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- ChemComp-O3D: 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: O3D
NameName: 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

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Chemical information

Composition
Formula: C9H13NO3S / Number of atoms: 27 / Formula weight: 215.269 / Formal charge: 0
Others

5qsu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QSU
History
Create componentJun 6, 2019
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / 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 12.01N1(CCS(CC1)(=O)=O)Cc2ccco2
CACTVS 3.385O=[S]1(=O)CCN(CC1)Cc2occc2
OpenEye OEToolkits 2.0.6c1cc(oc1)CN2CCS(=O)(=O)CC2

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)CCN(CC1)Cc2occc2
OpenEye OEToolkits 2.0.6c1cc(oc1)CN2CCS(=O)(=O)CC2

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InChI

InChI 1.03InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2

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InChIKey

InChI 1.03AEOGPIJVSQTAII-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
OpenEye OEToolkits 2.0.64-(furan-2-ylmethyl)-1,4-thiazinane 1,1-dioxide

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PDB entries

Showing all 5 items

PDB-5qsu:
PanDDA analysis group deposition -- Crystal Structure of human STAG1 in complex with Z2856434926

PDB-5rwi:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434926

PDB-7b60:
Crystal structure of MurE from E.coli in complex with Z1269139261

PDB-7b9u:
Notum Fragment 609

PDB-8pl9:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 10.

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