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- ChemComp-VI: 1,3-DIPHENYL-1H-PYRAZOLE-4,5-DICARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: VI
NameName: 1,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid

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Chemical information

Composition
Formula: C17H12N2O4 / Number of atoms: 35 / Formula weight: 308.288 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VI
History
Create componentMar 29, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / Nikkaji / PubChem / SureChEMBL / 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 10.04O=C(O)c2c(nn(c1ccccc1)c2C(=O)O)c3ccccc3
CACTVS 3.341OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1n(nc(c2ccccc2)c1C(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(n(n2)c3ccccc3)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H12N2O4/c20-16(21)13-14(11-7-3-1-4-8-11)18-19(15(13)17(22)23)12-9-5-2-6-10-12/h1-10H,(H,20,21)(H,22,23)

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InChIKey

InChI 1.03WERNQSNSNVDBBJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,3-diphenyl-1H-pyrazole-4,5-dicarboxylic acid
OpenEye OEToolkits 1.5.02,5-diphenylpyrazole-3,4-dicarboxylic acid

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PDB entries

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PDB-2gfj:
Crystal structure of the zinc-beta-lactamase L1 from stenotrophomonas maltophilia (inhibitor 1)

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