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- ChemComp-5BY: {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BY
NameName: {2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid

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Chemical information

Composition
Formula: C28H42BN5O9 / Number of atoms: 85 / Formula weight: 603.472 / Formal charge: 0
Others

5dkj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DKJ
History
Create componentSep 4, 2015
Initial releaseOct 28, 2015
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 12.01C(=O)(NC(Cc1ccccc1)C(NC(CC(C)C)B(O)O)=O)C[C@H]=[C@H]c2cn(CCOCCOCCOCC(O)=O)nn2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CC=Cc2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O
OpenEye OEToolkits 1.9.2B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CC=Cc2cn(nn2)CCOCCOCCOCC(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(CCOCCOCCOCC(O)=O)nn2)B(O)O
OpenEye OEToolkits 1.9.2B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C/C=C/c2cn(nn2)CCOCCOCCOCC(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C28H42BN5O9/c1-21(2)17-25(29(39)40)31-28(38)24(18-22-7-4-3-5-8-22)30-26(35)10-6-9-23-19-34(33-32-23)11-12-41-13-14-42-15-16-43-20-27(36)37/h3-9,19,21,24-25,39-40H,10-18,20H2,1-2H3,(H,30,35)(H,31,38)(H,36,37)/b9-6+/t24-,25-/m0/s1

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InChIKey

InChI 1.03GVUUMFJCOIHUSH-QCRXNWCPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[2-(2-{4-[(1E)-4-{[(2S)-1-{[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-4-oxobut-1-en-1-yl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethoxy}acetic acid
OpenEye OEToolkits 1.9.22-[2-[2-[2-[4-[(E)-4-[[(2S)-1-[[(1R)-1-(dihydroxyboranyl)-3-methyl-butyl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-but-1-enyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5dkj:
Yeast 20S proteasome in complex with octreotide-PI

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