BioLiP

PDB

BioLiP

PDB CCD ID:

QD9

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl N4 O

InChI:

InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3

InChIKey:

UJFDJUBIAPUKQV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)c1cnc(cc1)N(Cc1cccc(Cl)c1)C(=O)Cc1cncc2ccccc21
CACTVS 3.385	CN(C)c1ccc(nc1)N(Cc2cccc(Cl)c2)C(=O)Cc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4

Name:

N-[(3-chlorophenyl)methyl]-N-[5-(dimethylamino)pyridin-2-yl]-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).