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- ChemComp-8EL: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8EL
NameName: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C12H20N4O7P2S / Number of atoms: 46 / Formula weight: 426.322 / Formal charge: 0
Others

5xsa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XSA
History
Create componentJun 20, 2017
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / PubChem / 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(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CN2CSC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5H,3-4,6-7H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)

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InChIKey

InChI 1.03FCUXBJDJFWOWMD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

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PDB entries

Showing all 6 items

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

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

PDB-5xu2:
Crystal Structure of Transketolase in complex with TPP_III and fructose-6-phosphate from Pichia Stipitis

PDB-6yak:
Split gene transketolase, active alpha2beta2 heterotetramer

PDB-8ci0:
Maize Transketolase in complex with TPP and hydrolyzed (+)-Cornexistin

PDB-8i0k:
Cryo-electron microscopic structure of the 2-oxoglutarate dehydrogenase(E1) with TCAIM complex

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