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- ChemComp-6BS: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6BS
NameName: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide

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Chemical information

Composition
Formula: C25H31N3O / Number of atoms: 60 / Formula weight: 389.533 / Formal charge: 0
Others

5ie1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6BS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IE1
History
Create componentMar 3, 2016
Initial releaseMar 30, 2016
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 12.01CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
CACTVS 3.385Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
OpenEye OEToolkits 2.0.4Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
OpenEye OEToolkits 2.0.4Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C

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InChI

InChI 1.03InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)

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InChIKey

InChI 1.03XKCSLMBNFSFIEK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
OpenEye OEToolkits 2.0.43-[2-azanyl-6-(2-methylphenyl)quinolin-3-yl]-~{N}-(3,3-dimethylbutyl)propanamide

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PDB entries

Showing all 1 items

PDB-5ie1:
Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide

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