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- ChemComp-C6M: [1-phosphono-2-(1-propylpyridin-2-yl)ethyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C6M
NameName: [1-phosphono-2-(1-propylpyridin-2-yl)ethyl]phosphonic acid

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Chemical information

Composition
Formula: C10H18NO6P2 / Number of atoms: 37 / Formula weight: 310.201 / Formal charge: 0
Others

6b07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B07
History
Create componentSep 14, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC[n]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCC[N]1=C(C=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCC[n]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6CCC[N]1=C(C=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C10H18NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H2,12,13,14)(H2,15,16,17)

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InChIKey

InChI 1.03AQESRNWSIMYUEN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6b07:
Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with [1-phosphono-2-(1-propylpyridin-2-yl)ethyl]phosphonic acid (inhibitor 1d)

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