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- ChemComp-4BK: N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4BK
NameName: N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide

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Chemical information

Composition
Formula: C24H29N5O5S / Number of atoms: 64 / Formula weight: 499.583 / Formal charge: 0
Others

4ybs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4BK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YBS
History
Create componentFeb 25, 2015
Initial releaseJun 24, 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 12.01O=S(=O)(c1nc(n(c1)C)C)Nc3cc4c(cc3Oc2cccc(OCC(C)C)c2)N(C(=O)N4C)C
CACTVS 3.385CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
OpenEye OEToolkits 1.9.2Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)c1
OpenEye OEToolkits 1.9.2Cc1nc(cn1C)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC(C)C)N(C(=O)N3C)C

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InChI

InChI 1.03InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3

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InChIKey

InChI 1.03QYVGOEVQCUQELI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 1.9.2N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxidanylidene-benzimidazol-5-yl]-1,2-dimethyl-imidazole-4-sulfonamide

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PDB entries

Showing all 1 items

PDB-4ybs:
Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide (7g)

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