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- ChemComp-N1T: 1'-DEAZO-THIAMIN DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: N1T
NameName: 1'-deazo-thiamin diphosphate

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Chemical information

Composition
Formula: C13H19N3O7P2S / Number of atoms: 45 / Formula weight: 423.318 / Formal charge: 0
Others

1tkb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1T / Model coordinates PDB-ID: 1TKB
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 3.341Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCOP(=O)(O)OP(=O)(O)[O-]

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]

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InChI

InChI 1.03InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

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InChIKey

InChI 1.03JHNXLHRDUXBCJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.5.0[2-[3-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-1tkb:
SPECIFICITY OF COENZYME BINDING IN THIAMIN DIPHOSPHATE DEPENDENT ENZYMES: CRYSTAL STRUCTURES OF YEAST TRANSKETOLASE IN COMPLEX WITH ANALOGS OF THIAMIN DIPHOSPHATE

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