BioLiP

PDB

BioLiP

PDB CCD ID:

UN9

Number of entries in BioLiP:

Chemical formula:

C12 H9 Cl N2 O4

InChI:

InChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)

InChIKey:

OUQVKRKGTAUJQA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
ACDLabs 10.04	O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2

Name:

N-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE

ChEMBL:

CHEMBL426560

DrugBank:

DB08687

ZINC:

ZINC000000007670

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).