BioLiP

PDB

BioLiP

PDB CCD ID:

1O3

Number of entries in BioLiP:

Chemical formula:

C19 H13 Br F N O5 S

InChI:

InChI=1S/C19H13BrFNO5S/c20-12-6-9-18(16(21)10-12)28(25,26)22-17-8-7-14(11-15(17)19(23)24)27-13-4-2-1-3-5-13/h1-11,22H,(H,23,24)

InChIKey:

ONNNBBBPFLLYHY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1c(F)cc(Br)cc1)Nc3ccc(Oc2ccccc2)cc3C(=O)O
CACTVS 3.370	OC(=O)c1cc(Oc2ccccc2)ccc1N[S](=O)(=O)c3ccc(Br)cc3F
OpenEye OEToolkits 1.7.6	c1ccc(cc1)Oc2ccc(c(c2)C(=O)O)NS(=O)(=O)c3ccc(cc3F)Br

Name:

2-{[(4-bromo-2-fluorophenyl)sulfonyl]amino}-5-phenoxybenzoic acid

ChEMBL:

CHEMBL2375371

ZINC:

ZINC000095920876

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).