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- ChemComp-7PJ: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid -

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Basic information

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

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Chemical information

Composition
Formula: C7H7N5O3S / Number of atoms: 23 / Formula weight: 241.227 / Formal charge: 0
Others

5u0y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U0Y
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 12.01c21c(nc(n1)SCC(O)=O)N=C(N)NC2=O
CACTVS 3.385NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(SCC(O)=O)nc2C(=O)N1
OpenEye OEToolkits 2.0.6C(C(=O)O)Sc1[nH]c2c(n1)C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C7H7N5O3S/c8-6-10-4-3(5(15)12-6)9-7(11-4)16-1-2(13)14/h1H2,(H,13,14)(H4,8,9,10,11,12,15)

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InChIKey

InChI 1.03XIPJLLJJHOEGQG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid
OpenEye OEToolkits 2.0.62-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5u0y:
E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid

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