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- ChemComp-V4E: Thiamine Triphosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: V4E
NameName: Thiamine Triphosphate

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Chemical information

Composition
Formula: C12H20N4O10P3S / Number of atoms: 50 / Formula weight: 505.294 / Formal charge: 1
Others

5a64

Type: non-polymer / PDB classification: HETAIN / Three letter code: V4E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A64
History
Create componentJun 24, 2015
Initial releaseAug 5, 2015
External linksUniChem / ChemSpider / ChEBI / ChEMBL / HMDB / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.7.6Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1

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InChIKey

InChI 1.03IWLROWZYZPNOFC-UHFFFAOYSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-5a64:
Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate.

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