KCD

7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide

Created:	2018-11-20
Last modified:	2019-03-27

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1 entries where KCD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	11

2D diagram of KCD

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Chemical Component Summary
Name	7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Systematic Name (OpenEye OEToolkits)	7-[bis(fluoranyl)methoxy]-~{N}-[4-(2-oxidanylpropan-2-yl)cyclohexyl]quinoline-3-carboxamide
Formula	C₂₀ H₂₄ F₂ N₂ O₃
Molecular Weight	378.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
SMILES	CACTVS	3.385	CC(C)(O)[CH]1CC[CH](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O
Canonical SMILES	CACTVS	3.385	CC(C)(O)[C@H]1CC[C@@H](CC1)NC(=O)c2cnc3cc(OC(F)F)ccc3c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C1CCC(CC1)NC(=O)c2cc3ccc(cc3nc2)OC(F)F)O
InChI	InChI	1.03	InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
InChIKey	InChI	1.03	YRWMWDLEUYLURJ-SHTZXODSSA-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.