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- ChemComp-79P: (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 79P
NameName: (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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Chemical information

Composition
Formula: C32H43N5O6 / Number of atoms: 86 / Formula weight: 593.714 / Formal charge: 0
Others

5l5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 79P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L5T
History
Create componentSep 18, 2016
Initial releaseNov 9, 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

CACTVS 3.385C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)CN4CCOCC4
OpenEye OEToolkits 2.0.5CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)CN4CCOCC4)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4
OpenEye OEToolkits 2.0.5C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4)O

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InChI

InChI 1.03InChI=1S/C32H43N5O6/c1-21(20-38)30(40)27(16-23-8-4-3-5-9-23)35-32(42)28(17-24-18-33-26-11-7-6-10-25(24)26)36-31(41)22(2)34-29(39)19-37-12-14-43-15-13-37/h3-11,18,21-22,27-28,30,33,38,40H,12-17,19-20H2,1-2H3,(H,34,39)(H,35,42)(H,36,41)/t21-,22-,27+,28+,30+/m1/s1

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InChIKey

InChI 1.03OMCVZYCNWOQLDV-WZPPRZIKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide

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PDB entries

Showing all 5 items

PDB-5l54:
Yeast 20S proteasome in complex with epoxyketone inhibitor 16

PDB-5l5o:
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 16

PDB-5l5t:
Yeast 20S proteasome with human beta5i (1-138; V31M) and human beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 16

PDB-5l62:
Yeast 20S proteasome with human beta5c (1-138) and human beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 16

PDB-5l69:
Yeast 20S proteasome with mouse beta5i (1-138) and mouse beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 16

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