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- ChemComp-7VZ: methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 7VZ
NameName: methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate

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Chemical information

Composition
Formula: C14H18ClNO4S2 / Number of atoms: 40 / Formula weight: 363.88 / Formal charge: 0
Others

0588

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7VZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 0588
History
Create componentSep 9, 2021
Initial releaseJan 12, 2022
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

CACTVS 3.385COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1Cl)SC2CCCCC2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)

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InChIKey

InChI 1.03QYEZJVLETJURBN-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7pom:
Three dimensional structure of human carbonic anhydrase IX in complex with sulfonamide

PDB-7pp9:
Three dimensional structure of human carbonic anhydrase XII in complex with sulfonamide

PDB-7q0c:
Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate

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