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Summary Geometry Related PDB entries

KSM

Summary

Name:	N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
Formula:	C22 H23 Cl N6
Formal charge:	0
Formula weight:	406.911 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2
SMILES	CACTVS	3.341	C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl
SMILES	OpenEye OEToolkits	1.5.0	Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C5)C)Cl
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VWJPPYCULHDHBB-HNNXBMFYSA-N

218853

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