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- ChemComp-4AE: N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4AE
NameName: N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide

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Chemical information

Composition
Formula: C22H21N3O5S / Number of atoms: 52 / Formula weight: 439.484 / Formal charge: 0
Others

4yax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4AE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YAX
History
Create componentFeb 19, 2015
Initial releaseJun 24, 2015
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01O=S(=O)(c1ccccc1)Nc3cc4c(cc3Oc2ccc(OC)cc2)N(C(=O)N4C)C
CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccccc4)cc1
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-7-5-4-6-8-17)21(14-20(19)25(2)22(24)26)30-16-11-9-15(29-3)10-12-16/h4-14,23H,1-3H3

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InChIKey

InChI 1.03KQJPZLNOKCNFSE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.2N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4yax:
Crystal structure of TRIM24 PHD-bromodomain complexed with N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]benzenesulfonamide (5g)

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