BioLiP

PDB

BioLiP

PDB CCD ID:

F79

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N2 O5 S

InChI:

InChI=1S/C17H19FN2O5S/c1-2-11-3-8-14(15(17(21)22)16(11)25-10-9-19)20-26(23,24)13-6-4-12(18)5-7-13/h3-8,20H,2,9-10,19H2,1H3,(H,21,22)

InChIKey:

YLNWNNUWISTBAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCc1ccc(N[S](=O)(=O)c2ccc(F)cc2)c(C(O)=O)c1OCCN
ACDLabs 10.04	Fc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)O)c(OCCN)c(cc2)CC
OpenEye OEToolkits 1.5.0	CCc1ccc(c(c1OCCN)C(=O)O)NS(=O)(=O)c2ccc(cc2)F

Name:

2-(2-AMINOETHOXY)-3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}BENZOIC ACID

ChEMBL:

CHEMBL230492

ZINC:

ZINC000014965095

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).