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- ChemComp-SZP: N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SZP
NameName: N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide

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Chemical information

Composition
Formula: C20H12ClF5N2O4S / Number of atoms: 45 / Formula weight: 506.83 / Formal charge: 0
Others

6w53

Type: non-polymer / PDB classification: HETAIN / Three letter code: SZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W53
History
Create componentMar 13, 2020
Initial releaseApr 7, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(cc(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F
CACTVS 3.385Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H12ClF5N2O4S/c21-17-6-5-16(10-18(17)27-19(29)11-7-12(22)9-13(23)8-11)33(30,31)28-14-1-3-15(4-2-14)32-20(24,25)26/h1-10,28H,(H,27,29)

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InChIKey

InChI 1.03HMZYFFHZWUTOLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
OpenEye OEToolkits 2.0.7~{N}-[2-chloranyl-5-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide

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PDB entries

Showing all 1 items

PDB-6w53:
Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC070)

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