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- ChemComp-MWP: 1-benzothiophen-6-amine 1,1-dioxide -

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Basic information

EntryDatabase: PDB chemical components / ID: MWP
NameName: 1-benzothiophen-6-amine 1,1-dioxide / Synonyms: 6-amino-benzothiophene-1,1-dione

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Chemical information

Composition
Formula: C8H7NO2S / Number of atoms: 19 / Formula weight: 181.212 / Formal charge: 0
Others

3vqa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VQA
History
Create componentMar 28, 2012
Initial releaseJan 25, 2013
Modify synonymsJun 5, 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 12.01O=S2(=O)c1cc(ccc1C=C2)N
CACTVS 3.370Nc1ccc2C=C[S](=O)(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1N)S(=O)(=O)C=C2

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SMILES CANONICAL

CACTVS 3.370Nc1ccc2C=C[S](=O)(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1N)S(=O)(=O)C=C2

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InChI

InChI 1.03InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2

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InChIKey

InChI 1.03KRUCRVZSHWOMHC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-benzothiophen-6-amine 1,1-dioxide
OpenEye OEToolkits 1.7.61,1-bis(oxidanylidene)-1-benzothiophen-6-amine

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PDB entries

Showing all 3 items

PDB-3vqa:
HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide

PDB-7hj4:
PanDDA analysis group deposition -- Crystal structure of ABLE in complex with ZINC000000162015

PDB-7hrm:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z445135574

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