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- ChemComp-RVI: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclo... -

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Basic information

EntryDatabase: PDB chemical components / ID: RVI
NameName: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide
Synonyms: 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide

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Chemical information

Composition
Formula: C29H37N3O / Number of atoms: 70 / Formula weight: 443.624 / Formal charge: 0
Others

3rvi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RVI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RVI
History
Create componentMay 10, 2011
Modify synonymsMay 27, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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=C(NCC1CCCCC1)C(CCC)Cc2cc3cc(ccc3nc2N)c4ccccc4C
CACTVS 3.370CCC[CH](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
OpenEye OEToolkits 1.7.2CCCC(Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4

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SMILES CANONICAL

CACTVS 3.370CCC[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4
OpenEye OEToolkits 1.7.2CCC[C@H](Cc1cc2cc(ccc2nc1N)c3ccccc3C)C(=O)NCC4CCCCC4

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InChI

InChI 1.03InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)/t23-/m1/s1

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InChIKey

InChI 1.03KSRGIPYZQZCBMH-HSZRJFAPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide
OpenEye OEToolkits 1.7.2(2R)-2-[[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide

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PDB entries

Showing all 1 items

PDB-3rvi:
Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide

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