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BioLiP Library

PDB CCD ID: C63
Number of entries in BioLiP: 1
Chemical formula: C20 H43 O5 P
InChI: InChI=1S/C20H43O5P/c1-4-7-10-12-15-23-18-20(24-16-13-11-8-5-2)19-25-26(21,22)17-14-9-6-3/h20H,4-19H2,1-3H3,(H,21,22)/t20-/m1/s1
InChIKey: PSVODCVMDBUUJZ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC
CACTVS 3.385CCCCCCOC[CH](CO[P](O)(=O)CCCCC)OCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCOC[C@H](COP(=O)(CCCCC)O)OCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCOCC(COP(=O)(CCCCC)O)OCCCCCC
CACTVS 3.385CCCCCCOC[C@H](CO[P](O)(=O)CCCCC)OCCCCCC
Name:(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate
ZINC: ZINC000098208725
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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