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- BIRD-PRD_001237: BOC-ALA-ALA-ALA-CHO -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001237
StatusStatus: REF ONLY
NameBOC-ALA-ALA-ALA-CHO

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C14H27N3O5 / Formula weight: 317.381
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(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C)CO)C)C
CACTVS 3.385C[CH](CO)NC(=O)[CH](C)NC(=O)[CH](C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.6CC(CO)NC(=O)C(C)NC(=O)C(C)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.6C[C@@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C14H27N3O5/c1-8(7-18)15-11(19)9(2)16-12(20)10(3)17-13(21)22-14(4,5)6/h8-10,18H,7H2,1-6H3,(H,15,19)(H,16,20)(H,17,21)

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InChIKey

InChI 1.03ZDBAGKSKWGMJBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(tert-butoxycarbonyl)-L-alanyl-N-[(2R)-1-hydroxypropan-2-yl]-L-alaninamide
OpenEye OEToolkits 1.7.6tert-butyl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylpropan-2-yl]amino]propan-2-yl]amino]propan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-4qby:
yCP in complex with BOC-ALA-ALA-ALA-CHO

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