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- ChemComp-GZH: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: GZH
NameName: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea

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Chemical information

Composition
Formula: C16H15ClF3N3O3S / Number of atoms: 42 / Formula weight: 421.822 / Formal charge: 0
Others

6i0l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GZH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I0L
History
Create componentOct 26, 2018
Initial releaseNov 20, 2019
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 3.385N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(c2)C(F)(F)F)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNC(=O)Nc2ccc(c(c2)C(F)(F)F)Cl)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C16H15ClF3N3O3S/c17-14-6-3-11(9-13(14)16(18,19)20)23-15(24)22-8-7-10-1-4-12(5-2-10)27(21,25)26/h1-6,9H,7-8H2,(H2,21,25,26)(H2,22,23,24)

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InChIKey

InChI 1.03FBVAPDWPSNARKD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6i0l:
Crystal structure of human carbonic anhydrase I in complex with the 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea inhibitor

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