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- ChemComp-THD: 2-[3-[(4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL]-2-(1,2-DIHYDROXYETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: THD
NameName: 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1,2-dihydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl trihydrogen
Synonyms: ({ALPHA,BETA}-DIHYDROXYETHYL)-THIAMIN DIPHOSPHATE

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Chemical information

Composition
Formula: C14H22N4O9P2S / Number of atoms: 52 / Formula weight: 484.358 / Formal charge: 0
Others

1gpu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: THD / Model coordinates PDB-ID: 1GPU
History
Create componentNov 9, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)OCCC=1S\C(=C(\O)CO)N(C=1C)Cc2cnc(nc2N)C
CACTVS 3.341Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(CN\2C(=C(CCO[P@](O)(=O)O[P](O)(O)=O)SC\2=C(/O)CO)C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCO[P@@](=O)(O)OP(=O)(O)O)C

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InChI

InChI 1.03InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+

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InChIKey

InChI 1.03LXZUEFPJZTWGEL-SDNWHVSQSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2E)-3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydro-1,3-thiazol-5-yl]ethyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.02-[(2E)-3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1,2-dihydroxyethylidene)-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 5 items

PDB-1gpu:
Transketolase complex with reaction intermediate

PDB-3ahe:
Phosphoketolase from Bifidobacterium Breve complexed with dihydroxyethyl thiamine diphosphate

PDB-8wa7:
E.coli transketolase soaked with donor ketose D-fructose

PDB-8wa9:
Human transketolase soaked with donor ketose D-fructose

PDB-8waa:
Human transketolase soaked with donor ketose D-xylulose

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