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- ChemComp-8F3: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8F3
NameName: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

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Chemical information

Composition
Formula: C22H20N2O5S / Number of atoms: 50 / Formula weight: 424.47 / Formal charge: 0
Others

5n0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8F3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5N0E
History
Create componentFeb 2, 2017
Initial releaseMay 10, 2017
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 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@H]2c3cc(c(cc3CCN2C(=O)c4ccc(cc4)S(=O)(=O)N)O)O

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InChI

InChI 1.03InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m0/s1

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InChIKey

InChI 1.03UBKCMPKCMMEDIG-NRFANRHFSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-5n0e:
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.

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