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- ChemComp-TDL: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-(1-CARBOXY-1-HYDROXY... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDL
NameName: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-carboxy-1-hydroxyethyl)-5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms: 2-LACTYLTHIAMIN DIPHOSPHATE

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Chemical information

Composition
Formula: C15H23N4O10P2S / Number of atoms: 55 / Formula weight: 513.376 / Formal charge: 1
Others

2ez8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2EZ8
History
Create componentDec 1, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
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

ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)(C(=O)O)C
CACTVS 3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](C)(O)C(O)=O)c(N)n1
OpenEye OEToolkits 1.7.5Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(C(=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)sc2[C@@](C)(O)C(O)=O)c(N)n1
OpenEye OEToolkits 1.7.5Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](C)(C(=O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H22N4O10P2S/c1-8-11(4-5-28-31(26,27)29-30(23,24)25)32-13(15(3,22)14(20)21)19(8)7-10-6-17-9(2)18-12(10)16/h6,22H,4-5,7H2,1-3H3,(H5-,16,17,18,20,21,23,24,25,26,27)/p+1/t15-/m1/s1

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InChIKey

InChI 1.03TVDSMGSBVYONNB-OAHLLOKOSA-O

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SYSTEMATIC NAME

ACDLabs 10.043-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1S)-1-carboxy-1-hydroxyethyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
OpenEye OEToolkits 1.5.0(2S)-2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-(hydroxy-phosphonooxy-phosphoryl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-2-hydroxy-propanoic acid

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PDB entries

Showing all 5 items

PDB-2ez8:
Pyruvate oxidase variant F479W in complex with reaction intermediate 2-lactyl-thiamin diphosphate

PDB-3oe1:
Pyruvate decarboxylase variant Glu473Asp from Z. mobilis in complex with reaction intermediate 2-lactyl-ThDP

PDB-4rjk:
Acetolactate synthase from Bacillus subtilis bound to LThDP - crystal form II

PDB-6cio:
Pyruvate:ferredoxin oxidoreductase from Moorella thermoacetica with lactyl-TPP bound

PDB-8rpi:
JanthE from Janthinobacterium sp. HH01, lactyl-ThDP

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