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- ChemComp-WBY: 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: WBY
NameName: 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione

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Chemical information

Composition
Formula: C6H5N3O3S / Number of atoms: 18 / Formula weight: 199.187 / Formal charge: 0
Others

7ke2

Type: non-polymer / PDB classification: HETAIN / Three letter code: WBY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KE2
History
Create componentOct 12, 2020
Initial releaseJul 14, 2021
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / PubChem / SureChEMBL / 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 12.01Cc2nc1c(C(N(C(N1)=O)O)=O)s2
CACTVS 3.385Cc1sc2C(=O)N(O)C(=O)Nc2n1
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)C(=O)N(C(=O)N2)O

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SMILES CANONICAL

CACTVS 3.385Cc1sc2C(=O)N(O)C(=O)Nc2n1
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)C(=O)N(C(=O)N2)O

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InChI

InChI 1.03InChI=1S/C6H5N3O3S/c1-2-7-4-3(13-2)5(10)9(12)6(11)8-4/h12H,1H3,(H,8,11)

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InChIKey

InChI 1.03MYPICMPDMGFOBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
OpenEye OEToolkits 2.0.72-methyl-6-oxidanyl-4~{H}-[1,3]thiazolo[4,5-d]pyrimidine-5,7-dione

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PDB entries

Showing all 2 items

PDB-7ke2:
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+ and NSC116565

PDB-7kh7:
Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+, NADPH, and NSC116565

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