JBW

5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide

Created:	2014-02-12
Last modified:	2014-04-30

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1 entries where JBW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	15

2D diagram of JBW

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Chemical Component Summary
Name	5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	5-(4-cyano-2-methyl-benzimidazol-1-yl)-N-cyclopropyl-thiophene-2-carboxamide
Formula	C₁₇ H₁₄ N₄ O S
Molecular Weight	322.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)C
SMILES	CACTVS	3.385	Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N
Canonical SMILES	CACTVS	3.385	Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C#N
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)C#N
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	XRXYHTFKWSMTFI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53494972
ChEMBL	CHEMBL2012958

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.