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GKH : Summary
Code ![](/pdbe/static/images/help.png)
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GKH
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C23 H20 N8 O8 S3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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632.649 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1O)sc(n2)C=Cc3nc(cs3)C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(/C=C/c5sc6cc(O)ccc6n5)n4)[C@@H](O)[C@H]3O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc2c(cc1O)sc(n2)/C=C/c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JXXQGJFRVFVJAK-AWGXURSZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (42 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-09-21
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Last modified at ![](/pdbe/static/images/help.png)
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2019-10-18
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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GKH : Atoms of Molecule
Total Number of Atoms: 62
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C2 |
C |
C1 |
N |
Y |
N |
0 |
-7.602 |
3.921 |
0.021 |
2 |
C4 |
C |
C2 |
N |
Y |
N |
0 |
-5.736 |
2.58 |
-0.028 |
3 |
C5 |
C |
C3 |
N |
Y |
N |
0 |
-4.986 |
3.621 |
0.545 |
4 |
C6 |
C |
C4 |
N |
Y |
N |
0 |
-5.644 |
4.828 |
0.839 |
5 |
N9 |
N |
N1 |
N |
Y |
N |
0 |
-4.862 |
1.538 |
-0.206 |
6 |
NBO |
N |
N2 |
N |
Y |
N |
0 |
6.293 |
0.177 |
-0.578 |
7 |
CAE |
C |
C5 |
N |
Y |
N |
0 |
7.45 |
0.554 |
-1.132 |
8 |
CAD |
C |
C6 |
N |
Y |
N |
0 |
8.003 |
0.165 |
-2.373 |
9 |
CAC |
C |
C7 |
N |
Y |
N |
0 |
9.206 |
0.655 |
-2.78 |
10 |
CAB |
C |
C8 |
N |
Y |
N |
0 |
9.916 |
1.549 |
-1.983 |
11 |
OAA |
O |
O1 |
N |
N |
N |
0 |
11.116 |
2.03 |
-2.404 |
12 |
CBP |
C |
C9 |
N |
Y |
N |
0 |
9.4 |
1.947 |
-0.765 |
13 |
CAF |
C |
C10 |
N |
Y |
N |
0 |
8.17 |
1.454 |
-0.335 |
14 |
SAG |
S |
S1 |
N |
Y |
N |
0 |
7.249 |
1.754 |
1.137 |
15 |
CAH |
C |
C11 |
N |
Y |
N |
0 |
5.985 |
0.665 |
0.58 |
16 |
CAI |
C |
C12 |
N |
N |
N |
0 |
4.759 |
0.357 |
1.321 |
17 |
CAJ |
C |
C13 |
N |
N |
N |
0 |
3.852 |
-0.496 |
0.8 |
18 |
CAK |
C |
C14 |
N |
Y |
N |
0 |
2.626 |
-0.805 |
1.541 |
19 |
NAL |
N |
N3 |
N |
Y |
N |
0 |
1.689 |
-1.614 |
1.138 |
20 |
SBN |
S |
S2 |
N |
Y |
N |
0 |
2.198 |
-0.146 |
3.115 |
21 |
CBM |
C |
C15 |
N |
Y |
N |
0 |
0.736 |
-1.033 |
3.11 |
22 |
CAM |
C |
C16 |
N |
Y |
N |
0 |
0.659 |
-1.757 |
1.957 |
23 |
CAN |
C |
C17 |
N |
N |
N |
0 |
-0.484 |
-2.635 |
1.647 |
24 |
OBL |
O |
O2 |
N |
N |
N |
0 |
-1.406 |
-2.733 |
2.433 |
25 |
NAO |
N |
N4 |
N |
N |
N |
0 |
-0.506 |
-3.331 |
0.493 |
26 |
SAP |
S |
S3 |
N |
N |
N |
0 |
-1.789 |
-4.317 |
0.145 |
27 |
OBJ |
O |
O3 |
N |
N |
N |
0 |
-1.532 |
-4.873 |
-1.138 |
28 |
OBK |
O |
O4 |
N |
N |
N |
0 |
-2.013 |
-5.108 |
1.304 |
29 |
O5' |
O |
O5 |
N |
N |
N |
0 |
-3.013 |
-3.426 |
-0.011 |
30 |
C5' |
C |
C18 |
N |
N |
N |
0 |
-3.048 |
-2.695 |
-1.238 |
31 |
C4' |
C |
C19 |
R |
N |
N |
0 |
-4.315 |
-1.838 |
-1.285 |
32 |
O4' |
O |
O6 |
N |
N |
N |
0 |
-4.231 |
-0.763 |
-0.325 |
33 |
C3' |
C |
C20 |
S |
N |
N |
0 |
-4.437 |
-1.135 |
-2.655 |
34 |
O3' |
O |
O7 |
N |
N |
N |
0 |
-5.328 |
-1.854 |
-3.51 |
35 |
C2' |
C |
C21 |
R |
N |
N |
0 |
-5.02 |
0.255 |
-2.313 |
36 |
O2' |
O |
O8 |
N |
N |
N |
0 |
-6.287 |
0.437 |
-2.948 |
37 |
C1' |
C |
C22 |
R |
N |
N |
0 |
-5.181 |
0.227 |
-0.777 |
38 |
C8 |
C |
C23 |
N |
Y |
N |
0 |
-3.642 |
1.946 |
0.244 |
39 |
N7 |
N |
N5 |
N |
Y |
N |
0 |
-3.717 |
3.169 |
0.684 |
40 |
N3 |
N |
N6 |
N |
Y |
N |
0 |
-7.029 |
2.772 |
-0.27 |
41 |
N1 |
N |
N7 |
N |
Y |
N |
0 |
-6.939 |
4.927 |
0.561 |
42 |
N6 |
N |
N8 |
N |
N |
N |
0 |
-4.957 |
5.888 |
1.404 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-8.653 |
4.045 |
-0.192 |
44 |
H2 |
H |
H2 |
N |
N |
N |
0 |
7.467 |
-0.527 |
-3.004 |
45 |
H3 |
H |
H3 |
N |
N |
N |
0 |
9.614 |
0.347 |
-3.731 |
46 |
H4 |
H |
H4 |
N |
N |
N |
0 |
11.054 |
2.846 |
-2.92 |
47 |
H5 |
H |
H5 |
N |
N |
N |
0 |
9.95 |
2.641 |
-0.146 |
48 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.582 |
0.811 |
2.285 |
49 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.03 |
-0.951 |
-0.163 |
50 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-0.006 |
-1.024 |
3.895 |
51 |
H9 |
H |
H9 |
N |
N |
N |
0 |
0.231 |
-3.253 |
-0.134 |
52 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.171 |
-2.051 |
-1.302 |
53 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-3.049 |
-3.392 |
-2.076 |
54 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-5.195 |
-2.452 |
-1.094 |
55 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.457 |
-1.036 |
-3.123 |
56 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.442 |
-1.457 |
-4.384 |
57 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.328 |
1.043 |
-2.61 |
58 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-6.251 |
0.403 |
-3.914 |
59 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-6.194 |
-0.068 |
-0.505 |
60 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-2.745 |
1.345 |
0.236 |
61 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.012 |
5.803 |
1.603 |
62 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-5.422 |
6.716 |
1.602 |
GKH : Chemical Bonds
Total Number of Bonds: 67
GKH : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GKH |
6hps ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725221399898) |
Bound ligand
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2 |
1 |
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