BioLiP

PDB

BioLiP

PDB CCD ID:

QWR

Number of entries in BioLiP:

Chemical formula:

C25 H27 Br N8

InChI:

InChI=1S/C25H27BrN8/c1-25(2)5-7-32(8-6-25)12-17-3-4-24-28-19(14-33(24)13-17)15-34-16-23(30-31-34)20-9-18(26)10-22-21(20)11-27-29-22/h3-4,9-11,13-14,16H,5-8,12,15H2,1-2H3,(H,27,29)

InChIKey:

RXIOMUYKKTZDFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCN(CC1)Cc2ccc3nc(Cn4cc(nn4)c5cc(Br)cc6n[nH]cc56)cn3c2
OpenEye OEToolkits 3.1.0.0	CC1(CCN(CC1)Cc2ccc3nc(cn3c2)Cn4cc(nn4)c5cc(cc6c5c[nH]n6)Br)C

Name:

2-[[4-(6-bromanyl-2~{H}-indazol-4-yl)-1,2,3-triazol-1-yl]methyl]-6-[(4,4-dimethylpiperidin-1-yl)methyl]imidazo[1,2-a]pyridine

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).