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- ChemComp-T93: [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T93
NameName: [[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

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Chemical information

Composition
Formula: C12H22N2O7P2 / Number of atoms: 45 / Formula weight: 368.26 / Formal charge: 0
Others

5ygi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T93 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YGI
History
Create componentOct 3, 2017
Initial releaseSep 26, 2018
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 3.385CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 2.0.6CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1
OpenEye OEToolkits 2.0.6CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)

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InChIKey

InChI 1.03NXVHNJBPVOSZAP-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-5ygi:
Crystal structure of human FPPS in complex with an inhibitor THZ93

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