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- ChemComp-3RS: (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RS
NameName: (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide

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Chemical information

Composition
Formula: C27H33N3O2 / Number of atoms: 65 / Formula weight: 431.57 / Formal charge: 0
Others

3rsv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RSV
History
Create componentMay 4, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2C)ccc4nc3N
CACTVS 3.370C[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[CH]4CCOC(C)(C)C4
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O)NC4CCOC(C4)(C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)N[C@@H]4CCOC(C)(C)C4
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)C[C@@H](C)C(=O)N[C@@H]4CCOC(C4)(C)C

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InChI

InChI 1.03InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1

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InChIKey

InChI 1.03QMSHBBGXSXAGOO-XMSQKQJNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide
OpenEye OEToolkits 1.7.2(2R)-3-[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-3rsv:
Structure of Bace-1 (Beta-Secretase) in complex with (R)-3-(2-amino-6-o-tolylquinolin-3-yl)-N-((R)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-methylpropanamide

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