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BioLiP

PDB CCD ID: 0CJ
Number of entries in BioLiP: 2
Chemical formula: C5 H12 O8 P2
InChI: InChI=1S/C5H12O8P2/c1-5(6)3-2-4-12-15(10,11)13-14(7,8)9/h2-4H2,1H3,(H,10,11)(H2,7,8,9)
InChIKey: KREMOGYKSOVBKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)CCCOP(=O)(O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCCCC(=O)C)O
CACTVS 3.370CC(=O)CCCO[P](O)(=O)O[P](O)(O)=O
Name:4-oxopentyl trihydrogen diphosphate
ChEMBL: CHEMBL144712
ZINC: ZINC000013491802
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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