BioLiP

PDB

BioLiP

PDB CCD ID:

YEI

Number of entries in BioLiP:

Chemical formula:

C22 H19 N3 O3

InChI:

InChI=1S/C22H19N3O3/c1-14-20(13-28-24-14)16-6-7-19-17(11-16)8-9-25(22(19)27)12-15-4-3-5-18(10-15)21(26)23-2/h3-11,13H,12H2,1-2H3,(H,23,26)

InChIKey:

MESNOQPYPMFBSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4conc4C)c1
OpenEye OEToolkits 2.0.7	Cc1c(con1)c2ccc3c(c2)C=CN(C3=O)Cc4cccc(c4)C(=O)NC

Name:

~{N}-methyl-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]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).