BioLiP

PDB

BioLiP

PDB CCD ID:

KRW

Number of entries in BioLiP:

Chemical formula:

C19 H16 N8 O

InChI:

InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2

InChIKey:

PDMUGYOXRHVNMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
CACTVS 3.385	OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
ACDLabs 12.01	OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5

Name:

2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL

ChEMBL:

CHEMBL2001019

DrugBank:

DB12848

ZINC:

ZINC000043195316

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).