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- ChemComp-9FH: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 9FH
NameName: 5-methyl-1-phenyl-pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C11H10N2O2 / Number of atoms: 25 / Formula weight: 202.209 / Formal charge: 0
Others

5o0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9FH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O0A
History
Create componentMay 16, 2017
Initial releaseJun 28, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1n(ncc1C(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.6Cc1c(cnn1c2ccccc2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1n(ncc1C(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.6Cc1c(cnn1c2ccccc2)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

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InChIKey

InChI 1.03USSMIQWDLWJQDQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-methyl-1-phenyl-pyrazole-4-carboxylic acid

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PDB entries

Showing all 5 items

PDB-5o0a:
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1)

PDB-6qmi:
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 3-(1H-indol-1-yl)propanoic acid at 1.7A resolution.

PDB-6vs5:
Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid (fragment 1)

PDB-7hjj:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000158815

PDB-7or2:
Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 4)

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