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- ChemComp-X6L: 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropuri... -

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Basic information

EntryDatabase: PDB chemical components / ID: X6L
NameName: 2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one

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Chemical information

Composition
Formula: C19H15N5O2S / Number of atoms: 42 / Formula weight: 377.42 / Formal charge: 0
Others

4cwb

Type: non-polymer / PDB classification: HETAIN / Three letter code: X6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CWB
History
Create componentApr 2, 2014
Initial releaseJan 28, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / 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 12.01O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4
CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N

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InChI

InChI 1.03InChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)

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InChIKey

InChI 1.03JPQMPGXXKRYOGX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-8-{[2-(biphenyl-4-yl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.7.62-azanyl-8-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one

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PDB entries

Showing all 1 items

PDB-4cwb:
Staphylococcus aureus 7,8-Dihydro-6-hydroxymethylpterin- pyrophosphokinase in complex with AMPCPP and an inhibitor

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