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- ChemComp-TDK: 3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-2-{(1S)-1-HYDROXY-1-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: TDK
NameName: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-hydroxy-1-[(R)-hydroxy(methoxy)phosphoryl]ethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms: 2-PHOSPHONOLACTYLTHIAMIN DIPHOSPHATE

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Chemical information

Composition
Formula: C15H26N4O11P3S / Number of atoms: 60 / Formula weight: 563.373 / Formal charge: 1
Others

2ez9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TDK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2EZ9
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)(P(=O)(OC)O)C
CACTVS 3.385CO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.7.5Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(C)(O)P(=O)(O)OC)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CO[P](O)(=O)[C@](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
OpenEye OEToolkits 1.7.5Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)[P@@](=O)(O)OC)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C15H25N4O11P3S/c1-9-12(5-6-29-33(26,27)30-32(23,24)25)34-14(15(3,20)31(21,22)28-4)19(9)8-11-7-17-10(2)18-13(11)16/h7,20H,5-6,8H2,1-4H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p+1/t15-/m0/s1

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InChIKey

InChI 1.03ILGXNMPRCMTAOK-HNNXBMFYSA-O

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SYSTEMATIC NAME

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

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PDB entries

Showing all 6 items

PDB-2ez9:
Pyruvate oxidase variant F479W in complex with reaction intermediate analogue 2-phosphonolactyl-thiamin diphosphate

PDB-2g25:
E. Coli Pyruvate Dehydrogenase Phosphonolactylthiamin Diphosphate Complex

PDB-2g28:
E. Coli Pyruvate Dehydrogenase H407A variant Phosphonolactylthiamin Diphosphate Complex

PDB-2qtc:
E. coli Pyruvate dehydrogenase E1 component E401K mutant with phosphonolactylthiamin diphosphate

PDB-6ouv:
1-deoxy-D-xylulose 5-phosphate synthase (DXPS) from Deinococcus radiodurans with methylacetylphosphonate (MAP) bound

PDB-8beo:
Crystal structure of E. coli glyoxylate carboligase mutant I393A with MAP

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