BioLiP

PDB

BioLiP

PDB CCD ID:

CIJ

Number of entries in BioLiP:

Chemical formula:

C15 H9 Cl F N O4

InChI:

InChI=1S/C15H9ClFNO4/c16-9-5-7(1-3-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2

InChIKey:

RZMMKEUISXPWCN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
ACDLabs 12.01	Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3=O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F

Name:

2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione

ChEMBL:

CHEMBL559284

ZINC:

ZINC000042922561

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).