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- ChemComp-GZE: [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZE
NameName: [4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] sulfamate

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Chemical information

Composition
Formula: C14H11ClF3N3O4S / Number of atoms: 37 / Formula weight: 409.768 / Formal charge: 0
Others

6i0j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I0J
History
Create componentOct 26, 2018
Initial releaseNov 20, 2019
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

CACTVS 3.385N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)OS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)OS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C14H11ClF3N3O4S/c15-12-6-3-9(7-11(12)14(16,17)18)21-13(22)20-8-1-4-10(5-2-8)25-26(19,23)24/h1-7H,(H2,19,23,24)(H2,20,21,22)

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InChIKey

InChI 1.03MPRZOKLPIVROML-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6i0j:
Crystal structure of human carbonic anhydrase I in complex with the 4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl sulfamate inhibitor

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