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- ChemComp-4KD: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4KD
NameName: 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide

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Chemical information

Composition
Formula: C18H20N2O5S / Number of atoms: 46 / Formula weight: 376.427 / Formal charge: 0
Others

4z1n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4KD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Z1N
History
Other modificationMar 27, 2015
Create componentMar 30, 2015
Initial releaseAug 26, 2015
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

CACTVS 3.385COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O
OpenEye OEToolkits 1.9.2COc1cc2c(cc1OC)CN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)

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InChIKey

InChI 1.03BDKQEENATAIJAQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.9.24-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4z1n:
Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV)

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