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- BIRD-PRD_002106: syn-HEA type inhibitor -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002106
StatusStatus: REF ONLY
Namesyn-HEA type inhibitor

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BIRD information

TypePeptide-like / Enzyme inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C31H45N5O9S2 / Formula weight: 695.847
OthersType: peptide-like
History
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 12.01O=C(O)CCC(N)C(=O)NC(C(=O)NC(C(=O)NC(Cc1sccc1)C(O)C(=O)NC(C(=O)O)CCC)Cc2sccc2)C(C)CC
CACTVS 3.385CCC[CH](NC(=O)[CH](O)[CH](Cc1sccc1)NC(=O)[CH](Cc2sccc2)NC(=O)[CH](NC(=O)[CH](N)CCC(O)=O)[CH](C)CC)C(O)=O
OpenEye OEToolkits 1.9.2CCCC(C(=O)O)NC(=O)C(C(Cc1cccs1)NC(=O)C(Cc2cccs2)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)N)O

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1sccc1)NC(=O)[C@H](Cc2sccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(O)=O
OpenEye OEToolkits 1.9.2CCC[C@@H](C(=O)O)NC(=O)[C@@H]([C@H](Cc1cccs1)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)N)O

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SYSTEMATIC NAME

ACDLabs 12.01L-alpha-glutamyl-L-isoleucyl-N-[(2S,3S)-4-{[(1S)-1-carboxybutyl]amino}-3-hydroxy-4-oxo-1-(thiophen-2-yl)butan-2-yl]-3-thiophen-2-yl-L-alaninamide
OpenEye OEToolkits 1.9.2(4S)-4-azanyl-5-[[(2S,3S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-thiophen-2-yl-butan-2-yl]amino]-3-thiophen-2-yl-propan-2-yl]amino]pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-4try:
Structure of BACE1 complex with a HEA-type inhibitor

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