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- ChemComp-SEV: 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: SEV
NameName: 3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide

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Chemical information

Composition
Formula: C20H16F2N2O4S / Number of atoms: 45 / Formula weight: 418.414 / Formal charge: 0
Others

6w29

Type: non-polymer / PDB classification: HETAIN / Three letter code: SEV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W29
History
Create componentMar 8, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 3.385COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NS(=O)(=O)c2cccc(c2)NC(=O)c3cc(cc(c3)F)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)NS(=O)(=O)c2cccc(c2)NC(=O)c3cc(cc(c3)F)F

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InChI

InChI 1.03InChI=1S/C20H16F2N2O4S/c1-28-18-7-5-16(6-8-18)24-29(26,27)19-4-2-3-17(12-19)23-20(25)13-9-14(21)11-15(22)10-13/h2-12,24H,1H3,(H,23,25)

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InChIKey

InChI 1.03PHNKXJVGPMJTLZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w29:
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC013)

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