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- ChemComp-8N9: 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(o... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8N9
NameName: 2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Synonyms: (E)-2(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydrothiazol-5-yl)ethyl trihydrogen diphosphate

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Chemical information

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

5xu9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8N9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XU9
History
Create componentAug 9, 2017
Modify nameAug 25, 2017
Initial releaseJun 27, 2018
Modify synonymsMar 13, 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

CACTVS 3.385Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CN\2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC\2=C(O)\CO)C)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCOP(=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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PDB entries

Showing all 1 items

PDB-5xu9:
Crystal Structure of Transketolase in complex with TPP intermediate IX and gauche form erythrose-4-phosphate from Pichia Stipitis

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