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- ChemComp-VGV: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: VGV
NameName: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide

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Chemical information

Composition
Formula: C9H14N4O3S2 / Number of atoms: 32 / Formula weight: 290.362 / Formal charge: 0
Others

7jnz

Type: non-polymer / PDB classification: HETAIN / Three letter code: VGV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JNZ
History
Create componentAug 10, 2020
Initial releaseNov 4, 2020
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

ACDLabs 12.01C2CC(C(=O)Nc1nnc(S(N)(=O)=O)s1)CCC2
CACTVS 3.385N[S](=O)(=O)c1sc(NC(=O)C2CCCCC2)nn1
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(=O)Nc2nnc(s2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1sc(NC(=O)C2CCCCC2)nn1
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(=O)Nc2nnc(s2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C9H14N4O3S2/c10-18(15,16)9-13-12-8(17-9)11-7(14)6-4-2-1-3-5-6/h6H,1-5H2,(H2,10,15,16)(H,11,12,14)

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InChIKey

InChI 1.03JZWSZGVTKNYBGX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
OpenEye OEToolkits 2.0.7~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide

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PDB entries

Showing all 3 items

PDB-7jnz:
Carbonic Anhydrase II Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide

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

PDB-8dqf:
Crystal structure of Neisseria gonorrhoeae carbonic anhydrase with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide

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