SEQ2FUN

BioLiP

PDB CCD ID: IFS
Number of entries in BioLiP: 1
Chemical formula: C13 H21 O3 P S
InChI: InChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
InChIKey: JFZVPWMZPZJUTE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)OP(=O)(c1ccccc1CS)OC(C)C
ACDLabs 11.02O=P(OC(C)C)(OC(C)C)c1ccccc1CS
CACTVS 3.352CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
Name:bis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate;
Diisopropyl 2-(sulfanylmethyl)phenylphosphonate
ChEMBL: CHEMBL1173337
ZINC: ZINC000053296834
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).