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- ChemComp-PB7: (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PB7
NameName: (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide

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Chemical information

Composition
Formula: C38H50N4O5 / Number of atoms: 97 / Formula weight: 642.827 / Formal charge: 0
Others

3skf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKF
History
Create componentJun 24, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4
CACTVS 3.370CC[CH](C)[C]1(CCN([CH](CCc2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O
OpenEye OEToolkits 1.7.2CCC(C)C1(CCN(C1=O)C(CCc2ccccc2)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)OC)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H](C)[C@]1(CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(OC)c4)C1=O)NC(C)=O
OpenEye OEToolkits 1.7.2CC[C@H](C)[C@]1(CCN(C1=O)[C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)OC)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1

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InChIKey

InChI 1.03SMPAHDBHYSCFQF-SXXDCNOLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
OpenEye OEToolkits 1.7.2(2S)-2-[(3S)-3-acetamido-3-[(2S)-butan-2-yl]-2-oxidanylidene-pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-methoxyphenyl)methylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-phenyl-butanamide

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PDB entries

Showing all 1 items

PDB-3skf:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide

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