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- ChemComp-3H5: N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3H5
NameName: N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C13H13N5O / Number of atoms: 32 / Formula weight: 255.275 / Formal charge: 0
Others

4w5b

Type: non-polymer / PDB classification: HETAIN / Three letter code: 3H5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W5B
History
Create componentAug 19, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 4, 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 12.01O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3
CACTVS 3.385Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C(=O)Nc2[nH]c3ccccc3n2)c(C)n1
OpenEye OEToolkits 1.9.2Cc1c(cn(n1)C)C(=O)Nc2[nH]c3ccccc3n2

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InChI

InChI 1.03InChI=1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)

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InChIKey

InChI 1.03ATWRDFSNOOXDOA-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-4w5b:
Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)

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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