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BioLiP Library

PDB CCD ID: 9YF
Number of entries in BioLiP: 132
Chemical formula: C44 H85 O13 P
InChI: InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-19-23-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-24-20-22-26-30-35(3)29-25-21-18-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36+,39-,40+,41+,42+,43-,44-/m0/s1
InChIKey: GRDWPDVMAXODDM-LZYRCPELSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](C)CCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
ACDLabs 12.01P(O)(OC1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C)CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC[CH](C)CCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC(C)CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](C)CCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Name:(2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
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)(download the PDF file).
  • 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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