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- ChemComp-JBW: 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBW
NameName: 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide

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Chemical information

Composition
Formula: C17H14N4OS / Number of atoms: 37 / Formula weight: 322.384 / Formal charge: 0
Others

4cq8

Type: non-polymer / PDB classification: HETAIN / Three letter code: JBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CQ8
History
Create componentFeb 12, 2014
Initial releaseApr 30, 2014
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 12.01N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C
CACTVS 3.385Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
OpenEye OEToolkits 1.7.6Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
OpenEye OEToolkits 1.7.6Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N

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InChI

InChI 1.03InChI=1S/C17H14N4OS/c1-10-19-16-11(9-18)3-2-4-13(16)21(10)15-8-7-14(23-15)17(22)20-12-5-6-12/h2-4,7-8,12H,5-6H2,1H3,(H,20,22)

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InChIKey

InChI 1.03XRXYHTFKWSMTFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
OpenEye OEToolkits 1.7.65-(4-cyano-2-methyl-benzimidazol-1-yl)-N-cyclopropyl-thiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4cq8:
Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with Genz-669178

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