BioLiP

PDB

BioLiP

PDB CCD ID:

CI4

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl F N O3

InChI:

InChI=1S/C15H11ClFNO3/c16-10-3-1-2-9(13(10)17)7-18-6-8-4-5-11(19)14(20)12(8)15(18)21/h1-5,19-20H,6-7H2

InChIKey:

ICSLEKWAWMLPBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2CN(Cc3cccc(Cl)c3F)C(=O)c2c1O
ACDLabs 12.01	Clc1cccc(c1F)CN3C(=O)c2c(O)c(O)ccc2C3
OpenEye OEToolkits 1.9.2	c1cc(c(c(c1)Cl)F)CN2Cc3ccc(c(c3C2=O)O)O

Name:

2-(3-chloro-2-fluorobenzyl)-6,7-dihydroxy-2,3-dihydro-1H-isoindol-1-one;
XZ-116

ChEMBL:

CHEMBL549886

ZINC:

ZINC000043016855

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).