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- ChemComp-AYD: 4-{[(4'-AMINO-2'-METHYLPYRIMIDIN-5'-YL)METHYL]AMINO}PENT-3-ENYL D... -

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Basic information

EntryDatabase: PDB chemical components / ID: AYD
NameName: 4-{[(4'-amino-2'-methylpyrimidin-5'-yl)methyl]amino}pent-3-enyl diphosphate

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Chemical information

Composition
Formula: C11H20N4O7P2 / Number of atoms: 44 / Formula weight: 382.247 / Formal charge: 0
Others

1n0h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1N0H
History
Create componentOct 31, 2002
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
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

ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC/C=C(/NCc1cnc(nc1N)C)C
CACTVS 3.385CC(NCc1cnc(C)nc1N)=CCCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5Cc1ncc(c(n1)N)CNC(=CCCOP(=O)(O)OP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.385CC(\NCc1cnc(C)nc1N)=C/CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5Cc1ncc(c(n1)N)CN/C(=C/CCO[P@@](=O)(O)OP(=O)(O)O)/C

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InChI

InChI 1.03InChI=1S/C11H20N4O7P2/c1-8(13-6-10-7-14-9(2)15-11(10)12)4-3-5-21-24(19,20)22-23(16,17)18/h4,7,13H,3,5-6H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/b8-4+

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InChIKey

InChI 1.03DPGNBHAKLFOOJK-XBXARRHUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3E)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}pent-3-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0[(E)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methylamino]pent-3-enyl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1n0h:
Crystal Structure of Yeast Acetohydroxyacid Synthase in Complex with a Sulfonylurea Herbicide, Chlorimuron Ethyl

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