -3.42
142 H38 H H38 N N N 0 7.573 7.914 -4.567
143 H40 H H40 N N N 0 2.32 1.086 -1.449
144 H41 H H41 N N N 0 1.445 0.378 1.245
145 H42 H H42 N N N 0 0.314 -1.715 0.438
146 H43 H H43 N N N 0 1.168 -1.537 -1.114
147 H44 H H44 N N N 0 3.343 -1.634 0.071
148 H45 H H45 N N N 0 2.49 -1.813 1.623
149 H46 H H46 N N N 0 1.448 -3.911 0.809
150 H47 H H47 N N N 0 2.302 -3.732 -0.743
151 H48 H H48 N N N 0 4.211 -3.654 1.337
152 H49 H H49 N N N 0 1.909 -5.865 -0.183
153 H50 H H50 N N N 0 2.785 -7.263 0.138
154 H51 H H51 N N N 0 4.804 -7.096 1.267
155 H53 H H53 N N N 0 -1.178 -0.165 0.954
156 H54 H H54 N N N 0 -2.299 1.339 -1.284
157 H55 H H55 N N N 0 -3.529 2.903 0.251
158 H56 H H56 N N N 0 -2.554 2.286 1.606
159 H57 H H57 N N N 0 -0.484 3.0 0.442
160 H58 H H58 N N N 0 -1.459 3.617 -0.914
161 H59 H H59 N N N 0 -2.6 5.192 0.625
162 H60 H H60 N N N 0 -1.625 4.575 1.98
163 H61 H H61 N N N 0 0.129 5.407 -0.072
164 H62 H H62 N N N 0 -2.171 6.7 2.173
165 H64 H H64 N N N 0 1.174 7.536 0.146
166 H65 H H65 N N N 0 0.507 8.7 1.157
167 H66 H H66 N N N 0 -4.929 1.487 -0.714
168 H67 H H67 N N N 0 -5.764 -0.799 0.9
169 H68 H H68 N N N 0 -6.976 -1.852 -1.033
170 H69 H H69 N N N 0 -6.153 -0.712 -2.125
171 H70 H H70 N N N 0 -3.955 -1.576 -1.37
172 H71 H H71 N N N 0 -4.778 -2.716 -0.278
173 H72 H H72 N N N 0 -5.9 -3.768 -2.223
174 H73 H H73 N N N 0 -5.077 -2.628 -3.315
175 H74 H H74 N N N 0 -3.12 -3.94 -1.757
176 H75 H H75 N N N 0 -5.521 -4.607 -4.264
177 H76 H H76 N N N 0 -4.682 -5.884 -4.963
178 H77 H H77 N N N 0 -1.987 -5.706 -2.747
179 H79 H H79 N N N 0 -8.409 -1.0 0.422
180 H80 H H80 N N N 0 -9.535 1.608 -0.253
181 H81 H H81 N N N 0 -10.681 1.805 1.974
182 H82 H H82 N N N 0 -9.694 0.445 2.563
183 H83 H H83 N N N 0 -7.631 1.729 2.069
184 H84 H H84 N N N 0 -8.618 3.088 1.479
185 H85 H H85 N N N 0 -9.675 3.289 3.713
186 H86 H H86 N N N 0 -8.689 1.93 4.302
187 H87 H H87 N N N 0 -6.958 3.884 3.224
188 H88 H H88 N N N 0 -8.38 4.454 6.919
189 H90 H H90 N N N 0 -5.844 5.348 4.736
190 H91 H H91 N N N 0 -6.453 5.578 6.285
191 H92 H H92 N N N 0 -12.145 1.37 0.372
192 H93 H H93 N N N 0 -13.012 -1.408 0.138
193 H94 H H94 N N N 0 -14.298 -0.937 -1.968
194 H95 H H95 N N N 0 -13.466 0.632 -2.085
195 H96 H H96 N N N 0 -11.278 -0.533 -2.156
196 H97 H H97 N N N 0 -12.111 -2.102 -2.039
197 H98 H H98 N N N 0 -13.308 -1.624 -4.157
198 H99 H H99 N N N 0 -12.476 -0.055 -4.273
199 H100 H H100 N N N 0 -10.525 -2.08 -4.019
200 H101 H H101 N N N 0 -10.168 -2.524 -7.466
201 H103 H H103 N N N 0 -13.001 -0.933 -6.266
202 H104 H H104 N N N 0 -12.216 -1.453 -7.657
203 H105 H H105 N N N 0 -15.671 -1.228 -0.258
204 H106 H H106 N N N 0 -16.525 0.527 1.915
205 H107 H H107 N N N 0 -18.919 1.614 1.327
206 H108 H H108 N N N 0 -18.881 2.544 -0.072
207 H109 H H109 N N N 0 -18.748 -0.582 1.54
208 H110 H H110 N N N 0 -18.033 -1.478 0.178
209 H111 H H111 N N N 0 -16.352 -2.466 1.71
210 H112 H H112 N N N 0 -17.067 -1.57 3.072
211 H39 H H39 N N N 0 -18.586 -6.924 4.632
212 H52 H H52 N N N 0 -19.224 -2.739 2.709
213 H63 H H63 N N N 0 -18.509 -3.634 1.347
214 H78 H H78 N N N 0 -16.89 -4.04 3.626
215 H89 H H89 N N N 0 -20.308 -6.203 3.255
216 H102 H H102 N N N 0 -20.127 -4.765 2.404



6ID : Chemical Bonds

Total Number of Bonds: 218
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N14 C36 N C doub 1.3 N N
2 C35 C34 C C sing 1.53 N N
3 C35 N13 C N sing 1.46 N N
4 O1 C32 O C doub 1.21 N N
5 N18 C40 N C doub 1.3 N N
6 C34 C33 C C sing 1.53 N N
7 N23 C48 N C doub 1.3 N N
8 C33 C31 C C sing 1.53 N N
9 C36 N13 C N sing 1.37 N N
10 C36 N15 C N sing 1.37 N N
11 C32 N12 C N sing 1.35 N N
12 C32 C31 C C sing 1.51 N N
13 C31 N11 C N sing 1.47 N N
14 C40 N16 C N sing 1.38 N N
15 C40 N17 C N sing 1.38 N N
16 C48 N24 C N sing 1.38 N N
17 C48 N22 C N sing 1.37 N N
18 N16 C39 N C sing 1.46 N N
19 C39 C38 C C sing 1.53 N N
20 N22 C47 N C sing 1.47 N N
21 N11 C30 N C sing 1.35 N N
22 C38 C37 C C sing 1.53 N N
23 C30 C29 C C sing 1.51 N N
24 C30 O2 C O doub 1.21 N N
25 C29 C37 C C sing 1.53 N N
26 C29 N10 C N sing 1.47 N N
27 O3 C28 O C doub 1.21 N N
28 C47 C46 C C sing 1.53 N N
29 C45 C46 C C sing 1.53 N N
30 C45 C25 C C sing 1.53 N N
31 N10 C28 N C sing 1.35 N N
32 C28 C27 C C sing 1.51 N N
33 C25 C26 C C sing 1.51 N N
34 C25 N8 C N sing 1.46 N N
35 O4 C26 O C doub 1.21 N N
36 C26 N9 C N sing 1.35 N N
37 C27 N9 C N sing 1.47 N N
38 C27 C41 C C sing 1.53 N N
39 C41 C42 C C sing 1.53 N N
40 N8 C24 N C sing 1.35 N N
41 C42 C43 C C sing 1.53 N N
42 C24 O5 C O doub 1.21 N N
43 C24 C23 C C sing 1.51 N N
44 O8 C18 O C doub 1.21 N N
45 C43 N19 C N sing 1.46 N N
46 O6 C22 O C doub 1.21 N N
47 N5 C18 N C sing 1.35 N N
48 N5 C19 N C sing 1.46 N N
49 C18 C17 C C sing 1.51 N N
50 C23 C49 C C sing 1.53 N N
51 C23 N7 C N sing 1.46 N N
52 N27 C52 N C doub 1.3 N N
53 C19 C57 C C sing 1.53 N N
54 C19 C20 C C sing 1.51 N N
55 C22 N7 C N sing 1.35 N N
56 C22 C21 C C sing 1.51 N N
57 N19 C44 N C sing 1.38 N N
58 C49 C50 C C sing 1.53 N N
59 C17 C16 C C sing 1.53 N N
60 N6 C20 N C sing 1.35 N N
61 N6 C21 N C sing 1.46 N N
62 C57 C58 C C sing 1.53 N N
63 C58 C59 C C sing 1.53 N N
64 C20 O7 C O doub 1.21 N N
65 C52 N26 C N sing 1.38 N N
66 C52 N25 C N sing 1.37 N N
67 C21 C53 C C sing 1.53 N N
68 C50 C51 C C sing 1.53 N N
69 C44 N21 C N doub 1.3 N N
70 C44 N20 C N sing 1.37 N N
71 C51 N25 C N sing 1.47 N N
72 C59 N31 C N sing 1.46 N N
73 C53 C54 C C sing 1.53 N N
74 C16 C15 C C sing 1.53 N N
75 N31 C60 N C sing 1.37 N N
76 C15 C14 C C sing 1.53 N N
77 C54 C55 C C sing 1.53 N N
78 C55 N28 C N sing 1.47 N N
79 C60 N32 C N doub 1.3 N N
80 C60 N33 C N sing 1.38 N N
81 C14 C13 C C sing 1.53 N N
82 N28 C56 N C sing 1.38 N N
83 N29 C56 N C doub 1.3 N N
84 C13 C12 C C sing 1.53 N N
85 C56 N30 C N sing 1.38 N N
86 C12 C11 C C sing 1.53 N N
87 C11 C C C sing 1.51 N N
88 C O C O doub 1.21 N N
89 C N C N sing 1.35 N N
90 C10 N C N sing 1.47 N N
91 C10 C9 C C sing 1.53 N N
92 N C1 N C sing 1.47 N N
93 C9 N1 C N sing 1.47 N N
94 C1 C2 C C sing 1.53 N N
95 C2 N1 C N sing 1.47 N N
96 N1 C3 N C sing 1.38 N N
97 N4 C3 N C doub 1.33 N Y
98 N4 C8 N C sing 1.32 N Y
99 C3 C4 C C sing 1.4 N Y
100 C8 N3 C N doub 1.32 N Y
101 C4 C7 C C sing 1.46 N Y
102 C4 C5 C C doub 1.41 N Y
103 N3 C5 N C sing 1.33 N Y
104 C7 C6 C C doub 1.34 N Y
105 C5 N2 C N sing 1.37 N Y
106 C6 N2 C N sing 1.37 N Y
107 C2 H1 C H sing 1.09 N N
108 C2 H2 C H sing 1.09 N N
109 C6 H3 C H sing 1.08 N N
110 C17 H4 C H sing 1.09 N N
111 C17 H5 C H sing 1.09 N N
112 C16 H6 C H sing 1.09 N N
113 C16 H7 C H sing 1.09 N N
114 C15 H8 C H sing 1.09 N N
115 C15 H9 C H sing 1.09 N N
116 C14 H10 C H sing 1.09 N N
117 C14 H11 C H sing 1.09 N N
118 C13 H12 C H sing 1.09 N N
119 C13 H13 C H sing 1.09 N N
120 C12 H14 C H sing 1.09 N N
121 C12 H15 C H sing 1.09 N N
122 C11 H16 C H sing 1.09 N N
123 C11 H17 C H sing 1.09 N N
124 C10 H18 C H sing 1.09 N N
125 C10 H19 C H sing 1.09 N N
126 C9 H20 C H sing 1.09 N N
127 C9 H21 C H sing 1.09 N N
128 C8 H22 C H sing 1.08 N N
129 N2 H23 N H sing 0.97 N N
130 C7 H24 C H sing 1.08 N N
131 C1 H25 C H sing 1.09 N N
132 C1 H26 C H sing 1.09 N N
133 N5 H27 N H sing 0.97 N N
134 C19 H28 C H sing 1.09 N N
135 C57 H29 C H sing 1.09 N N
136 C57 H30 C H sing 1.09 N N
137 C58 H31 C H sing 1.09 N N
138 C58 H32 C H sing 1.09 N N
139 C59 H33 C H sing 1.09 N N
140 C59 H34 C H sing 1.09 N N
141 N31 H35 N H sing 0.97 N N
142 N33 H36 N H sing 0.97 N N
143 N33 H37 N H sing 0.97 N N
144 N32 H38 N H sing 0.97 N N
145 N6 H40 N H sing 0.97 N N
146 C21 H41 C H sing 1.09 N N
147 C53 H42 C H sing 1.09 N N
148 C53 H43 C H sing 1.09 N N
149 C54 H44 C H sing 1.09 N N
150 C54 H45 C H sing 1.09 N N
151 C55 H46 C H sing 1.09 N N
152 C55 H47 C H sing 1.09 N N
153 N28 H48 N H sing 0.97 N N
154 N30 H49 N H sing 0.97 N N
155 N30 H50 N H sing 0.97 N N
156 N29 H51 N H sing 0.97 N N
157 N7 H53 N H sing 0.97 N N
158 C23 H54 C H sing 1.09 N N
159 C49 H55 C H sing 1.09 N N
160 C49 H56 C H sing 1.09 N N
161 C50 H57 C H sing 1.09 N N
162 C50 H58 C H sing 1.09 N N
163 C51 H59 C H sing 1.09 N N
164 C51 H60 C H sing 1.09 N N
165 N25 H61 N H sing 0.97 N N
166 N27 H62 N H sing 0.97 N N
167 N26 H64 N H sing 0.97 N N
168 N26 H65 N H sing 0.97 N N
169 N8 H66 N H sing 0.97 N N
170 C25 H67 C H sing 1.09 N N
171 C45 H68 C H sing 1.09 N N
172 C45 H69 C H sing 1.09 N N
173 C46 H70 C H sing 1.09 N N
174 C46 H71 C H sing 1.09 N N
175 C47 H72 C H sing 1.09 N N
176 C47 H73 C H sing 1.09 N N
177 N22 H74 N H sing 0.97 N N
178 N24 H75 N H sing 0.97 N N
179 N24 H76 N H sing 0.97 N N
180 N23 H77 N H sing 0.97 N N
181 N9 H79 N H sing 0.97 N N
182 C27 H80 C H sing 1.09 N N
183 C41 H81 C H sing 1.09 N N
184 C41 H82 C H sing 1.09 N N
185 C42 H83 C H sing 1.09 N N
186 C42 H84 C H sing 1.09 N N
187 C43 H85 C H sing 1.09 N N
188 C43 H86 C H sing 1.09 N N
189 N19 H87 N H sing 0.97 N N
190 N21 H88 N H sing 0.97 N N
191 N20 H90 N H sing 0.97 N N
192 N20 H91 N H sing 0.97 N N
193 N10 H92 N H sing 0.97 N N
194 C29 H93 C H sing 1.09 N N
195 C37 H94 C H sing 1.09 N N
196 C37 H95 C H sing 1.09 N N
197 C38 H96 C H sing 1.09 N N
198 C38 H97 C H sing 1.09 N N
199 C39 H98 C H sing 1.09 N N
200 C39 H99 C H sing 1.09 N N
201 N16 H100 N H sing 0.97 N N
202 N18 H101 N H sing 0.97 N N
203 N17 H103 N H sing 0.97 N N
204 N17 H104 N H sing 0.97 N N
205 N11 H105 N H sing 0.97 N N
206 C31 H106 C H sing 1.09 N N
207 N12 H107 N H sing 0.97 N N
208 N12 H108 N H sing 0.97 N N
209 C33 H109 C H sing 1.09 N N
210 C33 H110 C H sing 1.09 N N
211 C34 H111 C H sing 1.09 N N
212 C34 H112 C H sing 1.09 N N
213 H39 N14 H N sing 0.97 N N
214 H52 C35 H C sing 1.09 N N
215 H63 C35 H C sing 1.09 N N
216 H78 N13 H N sing 0.97 N N
217 N15 H102 N H sing 0.97 N N
218 H89 N15 H N sing 0.97 N N



6ID : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct