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- ChemComp-K4B: 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K4B
NameName: 4-[3-(phenylmethyl)imidazolidin-1-yl]carbonylbenzenesulfonamide

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Chemical information

Composition
Formula: C17H19N3O3S / Number of atoms: 43 / Formula weight: 345.416 / Formal charge: 0
Others

6rhk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RHK
History
Create componentApr 22, 2019
Initial releaseMay 13, 2020
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 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCN(C2)C(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(C2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCN(C2)C(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C17H19N3O3S/c18-24(22,23)16-8-6-15(7-9-16)17(21)20-11-10-19(13-20)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H2,18,22,23)

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InChIKey

InChI 1.03ZWNARYKSNTWUOM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rhk:
The crystal structure of human carbonic anhydrase II in complex with 4-(3-benzylimidazolidine-1-carbonyl)benzenesulfonamide

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