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- ChemComp-5SR: [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5SR
NameName: [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate

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Chemical information

Composition
Formula: C13H18N4O9P2S / Number of atoms: 47 / Formula weight: 468.316 / Formal charge: 0
Others

5exe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5SR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EXE
History
Create componentNov 24, 2015
Initial releaseDec 29, 2015
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 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)O)CCOP(=O)(O)OP(=O)(O)[O-]

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(=O)O)CCOP(=O)(O)OP(=O)(O)[O-]

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InChI

InChI 1.03InChI=1S/C13H18N4O9P2S/c1-7-10(3-4-25-28(23,24)26-27(20,21)22)29-12(13(18)19)17(7)6-9-5-15-8(2)16-11(9)14/h5H,3-4,6H2,1-2H3,(H5-,14,15,16,18,19,20,21,22,23,24)

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InChIKey

InChI 1.03SXXTZHDPRYKKAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5exe:
Crystal structure of oxalate oxidoreductase from Moorella thermoacetica bound with carboxy-TPP adduct

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