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- ChemComp-84Z: methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 84Z
NameName: methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate

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Chemical information

Composition
Formula: C14H12ClNO6S2 / Number of atoms: 36 / Formula weight: 389.831 / Formal charge: 0
Others

7puv

Type: non-polymer / PDB classification: HETAIN / Three letter code: 84Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PUV
History
Create componentOct 1, 2021
Initial releaseJan 12, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / 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 3.385COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7COC(=O)c1cc(c(cc1S(=O)(=O)c2ccccc2)Cl)S(=O)(=O)N

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InChI

InChI 1.06InChI=1S/C14H12ClNO6S2/c1-22-14(17)10-7-13(24(16,20)21)11(15)8-12(10)23(18,19)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,20,21)

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InChIKey

InChI 1.06IGXGTYUIRLTUTM-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7puv:
Crystal structure of carbonic anhydrase XII with methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate

PDB-7q0d:
Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate

PDB-7q0e:
Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate

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