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- ChemComp-T6F: 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: T6F
NameName: 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
Synonyms: D-FRUCTOSE-6-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT

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Chemical information

Composition
Formula: C18H32N4O16P3S / Number of atoms: 74 / Formula weight: 685.45 / Formal charge: 1
Others

2r8p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T6F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R8P
History
Create componentOct 26, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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)OCC(O)C(O)C(O)C(O)(c1sc(c([n+]1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O)CO
CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CO)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(C(COP(=O)(O)O)O)O)O)O)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341Cc1ncc(C[n+]2c(C)c(CCO[P@](O)(=O)O[P](O)(O)=O)sc2[C@](O)(CO)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H31N4O16P3S/c1-9-13(3-4-36-41(34,35)38-40(31,32)33)42-17(22(9)6-11-5-20-10(2)21-16(11)19)18(27,8-23)15(26)14(25)12(24)7-37-39(28,29)30/h5,12,14-15,23-27H,3-4,6-8H2,1-2H3,(H6-,19,20,21,28,29,30,31,32,33,34,35)/p+1/t12-,14-,15+,18+/m1/s1

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InChIKey

InChI 1.03AJFWOWNNZFXSES-TXPWEPMLSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium-2-yl}-6-O-phosphono-D-glucitol
OpenEye OEToolkits 1.5.02-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(2S,3S,4R,5R)-1,2,3,4,5-pentahydroxy-6-phosphonooxy-hexan-2-yl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-2r8p:
Transketolase from E. coli in complex with substrate D-fructose-6-phosphate

PDB-5xt0:
Crystal Structure of Transketolase in complex with TPP intermediate VIII from Pichia Stipitis

PDB-5xt4:
Crystal Structure of Transketolase in complex with TPP intermediate VIII' from Pichia Stipitis

PDB-6ha3:
Human transketolase variant E160Q in covalent complex with donor ketose D-fructose-6-phosphate

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