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- ChemComp-O8B: 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8B
NameName: 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide

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Chemical information

Composition
Formula: C22H20N4O2 / Number of atoms: 48 / Formula weight: 372.42 / Formal charge: 0
Others

3q3s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O8B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q3S
History
Create componentJan 6, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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=C(Nc1ccc2nn(nc2c1)c3ccc(cc3)C)COc4ccccc4C
CACTVS 3.370Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4ccccc4C

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)COc4ccccc4C

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InChI

InChI 1.03InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)

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InChIKey

InChI 1.03LKAZLKLHUAIYCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide
OpenEye OEToolkits 1.7.02-(2-methylphenoxy)-N-[2-(4-methylphenyl)benzotriazol-5-yl]ethanamide

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PDB entries

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PDB-3q3s:
EthR from Mycobacterium tuberculosis in complex with compound BDM5683

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