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- ChemComp-FIG: 6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: FIG
NameName: 6-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid

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Chemical information

Composition
Formula: C13H10N2O4S / Number of atoms: 30 / Formula weight: 290.295 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIG / Ideal coordinates details: Corina
History
Create componentMar 17, 2016
Initial releaseMar 29, 2017
External linksUniChem / ChemSpider / ChEMBL / 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 12.01C(SC1=NC=C(C(O)=O)C(N1)=O)C(=O)c2ccccc2
CACTVS 3.385OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)CSC2=NC=C(C(=O)N2)C(=O)O

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InChI

InChI 1.03InChI=1S/C13H10N2O4S/c16-10(8-4-2-1-3-5-8)7-20-13-14-6-9(12(18)19)11(17)15-13/h1-6H,7H2,(H,18,19)(H,14,15,17)

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InChIKey

InChI 1.03NAHGGWKCMVAKPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-1,6-dihydropyrimidine-5-carboxylic acid
OpenEye OEToolkits 1.7.66-oxidanylidene-2-phenacylsulfanyl-1H-pyrimidine-5-carboxylic acid

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PDB entries

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PDB-5fzi:
Crystal structure of the catalytic domain of human JARID1B in complex with MC3095

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