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590 : Summary
Code ![](/pdbe/static/images/help.png)
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590
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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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9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
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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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C20 H27 N11 O7 S2
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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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597.628 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(\N=[N+]=[N-])C5O |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-] |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@@H]3N=[N+]=[N-] |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H27N11O7S2/c21-17-15-18(24-7-23-17)31(8-25-15)19-14(28-30-22)16(33)10(38-19)5-37-40(35,36)29-12(32)4-2-1-3-11-13-9(6-39-11)26-20(34)27-13/h7-11,13-14,16,19,33H,1-6H2,(H,29,32)(H2,21,23,24)(H2,26,27,34)/t9-,10+,11-,13-,14-,16+,19+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UYTYJXXHSCNPCG-ROPJLRCXSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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67 (40 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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2015-02-04
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Last modified at ![](/pdbe/static/images/help.png)
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2015-08-28
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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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590 : Atoms of Molecule
Total Number of Atoms: 67
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CBI |
C |
C1 |
S |
N |
N |
0 |
6.458 |
1.875 |
-0.401 |
2 |
NAU |
N |
N1 |
N |
N |
N |
0 |
6.474 |
1.606 |
1.045 |
3 |
CBA |
C |
C2 |
N |
N |
N |
0 |
7.743 |
1.461 |
1.449 |
4 |
OAC |
O |
O1 |
N |
N |
N |
0 |
8.05 |
1.23 |
2.603 |
5 |
NAT |
N |
N2 |
N |
N |
N |
0 |
8.644 |
1.592 |
0.466 |
6 |
CBF |
C |
C3 |
R |
N |
N |
0 |
7.94 |
1.865 |
-0.797 |
7 |
CAO |
C |
C4 |
N |
N |
N |
0 |
8.269 |
0.753 |
-1.812 |
8 |
SAY |
S |
S1 |
N |
N |
N |
0 |
6.942 |
-0.482 |
-1.504 |
9 |
CBH |
C |
C5 |
S |
N |
N |
0 |
5.653 |
0.771 |
-1.114 |
10 |
CAK |
C |
C6 |
N |
N |
N |
0 |
4.592 |
0.185 |
-0.181 |
11 |
CAI |
C |
C7 |
N |
N |
N |
0 |
3.731 |
-0.817 |
-0.952 |
12 |
CAH |
C |
C8 |
N |
N |
N |
0 |
2.67 |
-1.403 |
-0.019 |
13 |
CAJ |
C |
C9 |
N |
N |
N |
0 |
1.809 |
-2.405 |
-0.79 |
14 |
CAZ |
C |
C10 |
N |
N |
N |
0 |
0.763 |
-2.982 |
0.13 |
15 |
OAB |
O |
O2 |
N |
N |
N |
0 |
0.713 |
-2.627 |
1.288 |
16 |
NAV |
N |
N3 |
N |
N |
N |
0 |
-0.115 |
-3.892 |
-0.336 |
17 |
SBK |
S |
S2 |
N |
N |
N |
0 |
-1.263 |
-4.527 |
0.675 |
18 |
OAD |
O |
O3 |
N |
N |
N |
0 |
-2.043 |
-5.417 |
-0.112 |
19 |
OAE |
O |
O4 |
N |
N |
N |
0 |
-0.581 |
-4.927 |
1.856 |
20 |
OAW |
O |
O5 |
N |
N |
N |
0 |
-2.188 |
-3.387 |
1.078 |
21 |
CAN |
C |
C11 |
N |
N |
N |
0 |
-3.096 |
-2.984 |
0.051 |
22 |
CBE |
C |
C12 |
R |
N |
N |
0 |
-3.971 |
-1.839 |
0.564 |
23 |
OAX |
O |
O6 |
N |
N |
N |
0 |
-3.185 |
-0.638 |
0.724 |
24 |
CAL |
C |
C13 |
S |
N |
N |
0 |
-5.045 |
-1.471 |
-0.484 |
25 |
OAL |
O |
O7 |
N |
N |
N |
0 |
-6.293 |
-2.088 |
-0.161 |
26 |
CAM |
C |
C14 |
S |
N |
N |
0 |
-5.158 |
0.066 |
-0.382 |
27 |
CBG |
C |
C15 |
R |
N |
N |
0 |
-4.139 |
0.445 |
0.716 |
28 |
N9 |
N |
N4 |
N |
Y |
N |
0 |
-3.475 |
1.708 |
0.381 |
29 |
C8 |
C |
C16 |
N |
Y |
N |
0 |
-2.311 |
1.847 |
-0.314 |
30 |
N7 |
N |
N5 |
N |
Y |
N |
0 |
-2.01 |
3.108 |
-0.43 |
31 |
C5 |
C |
C17 |
N |
Y |
N |
0 |
-2.96 |
3.856 |
0.181 |
32 |
C4 |
C |
C18 |
N |
Y |
N |
0 |
-3.914 |
2.967 |
0.704 |
33 |
N3 |
N |
N6 |
N |
Y |
N |
0 |
-4.964 |
3.456 |
1.355 |
34 |
C2 |
C |
C19 |
N |
Y |
N |
0 |
-5.114 |
4.755 |
1.507 |
35 |
N1 |
N |
N7 |
N |
Y |
N |
0 |
-4.246 |
5.629 |
1.031 |
36 |
C6 |
C |
C20 |
N |
Y |
N |
0 |
-3.16 |
5.233 |
0.374 |
37 |
N6 |
N |
N8 |
N |
N |
N |
0 |
-2.257 |
6.156 |
-0.122 |
38 |
N5 |
N |
N9 |
N |
N |
N |
-1 |
-6.09 |
0.382 |
-3.468 |
39 |
N2 |
N |
N10 |
N |
N |
N |
1 |
-5.443 |
0.538 |
-2.562 |
40 |
H1 |
H |
H1 |
N |
N |
N |
0 |
6.02 |
2.852 |
-0.604 |
41 |
H2 |
H |
H2 |
N |
N |
N |
0 |
5.691 |
1.545 |
1.615 |
42 |
H3 |
H |
H3 |
N |
N |
N |
0 |
9.606 |
1.52 |
0.57 |
43 |
H4 |
H |
H4 |
N |
N |
N |
0 |
8.233 |
2.839 |
-1.189 |
44 |
H5 |
H |
H5 |
N |
N |
N |
0 |
8.215 |
1.133 |
-2.832 |
45 |
H6 |
H |
H6 |
N |
N |
N |
0 |
9.252 |
0.326 |
-1.612 |
46 |
H7 |
H |
H7 |
N |
N |
N |
0 |
5.197 |
1.153 |
-2.027 |
47 |
H8 |
H |
H8 |
N |
N |
N |
0 |
5.081 |
-0.321 |
0.652 |
48 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.961 |
0.988 |
0.202 |
49 |
H10 |
H |
H10 |
N |
N |
N |
0 |
3.243 |
-0.311 |
-1.785 |
50 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.362 |
-1.62 |
-1.334 |
51 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.158 |
-1.909 |
0.814 |
52 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-0.074 |
-4.176 |
-1.262 |
53 |
H13 |
H |
H13 |
N |
N |
N |
0 |
2.039 |
-0.6 |
0.364 |
54 |
H14 |
H |
H14 |
N |
N |
N |
0 |
1.32 |
-1.898 |
-1.623 |
55 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.439 |
-3.207 |
-1.173 |
56 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.534 |
-2.65 |
-0.821 |
57 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-3.728 |
-3.828 |
-0.226 |
58 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-4.442 |
-2.115 |
1.508 |
59 |
H20 |
H |
H20 |
N |
N |
N |
0 |
-4.72 |
-1.765 |
-1.483 |
60 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-7.003 |
-1.89 |
-0.787 |
61 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-6.166 |
0.356 |
-0.085 |
62 |
N8Q |
N |
N8Q |
N |
N |
N |
0 |
-4.797 |
0.693 |
-1.656 |
63 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-4.635 |
0.522 |
1.683 |
64 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-1.724 |
1.031 |
-0.709 |
65 |
H26 |
H |
H26 |
N |
N |
N |
0 |
-5.979 |
5.12 |
2.041 |
66 |
H27 |
H |
H27 |
N |
N |
N |
0 |
-1.474 |
5.856 |
-0.609 |
67 |
H28 |
H |
H28 |
N |
N |
N |
0 |
-2.406 |
7.105 |
0.018 |
590 : Chemical Bonds
Total Number of Bonds: 71
590 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
590 |
4xtx ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725276254899) |
Bound ligand
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2 |
1 |
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