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- ChemComp-O55: 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfa... -

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Basic information

EntryDatabase: PDB chemical components / ID: O55
NameName: 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

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Chemical information

Composition
Formula: C16H19BrN4O4S / Number of atoms: 45 / Formula weight: 443.315 / Formal charge: 0
Others

6xzo

Type: non-polymer / PDB classification: HETAIN / Three letter code: O55 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XZO
History
Create componentFeb 5, 2020
Initial releaseSep 23, 2020
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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(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)NCCNCc2ccc(cc2O)Br)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23)

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InChIKey

InChI 1.03VTRVGGSRBCQHQF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6xzo:
Crystal structure of human carbonic anhydrase I in complex with 4-(3-(2-((4-bromo-2-hydroxybenzyl)amino)ethyl)ureido) benzenesulfonamide

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