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- ChemComp-QIN: N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: QIN
NameName: N-[(1S,2S)-2-amino-1-(3-thienylmethyl)hexyl]-2-({[(1S,2S)-2-methylcyclopropyl]methyl}amino)-6-[methyl(methylsulfonyl)amino]isonicotinamide

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Chemical information

Composition
Formula: C24H37N5O3S2 / Number of atoms: 71 / Formula weight: 507.712 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: QIN / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 19, 2006
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(N(c3nc(NCC1CC1C)cc(C(=O)NC(Cc2ccsc2)C(N)CCCC)c3)C)C
CACTVS 3.341CCCC[CH](N)[CH](Cc1cscc1)NC(=O)c2cc(NC[CH]3C[CH]3C)nc(c2)N(C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCCC(C(Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NCC3CC3C)N

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SMILES CANONICAL

CACTVS 3.341CCCC[C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCC[C@@H]([C@H](Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NC[C@H]3C[C@@H]3C)N

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InChI

InChI 1.03InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1

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InChIKey

InChI 1.03MSSOOXCWRUWADA-CZGNIMDHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S,2S)-2-amino-1-(thiophen-3-ylmethyl)hexyl]-2-({[(1S,2S)-2-methylcyclopropyl]methyl}amino)-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
OpenEye OEToolkits 1.5.0N-[(2S,3S)-3-amino-1-thiophen-3-yl-heptan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-(methyl-methylsulfonyl-amino)pyridine-4-carboxamide

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PDB-2oah:
Crystal Structure of Human Beta Secretase Complexed with inhibitor

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