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- ChemComp-EUM: ~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: EUM
NameName: ~{N}-(2-aminophenyl)-4-[[2-oxidanylidene-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzamide
Synonyms: N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide

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Chemical information

Composition
Formula: C22H23N5O4S / Number of atoms: 55 / Formula weight: 453.514 / Formal charge: 0
Others

7qse

Type: non-polymer / PDB classification: HETAIN / Three letter code: EUM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QSE
History
Create componentJan 17, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 25, 2023
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 3.385Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCc3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccccc1NC(=O)c2ccc(NCC(=O)NCc3ccc(cc3)[S](N)(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)N)NC(=O)c2ccc(cc2)NCC(=O)NCc3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.06InChI=1S/C22H23N5O4S/c23-19-3-1-2-4-20(19)27-22(29)16-7-9-17(10-8-16)25-14-21(28)26-13-15-5-11-18(12-6-15)32(24,30)31/h1-12,25H,13-14,23H2,(H,26,28)(H,27,29)(H2,24,30,31)

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InChIKey

InChI 1.06KRLAWRCHRJIBIQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7qse:
human Carbonic Anhydrase II in complex with N-(2-aminophenyl)-4-((2-oxo-2-((4-sulfamoylbenzyl)amino)ethyl)amino)benzamide

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