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BioLiP

PDB CCD ID: 44E
Number of entries in BioLiP: 63
Chemical formula: C15 H29 O8 P
InChI: InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1
InChIKey: SFZZRGHNPILUOD-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCC
CACTVS 3.385CCCCCC(=O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCC
ACDLabs 12.01O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC
OpenEye OEToolkits 1.9.2CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC
Name:(2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate
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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