BioLiP

PDB

BioLiP

PDB CCD ID:

W8U

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl N7 O

InChI:

InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26)

InChIKey:

UQRPUOPKEWNJNL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5
ACDLabs 12.01	Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1
CACTVS 3.385	Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4

Name:

(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine

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).