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BioLiP

PDB CCD ID: 2JA
Number of entries in BioLiP: 1
Chemical formula: C6 H14 O7 P2
InChI: InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+
InChIKey: YYYUHBYKZCBOPY-ZZXKWVIFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C\C(CO)=C/CC[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.6CC(=CCCP(=O)(O)OP(=O)(O)O)CO
OpenEye OEToolkits 1.7.6C/C(=C\CCP(=O)(O)OP(=O)(O)O)/CO
CACTVS 3.385CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O
Name:[(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid
ChEMBL: CHEMBL4302450
ZINC: ZINC000034020319
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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