LKY

3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide

Created:	2019-02-28
Last modified:	2020-03-04

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2 entries where LKY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	68
Aromatic Bond Count	12

2D diagram of LKY

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Chemical Component Summary
Name	3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
Systematic Name (OpenEye OEToolkits)	3-cyano-~{N}-[3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-5-fluoranyl-2-methyl-phenyl]benzamide
Formula	C₂₇ H₃₁ F N₄ O₂
Molecular Weight	462.559
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN(C(C3)C)C(=O)C4CCCC4
Canonical SMILES	CACTVS	3.385	C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(NC(=O)c4cccc(c4)C#N)c3C
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1NC(=O)c2cccc(c2)C#N)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4
InChI	InChI	1.03	InChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1
InChIKey	InChI	1.03	AQGBWBMWWNRWNU-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	90209888

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.