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BioLiP

PDB CCD ID: S9R
Number of entries in BioLiP: 1
Chemical formula: C6 H14 O8 P2
InChI: InChI=1S/C6H14O8P2/c1-2-6(5-7)3-4-13-16(11,12)14-15(8,9)10/h3,7H,2,4-5H2,1H3,(H,11,12)(H2,8,9,10)/b6-3+
InChIKey: DIWVCVDIGMPHFB-ZZXKWVIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC\C(CO)=C/CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.7CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
CACTVS 3.385CCC(CO)=CCO[P](O)(=O)O[P](O)(O)=O
Name:[(E)-3-(hydroxymethyl)pent-2-enyl] phosphono hydrogen 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).
  • 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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