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- ChemComp-O5K: 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea -

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Basic information

EntryDatabase: PDB chemical components / ID: O5K
NameName: 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea

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Chemical information

Composition
Formula: C16H19FN4O3S / Number of atoms: 44 / Formula weight: 366.41 / Formal charge: 0
Others

6xzs

Type: non-polymer / PDB classification: HETAIN / Three letter code: O5K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XZS
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(F)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N)F

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N)F

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InChI

InChI 1.03InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)

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InChIKey

InChI 1.03SFIBCLIKHLLFJP-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

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

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