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- ChemComp-7PV: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PV
NameName: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

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Chemical information

Composition
Formula: C13H14N6O3S2 / Number of atoms: 38 / Formula weight: 366.419 / Formal charge: 0
Others

5u14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U14
History
Create componentNov 28, 2016
Initial releaseDec 6, 2017
External linksUniChem / ChemSpider / Brenda / PubChem / 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 12.01c3(CCSc2nc1c(C(NC(N)=N1)=O)n2)ccc(cc3)S(N)(=O)=O
CACTVS 3.385NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(SCCc3ccc(cc3)[S](N)(=O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCSc2[nH]c3c(n2)C(=O)NC(=N3)N)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H14N6O3S2/c14-12-17-10-9(11(20)19-12)16-13(18-10)23-6-5-7-1-3-8(4-2-7)24(15,21)22/h1-4H,5-6H2,(H2,15,21,22)(H4,14,16,17,18,19,20)

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InChIKey

InChI 1.03CQRWHGAPSZBUKT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide
OpenEye OEToolkits 2.0.64-[2-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5u14:
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide

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