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- ChemComp-834: N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 834
NameName: N-[2-(2-chlorophenyl)-4-methyl-5-(1-methylethyl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Synonyms: N-(2-(2-chlorophenyl)-5-isopropyl-4-methyl-1H-imidazol-1-yl)-5-methyl-2,3-dihyrobenzo[b][1,4]dioxine-6-carboxamide

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Chemical information

Composition
Formula: C23H24ClN3O3 / Number of atoms: 54 / Formula weight: 425.908 / Formal charge: 0
Others

3ixp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 834 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IXP
History
Create componentSep 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 11.02Clc1ccccc1c2nc(c(n2NC(=O)c4ccc3OCCOc3c4C)C(C)C)C
CACTVS 3.352CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl
OpenEye OEToolkits 1.7.0Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C

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SMILES CANONICAL

CACTVS 3.352CC(C)c1n(NC(=O)c2ccc3OCCOc3c2C)c(nc1C)c4ccccc4Cl
OpenEye OEToolkits 1.7.0Cc1c(ccc2c1OCCO2)C(=O)Nn3c(c(nc3c4ccccc4Cl)C)C(C)C

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InChI

InChI 1.03InChI=1S/C23H24ClN3O3/c1-13(2)20-15(4)25-22(17-7-5-6-8-18(17)24)27(20)26-23(28)16-9-10-19-21(14(16)3)30-12-11-29-19/h5-10,13H,11-12H2,1-4H3,(H,26,28)

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InChIKey

InChI 1.03XLNQTHXOKGRTAL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N-[2-(2-chlorophenyl)-4-methyl-5-(propan-2-yl)-1H-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
OpenEye OEToolkits 1.6.1N-[2-(2-chlorophenyl)-4-methyl-5-propan-2-yl-imidazol-1-yl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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PDB entries

Showing all 2 items

PDB-3ixp:
Crystal structure of the ecdysone receptor bound to BYI08346

PDB-7bju:
Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to the synthetic agonist BYI08346

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