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BioLiP

PDB CCD ID: 210
Number of entries in BioLiP: 12
Chemical formula: C3 H11 N O7 P2
InChI: InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCN)P(=O)(O)O
OpenEye OEToolkits 1.5.0C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
Name:PAMIDRONATE;
(3-AMINO-1-HYDROXY-1-PHOSPHONO-PROPYL)PHOSPHONIC ACID
ChEMBL: CHEMBL834
DrugBank: DB00282
ZINC: ZINC000003812862
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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