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- ChemComp-5BZ: [(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5BZ
NameName: [(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

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Chemical information

Composition
Formula: C20H29BN2O4 / Number of atoms: 56 / Formula weight: 372.266 / Formal charge: 0
Others

5dki

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5BZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DKI
History
Create componentSep 4, 2015
Initial releaseOct 28, 2015
Other modificationAug 16, 2016
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)(O)O

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InChI

InChI 1.03InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1

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InChIKey

InChI 1.03MJBNWYBMEIYIHG-ROUUACIJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5dki:
Yeast 20S proteasome in complex with alkyne-PI

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