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- ChemComp-7PS: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylace... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PS
NameName: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide

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Chemical information

Composition
Formula: C8H10N6O2S / Number of atoms: 27 / Formula weight: 254.269 / Formal charge: 0
Others

5u11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U11
History
Create componentNov 28, 2016
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / 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 12.01c21c(nc(SCC(=O)NC)n1)N=C(N)NC2=O
CACTVS 3.385CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 2.0.6CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)CSc1[nH]c2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 2.0.6CNC(=O)CSc1[nH]c2c(n1)C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)

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InChIKey

InChI 1.03MKEVUZQIEYSSFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide
OpenEye OEToolkits 2.0.62-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]-~{N}-methyl-ethanamide

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PDB entries

Showing all 1 items

PDB-5u11:
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide

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