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- ChemComp-PB8: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: PB8
NameName: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide

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Chemical information

Composition
Formula: C38H46F2N4O4 / Number of atoms: 94 / Formula weight: 660.793 / Formal charge: 0
Others

3skg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PB8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKG
History
Create componentJun 24, 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 12.01Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5
CACTVS 3.370CC(C)C[C]1(CCN([CH](CCc2ccccc2)C(=O)N[CH](Cc3cc(F)cc(F)c3)[CH](O)[CH]4Cc5ccccc5CN4)C1=O)NC(C)=O
OpenEye OEToolkits 1.7.2CC(C)CC1(CCN(C1=O)C(CCc2ccccc2)C(=O)NC(Cc3cc(cc(c3)F)F)C(C4Cc5ccccc5CN4)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)[C@H]4Cc5ccccc5CN4)C1=O)NC(C)=O
OpenEye OEToolkits 1.7.2CC(C)C[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3cc(cc(c3)F)F)[C@@H]([C@H]4Cc5ccccc5CN4)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1

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InChIKey

InChI 1.03JJJDOYFRIVNWHV-WUCUQKTKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
OpenEye OEToolkits 1.7.2(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[(1R,2S)-3-[3,5-bis(fluoranyl)phenyl]-1-oxidanyl-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenyl-butanamide

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PDB entries

Showing all 1 items

PDB-3skg:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide

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