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- ChemComp-CJK: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: CJK
NameName: 1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

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Chemical information

Composition
Formula: C15H17N3O4S / Number of atoms: 40 / Formula weight: 335.378 / Formal charge: 0
Others

6f3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CJK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F3B
History
Create componentNov 28, 2017
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C15H17N3O4S/c1-10-2-4-11(5-3-10)9-17-15(20)18-13-8-12(23(16,21)22)6-7-14(13)19/h2-8,19H,9H2,1H3,(H2,16,21,22)(H2,17,18,20)

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InChIKey

InChI 1.03WPPWDFYGZHFOAE-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea

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PDB entries

Showing all 1 items

PDB-6f3b:
Crystal structure of human carbonic anhydrase I in complex with the 1-(2-hydroxy-5-sulfamoylphenyl)-3-[(4-methylphenyl)methyl]urea inhibitor

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