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- ChemComp-K4H: 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: K4H
NameName: 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

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Chemical information

Composition
Formula: C19H23N3O3S / Number of atoms: 49 / Formula weight: 373.469 / Formal charge: 0
Others

6rhj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RHJ
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)N2CCCN(CC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)

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InChIKey

InChI 1.03MMCUYRALLKKMDB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rhj:
Crystal structure of human carbonic anhydrase isozyme II with 4-(4-benzyl-1,4-diazepane-1-carbonyl)benzenesulfonamide

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