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BioLiP

PDB CCD ID: X3P
Number of entries in BioLiP: 2
Chemical formula: C25 H51 N O8 P
InChI: InChI=1S/C25H51NO8P/c1-6-8-10-12-14-16-18-25(28)34-23(21-31-24(27)17-15-13-11-9-7-2)22-33-35(29,30)32-20-19-26(3,4)5/h23H,6-22H2,1-5H3,(H,29,30)/t23-/m1/s1
InChIKey: JUTWCUAFOQXGFE-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C
CACTVS 3.385CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
OpenEye OEToolkits 2.0.7CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C
CACTVS 3.385CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
Name:[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
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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