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- ChemComp-XH5: (5S)-5-methyl-1,3-diazinane-2,4-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: XH5
NameName: (5S)-5-methyl-1,3-diazinane-2,4-dione

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Chemical information

Composition
Formula: C5H8N2O2 / Number of atoms: 17 / Formula weight: 128.129 / Formal charge: 0
Others

8f61

Type: non-polymer / PDB classification: HETAIN / Three letter code: XH5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F61
History
Create componentNov 16, 2022
Initial releaseFeb 1, 2023
External linksUniChem / ChemSpider / HMDB / Nikkaji / 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=C1NC(=O)C(C)CN1
CACTVS 3.385C[CH]1CNC(=O)NC1=O
OpenEye OEToolkits 2.0.7CC1CNC(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CNC(=O)NC1=O
OpenEye OEToolkits 2.0.7C[C@H]1CNC(=O)NC1=O

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InChI

InChI 1.06InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/t3-/m0/s1

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InChIKey

InChI 1.06NBAKTGXDIBVZOO-VKHMYHEASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-5-methyl-1,3-diazinane-2,4-dione
OpenEye OEToolkits 2.0.7(5~{S})-5-methyl-1,3-diazinane-2,4-dione

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PDB entries

Showing all 1 items

PDB-8f61:
Dihydropyrimidine Dehydrogenase (DPD) C671S Mutant Soaked with Dihydrothymine Quasi-Anaerobically

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