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BioLiP

PDB CCD ID: 0JX
Number of entries in BioLiP: 4
Chemical formula: C4 H10 O8 P2
InChI: InChI=1S/C4H10O8P2/c5-3-1-2-4-11-14(9,10)12-13(6,7)8/h1,3,5H,2,4H2,(H,9,10)(H2,6,7,8)/b3-1+
InChIKey: YCGPFMCUJHDYHD-HNQUOIGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(COP(=O)(O)OP(=O)(O)O)/C=C/O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC\C=C\O)O
OpenEye OEToolkits 1.7.6C(COP(=O)(O)OP(=O)(O)O)C=CO
CACTVS 3.370OC=CCCO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.370O\C=C\CCO[P](O)(=O)O[P](O)(O)=O
Name:(3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate
ChEMBL: CHEMBL145026
ZINC: ZINC000100927824
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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