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

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Basic information

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

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Chemical information

Composition
Formula: C8H21NO6P2 / Number of atoms: 38 / Formula weight: 289.203 / Formal charge: 0
Others

4e1e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E1E
History
Create componentMar 8, 2012
Initial releaseJan 11, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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(CNCCCCCC)P(=O)(O)O
CACTVS 3.370CCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6CCCCCCNCC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)

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InChIKey

InChI 1.03QDLXIUDMSHZYCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4e1e:
Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-hexylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

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