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- ChemComp-RTN: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: RTN
NameName: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide

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Chemical information

Composition
Formula: C25H29N3O / Number of atoms: 58 / Formula weight: 387.517 / Formal charge: 0
Others

3rtn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RTN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RTN
History
Create componentMay 5, 2011
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 12.01O=C(NC1CCCCC1)CCc2cc3cc(ccc3nc2N)c4ccccc4C
CACTVS 3.370Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)cc3c2
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NC4CCCCC4

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SMILES CANONICAL

CACTVS 3.370Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)cc3c2
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NC4CCCCC4

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InChI

InChI 1.03InChI=1S/C25H29N3O/c1-17-7-5-6-10-22(17)18-11-13-23-20(15-18)16-19(25(26)28-23)12-14-24(29)27-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,21H,2-4,8-9,12,14H2,1H3,(H2,26,28)(H,27,29)

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InChIKey

InChI 1.03JBOWUKRDBGMOJZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
OpenEye OEToolkits 1.7.23-[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexyl-propanamide

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PDB entries

Showing all 1 items

PDB-3rtn:
Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide

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