KC4

N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide

Created:	2018-11-19
Last modified:	2019-11-20

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1 entries where KC4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

2D diagram of KC4

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Chemical Component Summary
Name	N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-methyl-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide
Formula	C₂₂ H₂₄ F₃ N₃ O₄
Molecular Weight	451.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3
SMILES	CACTVS	3.385	CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
Canonical SMILES	CACTVS	3.385	CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-
InChIKey	InChI	1.03	JNPWHXLRBKEIPP-RZDIXWSQSA-N

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.