2KV

1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one

Created:	2013-11-20
Last modified:	2014-02-12

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1 entries where 2KV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	6

2D diagram of 2KV

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Chemical Component Summary
Name	1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
Systematic Name (OpenEye OEToolkits)	1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one
Formula	C₁₈ H₂₅ Cl N₂ O
Molecular Weight	320.857
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)C3(CCC(N2C(=O)CCCC2)CC3)CN
SMILES	CACTVS	3.385	NC[C]1(CC[CH](CC1)N2CCCCC2=O)c3cccc(Cl)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)C2(CCC(CC2)N3CCCCC3=O)CN
Canonical SMILES	CACTVS	3.385	NC[C@@]1(CC[C@@H](CC1)N2CCCCC2=O)c3cccc(Cl)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)Cl)C2(CCC(CC2)N3CCCCC3=O)CN
InChI	InChI	1.03	InChI=1S/C18H25ClN2O/c19-15-5-3-4-14(12-15)18(13-20)9-7-16(8-10-18)21-11-2-1-6-17(21)22/h3-5,12,16H,1-2,6-11,13,20H2/t16-,18-
InChIKey	InChI	1.03	HPAJLBAQCKXNNT-SAABIXHNSA-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.