2KS

1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine

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

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1 entries where 2KS 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	12

2D diagram of 2KS

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Chemical Component Summary
Name	1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
Systematic Name (OpenEye OEToolkits)	[1-phenyl-4-[(E)-3-phenylprop-2-enoxy]cyclohexyl]methanamine
Formula	C₂₂ H₂₇ N O
Molecular Weight	321.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
SMILES	CACTVS	3.385	NC[C]1(CC[CH](CC1)OCC=Cc2ccccc2)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C=CCOC2CCC(CC2)(CN)c3ccccc3
Canonical SMILES	CACTVS	3.385	NC[C@@]1(CC[C@@H](CC1)OC/C=C/c2ccccc2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)/C=C/COC2CCC(CC2)(CN)c3ccccc3
InChI	InChI	1.03	InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-
InChIKey	InChI	1.03	JACSEOHFDRDIAI-VKAAWDBRSA-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.