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- ChemComp-Q6D: (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6D
NameName: (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide

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Chemical information

Composition
Formula: C15H14N2O4S2 / Number of atoms: 37 / Formula weight: 350.413 / Formal charge: 0
Others

6ufd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UFD
History
Create componentSep 24, 2019
Initial releaseAug 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c1csc(c1)[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O
CACTVS 3.385CC(=O)C(=Cc1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(=O)C(=Cc1cccs1)C(=O)Nc2ccc(cc2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7CC(=O)/C(=C/c1cccs1)/C(=O)Nc2ccc(cc2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H14N2O4S2/c1-10(18)14(9-12-3-2-8-22-12)15(19)17-11-4-6-13(7-5-11)23(16,20)21/h2-9H,1H3,(H,17,19)(H2,16,20,21)/b14-9-

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InChIKey

InChI 1.03YMJYNNBBJGHAJE-ZROIWOOFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide
OpenEye OEToolkits 2.0.7(2~{Z})-3-oxidanylidene-~{N}-(4-sulfamoylphenyl)-2-(thiophen-2-ylmethylidene)butanamide

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PDB entries

Showing all 1 items

PDB-6ufd:
Carbonic anhydrase 2 with inhibitor (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide (11g/D7)

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