BioLiP

PDB

BioLiP

PDB CCD ID:

3TX

Number of entries in BioLiP:

Chemical formula:

C17 H12 N4 O

InChI:

InChI=1S/C17H12N4O/c22-14-8-6-13(7-9-14)21-11-17(19-20-21)16-10-5-12-3-1-2-4-15(12)18-16/h1-11,22H

InChIKey:

QSDNOMVFORBNKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n2nn(c1ccc(O)cc1)cc2c3nc4c(cc3)cccc4
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)ccc(n2)c3cn(nn3)c4ccc(cc4)O
CACTVS 3.385	Oc1ccc(cc1)n2cc(nn2)c3ccc4ccccc4n3

Name:

4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol

ChEMBL:

CHEMBL3953102

ZINC:

ZINC000221805312

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).