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- ChemComp-6KF: (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6KF
NameName: (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)

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Chemical information

Composition
Formula: C39H44N6O5 / Number of atoms: 94 / Formula weight: 676.804 / Formal charge: 0
Others

5jhr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6KF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JHR
History
Create componentApr 22, 2016
Initial releaseAug 3, 2016
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 12.01N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-]
CACTVS 3.385C[CH](CO)[CH](O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(cc2)c3ccccc3)NC(=O)[CH](Cc4ccccc4)N=[N+]=[N-]
OpenEye OEToolkits 2.0.4CC(CO)C(C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)c3ccccc3)NC(=O)C(Cc4ccccc4)N=[N+]=[N-])O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-]
OpenEye OEToolkits 2.0.4C[C@H](CO)[C@@H]([C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-])O

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InChI

InChI 1.03InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1

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InChIKey

InChI 1.03CZFKLVIECPDWLQ-SQQYMZSVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
OpenEye OEToolkits 2.0.4(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-phenyl-propanamide

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PDB entries

Showing all 1 items

PDB-5jhr:
Yeast 20S proteasome in complex with the peptidic epoxyketone inhibitor 27

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