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- ChemComp-4A8: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4A8
NameName: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide

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Chemical information

Composition
Formula: C16H17N3O4S / Number of atoms: 41 / Formula weight: 347.389 / Formal charge: 0
Others

4yat

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4A8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YAT
History
Create componentFeb 19, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)Nc2ccc3c(c2)N(C(=O)N3C)C
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
OpenEye OEToolkits 1.9.2CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc3N(C)C(=O)N(C)c3c2
OpenEye OEToolkits 1.9.2CN1c2ccc(cc2N(C1=O)C)NS(=O)(=O)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C16H17N3O4S/c1-18-14-9-4-11(10-15(14)19(2)16(18)20)17-24(21,22)13-7-5-12(23-3)6-8-13/h4-10,17H,1-3H3

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InChIKey

InChI 1.03CXVPOMVKVCGHLI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-4-methoxybenzenesulfonamide
OpenEye OEToolkits 1.9.2N-(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)-4-methoxy-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4yat:
Crystal structure of TRIM24 PHD-bromodomain complexed with N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-4-methoxybenzene-1-sulfonamide (5b)

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