BioLiP

PDB

BioLiP

PDB CCD ID:

KSM

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N6

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

InChIKey:

VWJPPYCULHDHBB-HNNXBMFYSA-N

SMILES:

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

Name:

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

DrugBank:

DB08057

ZINC:

ZINC000039033598

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).