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- ChemComp-E6B: ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: E6B
NameName: ~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-4-sulfamoyl-benzamide

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Chemical information

Composition
Formula: C12H14N4O3S / Number of atoms: 34 / Formula weight: 294.33 / Formal charge: 0
Others

6fss
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E6B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FSS
History
Create componentFeb 20, 2018
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / 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)NCCc2c[nH]cn2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCCc2c[nH]cn2
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCc2c[nH]cn2)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H14N4O3S/c13-20(18,19)11-3-1-9(2-4-11)12(17)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H2,13,18,19)

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InChIKey

InChI 1.03ZXCVQCNIEYRZRX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6skt:
Crystal structure of bovine carbonic anhydrase II in complex with a benzenesulfonamide-based ligand (SH0)

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