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BioLiP

PDB CCD ID: 0M9
Number of entries in BioLiP: 3
Chemical formula: C5 H15 N O6 P2
InChI: InChI=1S/C5H15NO6P2/c1-2-3-6-4-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)
InChIKey: YFFJUBPLIKXHAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)C(CNCCC)P(=O)(O)O
CACTVS 3.370CCCNCC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCNCC(P(=O)(O)O)P(=O)(O)O
Name:[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
ChEMBL: CHEMBL408745
ZINC: ZINC000029061589
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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