BioLiP

PDB

BioLiP

PDB CCD ID:

TQA

Number of entries in BioLiP:

Chemical formula:

C33 H28 N6 O3 S

InChI:

InChI=1S/C33H28N6O3S/c1-20(40)35-28-17-22(14-15-34-28)30-29(37-33(38-30)43-2)21-10-7-11-25(16-21)36-31(41)26-12-5-3-8-23(26)18-39-19-24-9-4-6-13-27(24)32(39)42/h3-17H,18-19H2,1-2H3,(H,36,41)(H,37,38)(H,34,35,40)

InChIKey:

MYCFQBCOJLOXJZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC(=O)c4ccccc4CN5Cc6ccccc6C5=O
ACDLabs 12.01	c6cc5C(=O)N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccnc(c3)NC(C)=O)=O)Cc5cc6

Name:

N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-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).