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- ChemComp-V3J: (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: V3J
NameName: (4,7-dihydro-2H-1lambda~4~,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone

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Chemical information

Composition
Formula: C11H11N3O2S / Number of atoms: 28 / Formula weight: 249.289 / Formal charge: 0
Others

5r5o

Type: non-polymer / PDB classification: HETAIN / Three letter code: V3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R5O
History
Create componentJun 19, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / 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 12.01C3N(C(c2ccc1c(nns1)c2)=O)CCOC3
CACTVS 3.385O=C(N1CCOCC1)c2ccc3snnc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCOCC3)nns2

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCOCC1)c2ccc3snnc3c2
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=O)N3CCOCC3)nns2

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InChI

InChI 1.03InChI=1S/C11H11N3O2S/c15-11(14-3-5-16-6-4-14)8-1-2-10-9(7-8)12-13-17-10/h1-2,7H,3-6H2

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InChIKey

InChI 1.03NDUBYKRNILHJSF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,2,3-benzothiadiazol-5-yl)(morpholin-4-yl)methanone
OpenEye OEToolkits 2.0.71,2,3-benzothiadiazol-5-yl(morpholin-4-yl)methanone

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PDB entries

Showing all 1 items

PDB-5r5o:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14027a

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