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- ChemComp-KSM: N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: KSM
NameName: N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine

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Chemical information

Composition
Formula: C22H23ClN6 / Number of atoms: 52 / Formula weight: 406.911 / Formal charge: 0
Others

2zm4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KSM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZM4
History
Create componentApr 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03VWJPPYCULHDHBB-HNNXBMFYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-2zm4:
Crystal structure of imidazo quinoxaline 1 bound to the kinase domain of human LCK, activated form (auto-phosphorylated on TYR394)

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