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- ChemComp-C6J: [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: C6J
NameName: [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic acid

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Chemical information

Composition
Formula: C8H14NO6P2 / Number of atoms: 31 / Formula weight: 282.147 / Formal charge: 0
Others

6b04

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B04
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 3.385C[n]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.6C[N]1=C(C=CC=C1)CC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C8H14NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H2,10,11,12)(H2,13,14,15)

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InChIKey

InChI 1.03ISOZKETVPBWGJM-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6b04:
Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic acid (inhibitor 1b)

PDB-6b06:
Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with IPP and [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic acid (inhibitor 1b)

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