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- ChemComp-C0Y: (3-TERT-BUTYL-4-HYDROXYPHENYL)MORPHOLIN-4-YL-METHANONE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C0Y
NameName: (3-tert-butyl-4-hydroxyphenyl)morpholin-4-yl-methanone

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Chemical information

Composition
Formula: C15H21NO3 / Number of atoms: 40 / Formula weight: 263.332 / Formal charge: 0
Others

2xht

Type: non-polymer / PDB classification: HETAIN / Three letter code: C0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XHT
History
Create componentJun 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(c1ccc(O)c(c1)C(C)(C)C)N2CCOCC2
CACTVS 3.352CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2
OpenEye OEToolkits 1.6.1CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2
OpenEye OEToolkits 1.6.1CC(C)(C)c1cc(ccc1O)C(=O)N2CCOCC2

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InChI

InChI 1.03InChI=1S/C15H21NO3/c1-15(2,3)12-10-11(4-5-13(12)17)14(18)16-6-8-19-9-7-16/h4-5,10,17H,6-9H2,1-3H3

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InChIKey

InChI 1.03KPZLYGXXDVGCGM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-tert-butyl-4-(morpholin-4-ylcarbonyl)phenol
OpenEye OEToolkits 1.6.1(3-tert-butyl-4-hydroxy-phenyl)-morpholin-4-yl-methanone

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PDB entries

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PDB-2xht:
Structure of HSP90 with small molecule inhibitor bound

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