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- ChemComp-3BS: 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BS
NameName: 3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide
Synonyms: (4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl

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Chemical information

Composition
Formula: C16H25ClN4O3S2 / Number of atoms: 51 / Formula weight: 420.978 / Formal charge: 0
Others

3eft

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EFT
History
Create componentSep 12, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04O=S(=O)(N)c1ccc(c(Cl)c1)NC(=S)NC2CC(N(O)C(C)(C)C2)(C)C
CACTVS 3.341CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CC(CC(C)(C)N1O)NC(=S)Nc2ccc(cc2Cl)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1O)(C)C)NC(=S)Nc2ccc(cc2Cl)S(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C16H25ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10,22H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)

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InChIKey

InChI 1.03WDEYGBCTTZKGRI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.03-(2-chloro-4-sulfamoyl-phenyl)-1-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)thiourea

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PDB entries

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PDB-3eft:
Crystal structure of the complex between Carbonic Anhydrase II and a spin-labeled sulfonamide incorporating TEMPO moiety

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