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- ChemComp-T5X: 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: T5X
NameName: 2-C-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thia
Synonyms: D-XYLULOSE-5-PHOSPHATE THIAMIN DIPHOSPHATE ADDUCT

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Chemical information

Composition
Formula: C17H30N4O15P3S / Number of atoms: 70 / Formula weight: 655.424 / Formal charge: 1
Others

2r8o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T5X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2R8O
History
Create componentOct 25, 2007
Modify aromatic flagJun 4, 2011
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)OCC(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)CO[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CO)(C(C(COP(=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)CO[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@](CO)([C@H]([C@@H](COP(=O)(O)O)O)O)O)CCO[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C17H29N4O15P3S/c1-9-13(3-4-34-39(32,33)36-38(29,30)31)40-16(21(9)6-11-5-19-10(2)20-15(11)18)17(25,8-22)14(24)12(23)7-35-37(26,27)28/h5,12,14,22-25H,3-4,6-8H2,1-2H3,(H6-,18,19,20,26,27,28,29,30,31,32,33)/p+1/t12-,14+,17+/m1/s1

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InChIKey

InChI 1.03CRLXIEJPMQNLRP-IFIJOSMWSA-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}-5-O-phosphono-D-xylitol
OpenEye OEToolkits 1.5.02-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-[(2S,3S,4R)-1,2,3,4-tetrahydroxy-5-phosphonooxy-pentan-2-yl]-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2r8o:
Transketolase from E. coli in complex with substrate D-xylulose-5-phosphate

PDB-5xqk:
Crystal Structure of Transketolase in complex with xylulose-5-phosphate from Pichia Stipitis

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