BioLiP

PDB

BioLiP

PDB CCD ID:

ROZ

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N3 O2

InChI:

InChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23)

InChIKey:

IODVSEDZYFGXPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(N)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)N
CACTVS 3.385	NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

Name:

4-[2-(3-chlorophenyl)acetamido]isoquinoline-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).