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- ChemComp-DT9: (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: DT9
NameName: (1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

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Chemical information

Composition
Formula: C12H18N2O4S / Number of atoms: 37 / Formula weight: 286.347 / Formal charge: 0
Others

3po6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DT9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PO6
History
Create componentDec 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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=S(=O)(N)N2C(c1c(cc(OC)c(OC)c1)CC2)C
CACTVS 3.370COc1cc2CCN([CH](C)c2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0CC1c2cc(c(cc2CCN1S(=O)(=O)N)OC)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc2CCN([C@@H](C)c2cc1OC)[S](N)(=O)=O
OpenEye OEToolkits 1.7.0C[C@H]1c2cc(c(cc2CC[N@]1S(=O)(=O)N)OC)OC

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InChI

InChI 1.03InChI=1S/C12H18N2O4S/c1-8-10-7-12(18-3)11(17-2)6-9(10)4-5-14(8)19(13,15)16/h6-8H,4-5H2,1-3H3,(H2,13,15,16)/t8-/m0/s1

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InChIKey

InChI 1.03GUJQIHRSATWPQA-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide
OpenEye OEToolkits 1.7.0(1S,2R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-3po6:
Crystal structure of human carbonic anhydrase II with 6,7-Dimethoxy-1-methyl-3,4-dihydroisoquinoline-2(1H)-sulfonamide

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