BioLiP

PDB

BioLiP

PDB CCD ID:

RQO

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N3 O2

InChI:

InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)

InChIKey:

CAOMTBMUDFASIS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
ACDLabs 12.01 CACTVS 3.385	CN(C)C(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

Name:

4-[2-(3-chlorophenyl)acetamido]-N,N-dimethylisoquinoline-6-carboxamide

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).