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- ChemComp-0M9: [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: 0M9
NameName: [2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)

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Chemical information

Composition
Formula: C5H15NO6P2 / Number of atoms: 29 / Formula weight: 247.123 / Formal charge: 0
Others

4dxj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0M9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DXJ
History
Create componentFeb 28, 2012
Initial releaseJan 11, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.370CCCNCC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCNCC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03YFFJUBPLIKXHAO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6[1-phosphono-2-(propylamino)ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-4dxj:
Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

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