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- ChemComp-SZG: ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SZG
NameName: ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide

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Chemical information

Composition
Formula: C20H13ClF4N2O4S / Number of atoms: 45 / Formula weight: 488.84 / Formal charge: 0
Others

6w57

Type: non-polymer / PDB classification: HETAIN / Three letter code: SZG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W57
History
Create componentMar 13, 2020
Initial releaseApr 7, 2021
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 3.385FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(F)cc(F)c3)c2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(F)cc(F)c3)c2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)F

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InChI

InChI 1.03InChI=1S/C20H13ClF4N2O4S/c21-17-6-5-16(10-18(17)26-19(28)11-7-12(22)9-13(23)8-11)32(29,30)27-14-1-3-15(4-2-14)31-20(24)25/h1-10,20,27H,(H,26,28)

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InChIKey

InChI 1.03NAGQOJQGBKEXGZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6w57:
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC069)

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