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BioLiP

PDB CCD ID: LI5
Number of entries in BioLiP: 2
Chemical formula: C7 H13 O6 P
InChI: InChI=1S/C7H13O6P/c1-2-6(9)7(10)3-5(8)4-13-14(11)12/h5,8,14H,2-4H2,1H3,(H,11,12)/t5-/m1/s1
InChIKey: PYYIHKXJWNSAKF-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(=O)C(=O)C[C@H](CO[P@H](=O)O)O
CACTVS 3.341CCC(=O)C(=O)C[C@@H](O)CO[P@@H](O)=O
ACDLabs 10.04O=P(O)OCC(O)CC(=O)C(=O)CC
OpenEye OEToolkits 1.5.0CCC(=O)C(=O)CC(COP(=O)O)O
CACTVS 3.341CCC(=O)C(=O)C[CH](O)CO[PH](O)=O
Name:2-HYDROXY-4,5-DIOXOHEPTYL HYDROGEN PHOSPHONATE
ZINC: ZINC000058650597
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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