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BioLiP

PDB CCD ID: 0O9
Number of entries in BioLiP: 1
Chemical formula: C32 H65 O10 P
InChI: InChI=1S/C32H65O10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-24-27(38-4)25-41-43(36,37)42-32-29(40-23-26(2)3)22-28(33)30(34)31(32)35/h26-35H,5-25H2,1-4H3,(H,36,37)/t27-,28-,29-,30+,31+,32-/m0/s1
InChIKey: QABIGYPSJDBBMK-IRTCKRRLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)O[C@H]1[C@H](C[C@@H]([C@H]([C@H]1O)O)O)OCC(C)C)OC
ACDLabs 12.01O=P(O)(OC1C(OCC(C)C)CC(O)C(O)C1O)OCC(OC)COCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OCC(C)C)OC
CACTVS 3.370CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C[C@@H]1OCC(C)C)OC
CACTVS 3.370CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)C[CH]1OCC(C)C)OC
Name:(2S)-2-methoxy-3-(octadecyloxy)propyl (1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl hydrogen (S)-phosphate
ZINC: ZINC000098207842
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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