KRJ

4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide

Created:	2009-11-25
Last modified:	2011-06-04

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1 entries where KRJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	11

2D diagram of KRJ

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Chemical Component Summary
Name	4-cyano-N-(2-cyclohex-1-en-1-yl-4-piperidin-4-ylphenyl)-1H-imidazole-2-carboxamide
Systematic Name (OpenEye OEToolkits)	4-cyano-N-(2-cyclohexen-1-yl-4-piperidin-4-yl-phenyl)-1H-imidazole-2-carboxamide
Formula	C₂₂ H₂₅ N₅ O
Molecular Weight	375.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N
Canonical SMILES	CACTVS	3.352	O=C(Nc1ccc(cc1C2=CCCCC2)C3CCNCC3)c4[nH]cc(n4)C#N
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(c(cc1C2CCNCC2)C3=CCCCC3)NC(=O)c4[nH]cc(n4)C#N
InChI	InChI	1.03	InChI=1S/C22H25N5O/c23-13-18-14-25-21(26-18)22(28)27-20-7-6-17(15-8-10-24-11-9-15)12-19(20)16-4-2-1-3-5-16/h4,6-7,12,14-15,24H,1-3,5,8-11H2,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	XPCQXAQALLRVJQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL257154
PubChem	11696478
ChEMBL	CHEMBL257154

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.