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BioLiP

PDB CCD ID: 028
Number of entries in BioLiP: 2
Chemical formula: C7 H18 O7 P2
InChI: InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C(O)(CCCCCC)P(=O)(O)O
OpenEye OEToolkits 1.5.0CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341CCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
Name:(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)
ChEMBL: CHEMBL55264
DrugBank: DB06830
ZINC: ZINC000024951879
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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