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BioLiP

PDB CCD ID: J06
Number of entries in BioLiP: 1
Chemical formula: C60 H107 O4 P
InChI: InChI=1S/C60H107O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h31,33,35,37,39,41,43,45,49-51,60H,14-30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/b52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t50-,51-,60-/m0/s1
InChIKey: XTTHNPQIJYVHIB-WHVVPYAWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCC[C@H](C)CCC[C@H](C)CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC[C@H](C)CCO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)CCCC(C)CCCC(C)CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(C)CCOP(=O)(O)O)C)C)C)C)C)C)C)C
OpenEye OEToolkits 2.0.7C[C@H](CCC[C@H](C)CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC[C@H](C)CCOP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)CCCC(C)C
CACTVS 3.385CC(C)CCC[CH](C)CCC[CH](C)CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC[CH](C)CCO[P](O)(O)=O
Name:[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,39S,43S)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34-octaenyl] dihydrogen phosphate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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