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- ChemComp-SKF: 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: SKF
NameName: 1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide

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Chemical information

Composition
Formula: C9H12N2O2S / Number of atoms: 26 / Formula weight: 212.269 / Formal charge: 0
Others

1hnn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SKF / Model coordinates PDB-ID: 1HNN
History
Create componentJan 8, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / HMDB / 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 10.04O=S(=O)(c1ccc2c(c1)CNCC2)N
CACTVS 3.341N[S](=O)(=O)c1ccc2CCNCc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)CNCC2

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SMILES CANONICAL

CACTVS 3.341N[S](=O)(=O)c1ccc2CCNCc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N)CNCC2

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InChI

InChI 1.03InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

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InChIKey

InChI 1.03UGLLZXSYRBMNOS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041,2,3,4-tetrahydroisoquinoline-7-sulfonamide
OpenEye OEToolkits 1.5.01,2,3,4-tetrahydroisoquinoline-7-sulfonamide

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PDB entries

Showing all 1 items

PDB-1hnn:
CRYSTAL STRUCTURE OF HUMAN PNMT COMPLEXED WITH SK&F 29661 AND ADOHCY(SAH)

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