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- ChemComp-K9H: {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: K9H
NameName: {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)

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Chemical information

Composition
Formula: C17H31NO7P2 / Number of atoms: 58 / Formula weight: 423.378 / Formal charge: 0
Others

3ryw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RYW
History
Create componentMay 26, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1
CACTVS 3.370CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 1.7.2CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)

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InChIKey

InChI 1.03CXNUSEYMNGPVLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.7.2[2-(5-decoxypyridin-3-yl)-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3ryw:
Crystal structure of P. vivax geranylgeranyl diphosphate synthase complexed with BPH-811

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