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- ChemComp-8FL: 2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-o... -

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Basic information

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

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Chemical information

Composition
Formula: C12H20N4O8P2S / Number of atoms: 47 / Formula weight: 442.322 / Formal charge: 0
Others

5xuf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8FL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XUF
History
Create componentJun 27, 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(CN2[CH](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ncc(CN2[C@H](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
OpenEye OEToolkits 2.0.6Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O

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InChI

InChI 1.03InChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1

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InChIKey

InChI 1.03GFCMTWPFATXWRY-GFCCVEGCSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-5xuf:
Crystal Structure of Transketolase in complex with hydroxylated TPP from Pichia Stipitis, crystal I

PDB-5xvt:
Crystal Structure of Transketolase in complex with hydroxylated TPP from Pichia Stipitis, crystal 2

PDB-8vza:
Crystal Structure of 2-Hydroxacyl-CoA Lyase/Synthase ApbHACS from Alphaproteobacteria bacterium in the Complex with THDP, L-Lactyl-CoA, and ADP

PDB-8vzb:
Crystal Structure of 2-Hydroxacyl-CoA Lyase/Synthase ApbHACS from Alphaproteobacteria bacterium in the Complex with THDP, D-Lactyl-CoA, and ADP

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