Chemical Components in the PDB

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590 : Summary

Code

590

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 1.9.2 [(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-3-oxidanyl-oxolan-2-yl]methyl N-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]sulfamate

Formula

C20 H27 N11 O7 S2

Formal charge

0

Molecular weight

597.628 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(\N=[N+]=[N-])C5O
SMILES 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 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 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 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

IUPAC InChI

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

UYTYJXXHSCNPCG-ROPJLRCXSA-N
590

wwPDB Information

Atom count

67 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-04

Last modified at

2015-08-28

Status

Released

Obsoleted

Not Assigned