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- ChemComp-0IM: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0IM
NameName: 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

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Chemical information

Composition
Formula: C11H7F3N2O2 / Number of atoms: 25 / Formula weight: 256.181 / Formal charge: 0
Others

7orz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0IM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ORZ
History
Create componentJun 7, 2021
Initial releaseNov 3, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)

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InChIKey

InChI 1.03SMPJBTIFNUUWGQ-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7orz:
Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Pseudomonas aeruginosa in complex with FAD and a pyrazole derivative (fragment 18)

PDB-8qid:
Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with fragment

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