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- ChemComp-8DI: N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 8DI
NameName: N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)-2-fluorobenzene-1-sulfonamide
Synonyms: N-(2-cyclobutyl-1H-benzimidazol-5-yl)-2-fluoranyl-benzenesulfonamide

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Chemical information

Composition
Formula: C17H16FN3O2S / Number of atoms: 40 / Formula weight: 345.391 / Formal charge: 0
Others

7pvu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8DI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PVU
History
Create componentOct 12, 2021
Modify synonymsOct 22, 2021
Modify descriptorAug 22, 2022
Initial releaseMay 17, 2023
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 3.385Fc1ccccc1[S](=O)(=O)Nc2ccc3[nH]c(nc3c2)C4CCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)F)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4

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SMILES CANONICAL

CACTVS 3.385Fc1ccccc1[S](=O)(=O)Nc2ccc3[nH]c(nc3c2)C4CCC4
OpenEye OEToolkits 2.0.7c1ccc(c(c1)F)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4

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InChI

InChI 1.06InChI=1S/C17H16FN3O2S/c18-13-6-1-2-7-16(13)24(22,23)21-12-8-9-14-15(10-12)20-17(19-14)11-4-3-5-11/h1-2,6-11,21H,3-5H2,(H,19,20)

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InChIKey

InChI 1.06RNCGESUAFOAOBJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pvu:
Crystal structure of p38alpha C162S in complex with CAS2094511-69-8, P 1 21 1

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