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BioLiP

PDB CCD ID: 6ER
Number of entries in BioLiP: 3
Chemical formula: C20 H41 N O8 P
InChI: InChI=1S/C20H41NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18,24H,6-17H2,1-5H3/t18-/m0/s1
InChIKey: ZQODAMILHYQXDS-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[C@@H](CO[P]([OH-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5CCCCCC(=O)OCC(COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC
OpenEye OEToolkits 2.0.5CCCCCC(=O)OC[C@@H](COP(=O)([OH-])OCC[N+](C)(C)C)OC(=O)CCCCC
Name:(S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)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)(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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