Chemical Components in the PDB

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KSM : Summary

Code

KSM

One-letter code

X

Molecule name

N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
OpenEye OEToolkits 1.5.0 N-(2-chloro-6-methyl-phenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[5,1-c]quinoxalin-4-amine

Formula

C22 H23 Cl N6

Formal charge

0

Molecular weight

406.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C
SMILES CACTVS 3.341 C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C5)C)Cl
Canonical SMILES CACTVS 3.341 C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl

IUPAC InChI

InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1

IUPAC InChI key

VWJPPYCULHDHBB-HNNXBMFYSA-N
KSM

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned