BioLiP

PDB

BioLiP

PDB CCD ID:

LDT

Number of entries in BioLiP:

Chemical formula:

C16 H12 Br F2 N O3 S

InChI:

InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)

InChIKey:

JCZUIWYXULSXSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1cc(F)c(cc1)CNC(=S)c2ccc(F)cc2OCC(=O)O
CACTVS 3.341	OC(=O)COc1cc(F)ccc1C(=S)NCc2ccc(Br)cc2F
OpenEye OEToolkits 1.5.0	c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br

Name:

IDD594;
[2-(4-BROMO-2-FLUORO-BENZYLTHIOCARBAMOYL)-5-FLUORO-PHENOXY]-ACETIC ACID

ChEMBL:

CHEMBL395347

DrugBank:

DB08084

ZINC:

ZINC000013137482

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).