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- ChemComp-K0D: [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: K0D
NameName: [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone

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Chemical information

Composition
Formula: C9H13N3O2S / Number of atoms: 28 / Formula weight: 227.283 / Formal charge: 0
Others

5qj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QJ9
History
Create componentOct 25, 2018
Other modificationNov 12, 2018
Initial releaseDec 19, 2018
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 12.01n2cc(C(N1C(C)COC(C)C1)=O)ns2
CACTVS 3.385C[CH]1CN([CH](C)CO1)C(=O)c2cnsn2
OpenEye OEToolkits 2.0.6CC1CN(C(CO1)C)C(=O)c2cnsn2

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN([C@@H](C)CO1)C(=O)c2cnsn2
OpenEye OEToolkits 2.0.6C[C@@H]1CN([C@H](CO1)C)C(=O)c2cnsn2

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InChI

InChI 1.03InChI=1S/C9H13N3O2S/c1-6-5-14-7(2)4-12(6)9(13)8-3-10-15-11-8/h3,6-7H,4-5H2,1-2H3/t6-,7+/m0/s1

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InChIKey

InChI 1.03IKMQGCCZPWFVJE-NKWVEPMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
OpenEye OEToolkits 2.0.6[(2~{R},5~{S})-2,5-dimethylmorpholin-4-yl]-(1,2,5-thiadiazol-3-yl)methanone

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PDB entries

Showing all 4 items

PDB-5qj9:
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z768399682

PDB-5sbz:
CD44 PanDDA analysis group deposition -- The hyaluronan-binding domain of CD44 in complex with Z768399682

PDB-5snc:
PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z768399682

PDB-7h7k:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z768399682 (CHIKV_MacB-x0858)

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