BioLiP

PDB

BioLiP

PDB CCD ID:

NXQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N O5 S

InChI:

InChI=1S/C17H17FNO5S/c1-25(23)13-4-2-3-11(7-13)9-19-17(22)14-6-5-12(18)8-15(14)24-10-16(20)21/h2-8,23H,9-10H2,1H3,(H,19,22)(H,20,21)/q-1

InChIKey:

QWECZCOMCCHXGA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[S-](c1cccc(c1)CNC(=O)c2ccc(cc2OCC(=O)O)F)O
CACTVS 3.385	C[S@-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
CACTVS 3.385	C[S-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1

Name:

2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid

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).