BioLiP

PDB

BioLiP

PDB CCD ID:

M76

Number of entries in BioLiP:

Chemical formula:

C17 H13 F N2 O4

InChI:

InChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)

InChIKey:

KKAHXTQWSHRJRB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F
ACDLabs 12.01	Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23

Name:

N-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

ChEMBL:

CHEMBL3288269

ZINC:

ZINC000095920895

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).