BioLiP

PDB

BioLiP

PDB CCD ID:

YP8

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N7 O

InChI:

InChI=1S/C23H20ClN7O/c1-30-10-9-20(28-30)16-7-8-19(24)17(12-16)14-25-22-27-23-26-18(13-21(32)31(23)29-22)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3,(H2,25,26,27,29)

InChIKey:

SOXDVBYVZVNDNX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)Cc5ccccc5)Cl
CACTVS 3.385	Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(Cc5ccccc5)Nc4n3)c2
ACDLabs 12.01	Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)Cc2ccccc2)c(Cl)cc1

Name:

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