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- ChemComp-4QH: 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QH
NameName: 3,4-dimethoxy-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: C24H25N3O7S / Number of atoms: 60 / Formula weight: 499.536 / Formal charge: 0
Others

4zql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZQL
History
Create componentMay 11, 2015
Initial releaseJun 17, 2015
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

ACDLabs 12.01COc1cc(ccc1OC)S(=O)(Nc3cc2c(N(C(N2C)=O)C)cc3Oc4ccc(OC)cc4)=O
CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(c4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)cc1
OpenEye OEToolkits 1.9.2CN1c2cc(c(cc2N(C1=O)C)Oc3ccc(cc3)OC)NS(=O)(=O)c4ccc(c(c4)OC)OC

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InChI

InChI 1.03InChI=1S/C24H25N3O7S/c1-26-19-13-18(25-35(29,30)17-10-11-21(32-4)23(12-17)33-5)22(14-20(19)27(2)24(26)28)34-16-8-6-15(31-3)7-9-16/h6-14,25H,1-5H3

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InChIKey

InChI 1.03KNVIUMWNYXDULF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide
OpenEye OEToolkits 1.9.23,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4zql:
Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor

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