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BioLiP

PDB CCD ID: 83B
Number of entries in BioLiP: 1
Chemical formula: C10 H22 O7 P2
InChI: InChI=1S/C10H22O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/t10-/m0/s1
InChIKey: MDPFRHMROKBMSH-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
OpenEye OEToolkits 2.0.7CC(CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.385C[C@H](CCO[P](O)(=O)O[P](O)(O)=O)CCC=C(C)C
OpenEye OEToolkits 2.0.7C[C@@H](CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O
Name:[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
ChEMBL: CHEMBL4091122
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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