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- ChemComp-EA3: 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: EA3
NameName: 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

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Chemical information

Composition
Formula: C15H21ClN2O4S2 / Number of atoms: 45 / Formula weight: 392.921 / Formal charge: 0
Others

6r6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R6F
History
Create componentMar 27, 2019
Other modificationMar 27, 2019
Initial releaseDec 18, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
OpenEye OEToolkits 2.0.7c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
OpenEye OEToolkits 2.0.7c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO

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InChI

InChI 1.03InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)

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InChIKey

InChI 1.03PSEDAEWMXCWYRT-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6r6f:
Crystal structure of human carbonic anhydrase isozyme II with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide

PDB-6r6y:
Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide

PDB-8rbp:
Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-5-sulfamoylbenzamide

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