BioLiP

PDB

BioLiP

PDB CCD ID:

X29

Number of entries in BioLiP:

Chemical formula:

C12 H7 Br Cl N3 O2

InChI:

InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H

InChIKey:

NLZHDDXNSHMPRC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O
OpenEye OEToolkits 1.7.6	c1cc2nnc(n2cc1Br)c3cc(c(cc3O)O)Cl
CACTVS 3.385	Oc1cc(O)c(cc1Cl)c2nnc3ccc(Br)cn23

Name:

4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol

ZINC:

ZINC000098209600

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).