SEQ2FUN

BioLiP

PDB CCD ID: 8SH
Number of entries in BioLiP: 2
Chemical formula: C15 H25 O3 P S
InChI: InChI=1S/C15H25O3PS/c1-3-17-19(16,18-4-2)15(13-20)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,15,20H,3-4,8,11-13H2,1-2H3/t15-/m1/s1
InChIKey: RHKOOINEHDMYOQ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOP(=O)(C(CCCc1ccccc1)CS)OCC
OpenEye OEToolkits 2.0.6CCOP(=O)([C@H](CCCc1ccccc1)CS)OCC
CACTVS 3.385CCO[P](=O)(OCC)[CH](CS)CCCc1ccccc1
CACTVS 3.385CCO[P](=O)(OCC)[C@@H](CS)CCCc1ccccc1
Name:(2~{R})-2-diethoxyphosphoryl-5-phenyl-pentane-1-thiol
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).