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- ChemComp-HWG: N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODI... -

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Basic information

EntryDatabase: PDB chemical components / ID: HWG
NameName: N-(tert-butyl)-3,5-dimethyl-N'-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]benzohydrazide
Synonyms: 3,5-DIMETHYL-BENZOIC ACID N-TERT-BUTYL-N'-(5-METHYL-2,3-DIHYDRO-BENZO[1,4]DIOXINE-6-CARBONYL)-HYDRAZIDE; BYI6830

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Chemical information

Composition
Formula: C23H28N2O4 / Number of atoms: 57 / Formula weight: 396.479 / Formal charge: 0
Others

1r20

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HWG / Model coordinates PDB-ID: 1R20
History
Create componentNov 5, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
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 10.04O=C(c1cc(cc(c1)C)C)N(NC(=O)c3ccc2OCCOc2c3C)C(C)(C)C
CACTVS 3.341Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C

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SMILES CANONICAL

CACTVS 3.341Cc1cc(C)cc(c1)C(=O)N(NC(=O)c2ccc3OCCOc3c2C)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2ccc3c(c2C)OCCO3)C

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InChI

InChI 1.03InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)

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InChIKey

InChI 1.03JGJACZABNQGPMT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N'-tert-butyl-N'-[(3,5-dimethylphenyl)carbonyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
OpenEye OEToolkits 1.5.0N'-tert-butyl-N'-(3,5-dimethylphenyl)carbonyl-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

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PDB entries

Showing all 1 items

PDB-1r20:
Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to the synthetic agonist BYI06830

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