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- ChemComp-ARZ: (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~... -

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Basic information

EntryDatabase: PDB chemical components / ID: ARZ
NameName: (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
Synonyms: 5-(1-adamantylcarboxamido)-1,3,4-thiadiazole-2-sulfonamide

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Chemical information

Composition
Formula: C13H18N4O3S2 / Number of atoms: 40 / Formula weight: 342.437 / Formal charge: 0
Others

3mhc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ARZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MHC
History
Create componentApr 13, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem_TPharma / 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)(c1nnc(s1)NC(=O)C24CC3CC(C2)CC(C3)C4)N
CACTVS 3.370N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]([CH2]C([CH2]4)C2)C3)nn1
OpenEye OEToolkits 1.7.0C1C2CC3CC1CC(C2)(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1sc(NC(=O)[C]23C[CH]4C[CH]([CH2]C([CH2]4)C2)C3)nn1
OpenEye OEToolkits 1.7.0C1C2CC3CC1CC(C2)(C3)C(=O)Nc4nnc(s4)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13-

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InChIKey

InChI 1.03NBKDQESIWDNDOT-LZFPZTGBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
OpenEye OEToolkits 1.7.0N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide

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PDB entries

Showing all 2 items

PDB-3mhc:
Crystal structure of human cabonic anhydrase II in adduct with an adamantyl analogue of acetazolamide in a novel hydrophobic binding pocket

PDB-7joc:
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantanecarboxamide

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