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BioLiP

PDB CCD ID: SE6
Number of entries in BioLiP: 1
Chemical formula: C7 H14 O8 P2
InChI: InChI=1S/C7H14O8P2/c1-2-3-7(6-8)4-5-14-17(12,13)15-16(9,10)11/h2,4,8H,1,3,5-6H2,(H,12,13)(H2,9,10,11)/b7-4+
InChIKey: RHMQIVMXZYACOO-QPJJXVBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC(CC=C)=CCO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385OC\C(CC=C)=C\CO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7C=CCC(=CCOP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 2.0.7C=CC/C(=C\COP(=O)(O)OP(=O)(O)O)/CO
Name:[(2E)-3-(hydroxymethyl)hexa-2,5-dienyl] 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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