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- ChemComp-GWZ: (2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: GWZ
NameName: (2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl- ...Name: (2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide

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Chemical information

Composition
Formula: C40H61N5O7 / Number of atoms: 113 / Formula weight: 723.942 / Formal charge: 0
Others

6hwe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GWZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HWE
History
Create componentOct 12, 2018
Initial releaseJan 30, 2019
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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)C(C)(C)O
OpenEye OEToolkits 2.0.6CC(C)CC(C(C(C)(C)O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)C(C)(C)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H]([C@H](C(C)(C)O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3

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InChI

InChI 1.03InChI=1S/C40H61N5O7/c1-27(2)23-32(36(47)40(5,6)51)42-39(50)34(25-30-15-11-8-12-16-30)44-38(49)33(24-28(3)4)43-37(48)31(18-17-29-13-9-7-10-14-29)41-35(46)26-45-19-21-52-22-20-45/h7-16,27-28,31-34,36,47,51H,17-26H2,1-6H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,36+/m0/s1

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InChIKey

InChI 1.03OXAAUYRSFCOFLZ-PXAMCWLLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide

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PDB entries

Showing all 1 items

PDB-6hwe:
Yeast 20S proteasome beta2-G45A mutant in complex with carfilzomib

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