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- ChemComp-1QU: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1QU
NameName: 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
Synonyms: N-((1S,2R)-1-benzyl-2-hydroxy-3-((3-trifluoromethyl)benzyl)amino)propyl)-1-cyclopentyl-6-oxo-5-(2-oxo-1-pyrrolidinyl)-1,6-dihydro-3-pyridinecarboxamide

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Chemical information

Composition
Formula: C33H37F3N4O4 / Number of atoms: 81 / Formula weight: 610.666 / Formal charge: 0
Others

4k9h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K9H
History
Create componentApr 30, 2013
Initial releaseJul 10, 2013
Modify synonymsMar 13, 2021
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 12.01FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)C2=CN(C(=O)C(=C2)N3C(=O)CCC3)C4CCCC4)Cc5ccccc5
CACTVS 3.370O[CH](CNCc1cccc(c1)C(F)(F)F)[CH](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(CNCc2cccc(c2)C(F)(F)F)O)NC(=O)C3=CN(C(=O)C(=C3)N4CCCC4=O)C5CCCC5

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SMILES CANONICAL

CACTVS 3.370O[C@H](CNCc1cccc(c1)C(F)(F)F)[C@H](Cc2ccccc2)NC(=O)C3=CN(C4CCCC4)C(=O)C(=C3)N5CCCC5=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]([C@@H](CNCc2cccc(c2)C(F)(F)F)O)NC(=O)C3=CN(C(=O)C(=C3)N4CCCC4=O)C5CCCC5

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InChI

InChI 1.03InChI=1S/C33H37F3N4O4/c34-33(35,36)25-11-6-10-23(16-25)19-37-20-29(41)27(17-22-8-2-1-3-9-22)38-31(43)24-18-28(39-15-7-14-30(39)42)32(44)40(21-24)26-12-4-5-13-26/h1-3,6,8-11,16,18,21,26-27,29,37,41H,4-5,7,12-15,17,19-20H2,(H,38,43)/t27-,29+/m0/s1

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InChIKey

InChI 1.03QKLJNYJRYSKKKP-LMSSTIIKSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide
OpenEye OEToolkits 1.7.61-cyclopentyl-6-oxidanylidene-5-(2-oxidanylidenepyrrolidin-1-yl)-N-[(2S,3R)-3-oxidanyl-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4k9h:
Bace-1 inhibitor complex

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