BioLiP

PDB

BioLiP

PDB CCD ID:

DZ5

Number of entries in BioLiP:

Chemical formula:

C9 H7 F O2 S

InChI:

InChI=1S/C9H7FO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-

InChIKey:

IBSBBUUSPOCCFV-YVMONPNESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc(ccc1/C=C(/C(=O)O)\S)F
CACTVS 3.385	OC(=O)C(S)=Cc1ccc(F)cc1
ACDLabs 12.01	O=C(O)\C(=C\c1ccc(cc1)F)S
OpenEye OEToolkits 2.0.4	c1cc(ccc1C=C(C(=O)O)S)F
CACTVS 3.385	OC(=O)\C(S)=C\c1ccc(F)cc1

Name:

(2Z)-3-(4-fluorophenyl)-2-sulfanylprop-2-enoic acid

ChEMBL:

CHEMBL3221930

ZINC:

ZINC000100902433

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).