Chemical Components in the PDB

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LKY : Summary

Code

LKY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
OpenEye OEToolkits 2.0.7 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

Formal charge

0

Molecular weight

462.559 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

AQGBWBMWWNRWNU-SFHVURJKSA-N
LKY

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-28

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned