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- ChemComp-A6D: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: A6D
NameName: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol

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Chemical information

Composition
Formula: C17H18N6O5S2 / Number of atoms: 48 / Formula weight: 450.492 / Formal charge: 0
Others

3iod

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IOD
History
Create componentAug 19, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02[O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4)[N+]([O-])=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03UWYQTICCMFSWOE-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol (non-preferred name)
OpenEye OEToolkits 1.6.1(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(3-nitrophenyl)methyldisulfanylmethyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-3iod:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.75 Ang resolution in complex with 5'-deoxy-5'-((3-nitrobenzyl)disulfanyl)-adenosine

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