SEQ2FUN

BioLiP

PDB CCD ID: FST
Number of entries in BioLiP: 4
Chemical formula: C11 H17 O4 P S2
InChI: InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m1/s1
InChIKey: XDNBJTQLKCIJBV-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCO[P](=S)(OCC)Oc1ccc(cc1)[S](C)=O
ACDLabs 12.01O=S(c1ccc(OP(=S)(OCC)OCC)cc1)C
OpenEye OEToolkits 1.7.6CCOP(=S)(OCC)Oc1ccc(cc1)[S@](=O)C
OpenEye OEToolkits 1.7.6CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C
CACTVS 3.370CCO[P](=S)(OCC)Oc1ccc(cc1)[S@@](C)=O
Name:O,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate;
Fensulfothion
ZINC: ZINC000003875793
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).