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BioLiP

PDB CCD ID: XJA
Number of entries in BioLiP: 4
Chemical formula: C26 H49 O13 P
InChI: InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-20(28)38-18(16-36-19(27)14-4-2)17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1-2H3,(H,34,35)/t18-,21-,22+,23+,24+,25-,26+/m0/s1
InChIKey: PJDJYKJPFGJDMA-STSOKTRESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCCC(OCC(COP(OC1C(C(C(O)C(C1O)O)O)O)(O)=O)OC(=O)CCCCCCCCCCCC)=O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)COP(=O)(O)OC1[C@@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCC)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCC)CO[P](O)(=O)O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
Name:(2S)-1-(butanoyloxy)-3-{[(R)-hydroxy{[(1S,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propan-2-yl tridecanoate
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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