BioLiP

PDB

BioLiP

PDB CCD ID:

F77

Number of entries in BioLiP:

Chemical formula:

C16 H16 F N O4 S

InChI:

InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

InChIKey:

MGUQWAOYPINSIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCc1ccc(c(c1C)C(=O)O)NS(=O)(=O)c2ccc(cc2)F
CACTVS 3.341	CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1C
ACDLabs 10.04	O=S(=O)(Nc1ccc(c(c1C(=O)O)C)CC)c2ccc(F)cc2

Name:

3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID;
3-ETHYL-6-(4-FLUORO-BENZENESULFONYLAMINO)-2-METHYL-BENZOIC ACID

ChEMBL:

CHEMBL230172

DrugBank:

DB07746

ZINC:

ZINC000014965037

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).