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- ChemComp-FJF: 5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)o... -

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Basic information

EntryDatabase: PDB chemical components / ID: FJF
NameName: 5-[(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C9H12N2O6 / Number of atoms: 29 / Formula weight: 244.201 / Formal charge: 0
Others

7c1y

Type: non-polymer / PDB classification: HETAIN / Three letter code: FJF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C1Y
History
Create componentMay 20, 2020
Initial releaseNov 18, 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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C2=CNC(=O)NC2=O
OpenEye OEToolkits 2.0.7C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

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InChI

InChI 1.03InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1

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InChIKey

InChI 1.03PTJWIQPHWPFNBW-GBNDHIKLSA-N

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PDB entries

Showing all 6 items

PDB-7c1y:
Pseudouridine and ADP bound structure of Pseudouridine kinase (PUKI) from Arabidopsis thaliana

PDB-7vsk:
Crystal structure of E.coli pseudouridine kinase PsuK complexed with pseudouridine.

PDB-7vtg:
Pseudouridine bound structure of Pseudouridine kinase (PUKI) S30A mutant from Escherichia coli strain B

PDB-7vva:
Pseudouridine bound structure of Pseudouridine kinase (PUKI) from Escherichia coli strain B

PDB-9m7m:
Crystal structure of human pseudouridine 5'-monophosphate phosphatase (hHDHD1A) complexed with pseudouridine

PDB-9o4v:
RNase A in complex with Pseudouridine Vanadate and decavanadates

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