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- ChemComp-3H6: N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3H6
NameName: N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C17H12FN5O / Number of atoms: 36 / Formula weight: 321.308 / Formal charge: 0
Others

4w5c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3H6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W5C
History
Other modificationAug 19, 2014
Modify descriptorSep 5, 2014
Initial releaseApr 8, 2015
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

ACDLabs 12.01Fc4ccc(c1nncc1C(=O)Nc3nc2ccccc2n3)cc4
CACTVS 3.385Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2n[nH]cc2C(=O)Nc3[nH]c4ccccc4n3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)NC(=O)c3c[nH]nc3c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C17H12FN5O/c18-11-7-5-10(6-8-11)15-12(9-19-23-15)16(24)22-17-20-13-3-1-2-4-14(13)21-17/h1-9H,(H,19,23)(H2,20,21,22,24)

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InChIKey

InChI 1.03NATFUWRFXYXTFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.9.2N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4w5c:
Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).

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