BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXD

Number of entries in BioLiP:

Chemical formula:

C24 H21 N7 O2

InChI:

InChI=1S/C24H21N7O2/c1-25-23(32)16-8-10-17(11-9-16)31-22(27-21(28-31)15-30-13-5-12-26-30)20-14-29(2)24(33)19-7-4-3-6-18(19)20/h3-14H,15H2,1-2H3,(H,25,32)

InChIKey:

GBJNLMVRTVMVRZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)c1ccc(cc1)n2c(nc(n2)Cn3cccn3)C4=CN(C(=O)c5c4cccc5)C
CACTVS 3.385	CNC(=O)c1ccc(cc1)n2nc(Cn3cccn3)nc2C4=CN(C)C(=O)c5ccccc45

Name:

~{N}-methyl-4-[5-(2-methyl-1-oxidanylidene-isoquinolin-4-yl)-3-(pyrazol-1-ylmethyl)-1,2,4-triazol-1-yl]benzamide

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).