BioLiP

PDB

BioLiP

PDB CCD ID:

P5X

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl N3 O S

InChI:

InChI=1S/C24H22ClN3OS/c1-27(2)20-7-9-21(10-8-20)28(15-22-12-19(25)16-30-22)24(29)11-18-14-26-13-17-5-3-4-6-23(17)18/h3-10,12-14,16H,11,15H2,1-2H3

InChIKey:

VADPVOZBGIXSAG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
CACTVS 3.385	CN(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
ACDLabs 12.01	Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)N(C)C)sc1

Name:

N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide

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).