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- ChemComp-A5D: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: A5D
NameName: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol

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Chemical information

Composition
Formula: C17H19N5O3S2 / Number of atoms: 46 / Formula weight: 405.494 / Formal charge: 0
Others

3ioc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A5D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IOC
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCc4ccccc4)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03DBQUNXDCOIKHGM-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol (non-preferred name)
OpenEye OEToolkits 1.6.1(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(phenylmethyldisulfanylmethyl)oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-3ioc:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.50 Ang resolution in complex with 5'-deoxy-5'-(benzyldisulfanyl)-adenosine

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