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- ChemComp-MYT: METYRAPONE -

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Basic information

EntryDatabase: PDB chemical components / ID: MYT
NameName: metyrapone

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Chemical information

Composition
Formula: C14H14N2O / Number of atoms: 31 / Formula weight: 226.274 / Formal charge: 0
Others

1phg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MYT / Model coordinates PDB-ID: 1PHG
History
Create componentJul 8, 1999
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 10.04O=C(c1cccnc1)C(c2cccnc2)(C)C
CACTVS 3.341CC(C)(c1cccnc1)C(=O)c2cccnc2
OpenEye OEToolkits 1.5.0CC(C)(c1cccnc1)C(=O)c2cccnc2

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SMILES CANONICAL

CACTVS 3.341CC(C)(c1cccnc1)C(=O)c2cccnc2
OpenEye OEToolkits 1.5.0CC(C)(c1cccnc1)C(=O)c2cccnc2

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InChI

InChI 1.03InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3

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InChIKey

InChI 1.03FJLBFSROUSIWMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-methyl-1,2-dipyridin-3-ylpropan-1-one
OpenEye OEToolkits 1.5.02-methyl-1,2-dipyridin-3-yl-propan-1-one

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PDB entries

Showing all 5 items

PDB-1phg:
CRYSTAL STRUCTURES OF METYRAPONE-AND PHENYLIMIDAZOLE-INHIBITED COMPLEXES OF CYTOCHROME P450-CAM

PDB-1w0g:
Crystal structure of human cytochrome P450 3A4

PDB-4zf8:
Cytochrome P450 pentamutant from BM3 with bound Metyrapone

PDB-6ma6:
Human CYP3A4 bound to an inhibitor metyrapone

PDB-7e7f:
Human CYP11B1 mutant in complex with metyrapone

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