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- ChemComp-KPS: pseudouridine 5'-phosphate, linear -

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Basic information

EntryDatabase: PDB chemical components / ID: KPS
NameName: pseudouridine 5'-phosphate, linear
Synonyms: 1-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol

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Chemical information

Composition
Formula: C9H15N2O9P / Number of atoms: 36 / Formula weight: 326.197 / Formal charge: 0
Others

4gil

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KPS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GIL
History
Create componentAug 16, 2012
Modify nameSep 12, 2012
Initial releaseOct 26, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C1C(=CNC(=O)N1)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)CC1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)CC(C(C(COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)CC1=CNC(=O)NC1=O
OpenEye OEToolkits 1.7.6C1=C(C(=O)NC(=O)N1)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C9H15N2O9P/c12-5(1-4-2-10-9(16)11-8(4)15)7(14)6(13)3-20-21(17,18)19/h2,5-7,12-14H,1,3H2,(H2,17,18,19)(H2,10,11,15,16)/t5-,6+,7-/m0/s1

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InChIKey

InChI 1.03GIMVKTFECLUQAU-XVMARJQXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol
OpenEye OEToolkits 1.7.6[(2R,3S,4S)-5-[2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4gil:
Crystal Structure of Pseudouridine Monophosphate Glycosidase/Linear Pseudouridine 5'-Phosphate Adduct

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