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- ChemComp-O2T: [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: O2T
NameName: [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[1,1,2-tris(oxidanyl)-2-oxidanylidene-ethyl]-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate

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Chemical information

Composition
Formula: C14H20N4O11P2S / Number of atoms: 52 / Formula weight: 514.341 / Formal charge: 0
Others

5exd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O2T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EXD
History
Create componentNov 24, 2015
Initial releaseDec 29, 2015
External linksUniChem / ChemSpider / PubChem / 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(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(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(O)=O)c(N)n1
OpenEye OEToolkits 2.0.4Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C(=O)O)(O)O)CCOP(=O)(O)OP(=O)(O)[O-]

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InChI

InChI 1.03InChI=1S/C14H20N4O11P2S/c1-7-10(3-4-28-31(26,27)29-30(23,24)25)32-12(14(21,22)13(19)20)18(7)6-9-5-16-8(2)17-11(9)15/h5,21-22H,3-4,6H2,1-2H3,(H5-,15,16,17,19,20,23,24,25,26,27)

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InChIKey

InChI 1.03DVVUFOVKVOOQQB-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5exd:
Crystal structure of oxalate oxidoreductase from Moorella thermoacetica bound with carboxy-di-oxido-methyl-TPP (COOM-TPP) intermediate

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