BioLiP

PDB

BioLiP

PDB CCD ID:

2JP

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O3

InChI:

InChI=1S/C13H12N2O3/c16-12(5-6-13(17)18)15-11-7-9-3-1-2-4-10(9)8-14-11/h1-4,7-8H,5-6H2,(H,17,18)(H,14,15,16)

InChIKey:

CJIVLGFQCOFDOG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)CCC(=O)Nc2ncc1ccccc1c2
OpenEye OEToolkits 1.7.6	c1ccc2cnc(cc2c1)NC(=O)CCC(=O)O
CACTVS 3.385	OC(=O)CCC(=O)Nc1cc2ccccc2cn1

Name:

4-(isoquinolin-3-ylamino)-4-oxobutanoic 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).