BioLiP

PDB

BioLiP

PDB CCD ID:

A1IDI

Number of entries in BioLiP:

Chemical formula:

C23 H19 N7 O S

InChI:

InChI=1S/C23H19N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h1,4-11,15H,12-14H2,2H3

InChIKey:

BQRUEJOUZILBFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1
OpenEye OEToolkits 2.0.7	CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2

Name:

~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-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).