BioLiP

PDB

BioLiP

PDB CCD ID:

BY5

Number of entries in BioLiP:

Chemical formula:

C9 H5 F3 O2 S

InChI:

InChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-

InChIKey:

AFXJYTIRLSCBCG-CLTKARDFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1F)C=C(C(=O)O)S)F)F
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1F)/C=C(/C(=O)O)\S)F)F
CACTVS 3.385	OC(=O)C(S)=Cc1c(F)ccc(F)c1F
CACTVS 3.385	OC(=O)\C(S)=C\c1c(F)ccc(F)c1F

Name:

(~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid

ChEMBL:

CHEMBL4126465

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).