BioLiP

PDB

BioLiP

PDB CCD ID:

RJ3

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl N2 O3

InChI:

InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)

InChIKey:

OOJDKYAMUUAETB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(=O)O
CACTVS 3.385	OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

Name:

4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid

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).