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- ChemComp-XGS: 1lambda~6~,2-thiazetidine-1,1-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: XGS
NameName: 1lambda~6~,2-thiazetidine-1,1-dione

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Chemical information

Composition
Formula: C2H5NO2S / Number of atoms: 11 / Formula weight: 107.132 / Formal charge: 0
Others

5s7r

Type: non-polymer / PDB classification: HETAIN / Three letter code: XGS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5S7R
History
Create componentDec 16, 2020
Initial releaseJun 23, 2021
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=S1(NCC1)=O
CACTVS 3.385O=[S]1(=O)CCN1
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)N1

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SMILES CANONICAL

CACTVS 3.385O=[S]1(=O)CCN1
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)N1

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InChI

InChI 1.03InChI=1S/C2H5NO2S/c4-6(5)2-1-3-6/h3H,1-2H2

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InChIKey

InChI 1.03GNPXXOFTVXIOLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011lambda~6~,2-thiazetidine-1,1-dione
OpenEye OEToolkits 2.0.71,2-thiazetidine 1,1-dioxide

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PDB entries

Showing all 1 items

PDB-5s7r:
XChem group deposition -- Crystal Structure of human ACVR1 in complex with FM010918a

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