BioLiP

PDB

BioLiP

PDB CCD ID:

JR9

Number of entries in BioLiP:

Chemical formula:

C21 H18 Br N5 O2

InChI:

InChI=1S/C21H18BrN5O2/c22-15-10-18-17(28-12-29-18)9-14(15)8-16-20(25-11-13-4-2-1-3-5-13)27-7-6-24-19(23)21(27)26-16/h1-7,9-10,25H,8,11-12H2,(H2,23,24)

InChIKey:

QOEANVPMVDTINQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNc2c(nc3n2ccnc3N)Cc4cc5c(cc4Br)OCO5
CACTVS 3.385	Nc1nccn2c(NCc3ccccc3)c(Cc4cc5OCOc5cc4Br)nc12
ACDLabs 12.01	Brc1c(cc2OCOc2c1)Cc4nc5c(nccn5c4NCc3ccccc3)N

Name:

N~3~-benzyl-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]imidazo[1,2-a]pyrazine-3,8-diamine

ZINC:

ZINC000263620946

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).