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- ChemComp-MT8: (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]... -

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Basic information

EntryDatabase: PDB chemical components / ID: MT8
NameName: (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

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Chemical information

Composition
Formula: C13H15NO2 / Number of atoms: 31 / Formula weight: 217.264 / Formal charge: 0
Others

3zlw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MT8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZLW
History
Create componentFeb 5, 2013
Initial releaseMay 22, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C3N2c1c(cccc1C(O)(CC2)C)CC3
CACTVS 3.370C[C]1(O)CCN2C(=O)CCc3cccc1c23
OpenEye OEToolkits 1.7.6CC1(CCN2c3c1cccc3CCC2=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@]1(O)CCN2C(=O)CCc3cccc1c23
OpenEye OEToolkits 1.7.6C[C@]1(CCN2c3c1cccc3CCC2=O)O

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InChI

InChI 1.03InChI=1S/C13H15NO2/c1-13(16)7-8-14-11(15)6-5-9-3-2-4-10(13)12(9)14/h2-4,16H,5-8H2,1H3/t13-/m1/s1

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InChIKey

InChI 1.03FHMNDLFMEHZYLO-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

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PDB entries

Showing all 1 items

PDB-3zlw:
Crystal structure of MEK1 in complex with fragment 3

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