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- ChemComp-TD7: (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: TD7
NameName: (4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid

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Chemical information

Composition
Formula: C16H24N4O10P2S / Number of atoms: 57 / Formula weight: 526.395 / Formal charge: 0
Others

2xt7
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: TD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XT7
History
Create componentOct 5, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=P(O)(O)OP(=O)(O)OCCC=1S\C(=C(\O)CCC(=O)O)N(C=1C)Cc2cnc(nc2N)C
CACTVS 3.352Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CCC(O)=O)C)c(N)n1
OpenEye OEToolkits 1.6.1Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.352Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S\C2=C(\O)CCC(O)=O)C)c(N)n1
OpenEye OEToolkits 1.6.1Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CCC(=O)O)O)CCO[P@](=O)(O)OP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)/b16-12+

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InChIKey

InChI 1.03VGWJMSNWDAXPBE-FOWTUZBSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4E)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-2(3H)-ylidene}-4-hydroxybutanoic acid
OpenEye OEToolkits 1.6.14-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-2-ylidene]-4-hydroxy-butanoic acid

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PDB entries

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Crystal structure of the SucA domain of Mycobacterium smegmatis alpha- ketoglutarate decarboxylase in complex with the enamine-ThDP intermediate and acetyl-CoA

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Crystal structure of the SucA domain of Mycobacterium smegmatis alpha- ketoglutarate decarboxylase in complex with the enamine-ThDP intermediate

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