BioLiP

PDB

BioLiP

PDB CCD ID:

YOB

Number of entries in BioLiP:

Chemical formula:

C20 H19 Cl N6 O

InChI:

InChI=1S/C20H19ClN6O/c1-2-3-16-11-18(28)27-20(24-16)25-19(26-27)23-12-15-10-14(4-5-17(15)21)13-6-8-22-9-7-13/h4-11H,2-3,12H2,1H3,(H2,23,24,25,26)

InChIKey:

OUVJXYIQXHPUSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC1=CC(=O)n2c(nc(n2)NCc3cc(ccc3Cl)c4ccncc4)N1
CACTVS 3.385	CCCC1=CC(=O)n2nc(NCc3cc(ccc3Cl)c4ccncc4)nc2N1
ACDLabs 12.01	Clc1ccc(cc1CNc1nc2NC(=CC(=O)n2n1)CCC)c1ccncc1

Name:

(8S)-2-({[2-chloro-5-(pyridin-4-yl)phenyl]methyl}amino)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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).