BioLiP

PDB

BioLiP

PDB CCD ID:

ZHM

Number of entries in BioLiP:

Chemical formula:

C19 H19 Br2 N5 O

InChI:

InChI=1S/C19H19Br2N5O/c1-12-19(26(25-24-12)14-7-9-22-10-8-14)16-3-2-4-18(23-16)27-17-11-13(20)5-6-15(17)21/h2-6,11,14,22H,7-10H2,1H3

InChIKey:

ONGSSQIENWXPHP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nnn(C2CCNCC2)c1c3cccc(Oc4cc(Br)ccc4Br)n3
OpenEye OEToolkits 2.0.7	Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br
ACDLabs 12.01	Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCNCC2)c(Br)cc1

Name:

2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine

ChEMBL:

CHEMBL5094520

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).