SEQ2FUN

BioLiP

PDB CCD ID: AG8
Number of entries in BioLiP: 2
Chemical formula: C19 H37 N O6 P2 S
InChI: InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+
InChIKey: WNRLOKILDUQQLN-WNWLUAIZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(C)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.0CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)CCCN(C)C
OpenEye OEToolkits 1.7.0C/C(=C\CC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)/CCCN(C)C
ACDLabs 12.01O=P(O)(OP(=O)(O)SC/C=C(/CC\C=C(/C)CC\C=C(/C)CCCN(C)C)C)O
CACTVS 3.370CN(C)CCCC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
Name:S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate
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).