BioLiP

PDB

BioLiP

PDB CCD ID:

YQC

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl N7 O

InChI:

InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)

InChIKey:

RKWQTJRTEKUTHG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2
ACDLabs 12.01	Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl

Name:

(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[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).