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- ChemComp-6N5: ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6N5
NameName: ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1- ...Name: ~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide

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Chemical information

Composition
Formula: C36H43N3O6 / Number of atoms: 88 / Formula weight: 613.743 / Formal charge: 0
Others

5l52

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6N5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L52
History
Create componentMay 30, 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 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1
OpenEye OEToolkits 2.0.5CC1=C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)[C@H](C)CO)cc1
OpenEye OEToolkits 2.0.5CC1=C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)CO)O

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InChI

InChI 1.03InChI=1S/C36H43N3O6/c1-22(21-40)33(41)31(18-25-10-6-5-7-11-25)38-36(44)32(19-26-14-16-28(45-4)17-15-26)39-34(42)24(3)37-35(43)30-20-27-12-8-9-13-29(27)23(30)2/h5-7,9-17,20,22,24,31-33,40-41H,8,18-19,21H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)/t22-,24+,31+,32+,33+/m1/s1

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InChIKey

InChI 1.03RLIQDSPMEVUJOV-CFPFVMHBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-[(2~{S})-1-[[(2~{S})-3-(4-methoxyphenyl)-1-[[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-methyl-5~{H}-indene-2-carboxamide

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PDB entries

Showing all 4 items

PDB-5l52:
Yeast 20S proteasome in complex with epoxyketone inhibitor 14

PDB-5l5j:
Yeast 20S proteasome with human beta5i (1-138) and human beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 14

PDB-5l61:
Yeast 20S proteasome with human beta5c (1-138) and human beta6 (99-132) in complex with epoxyketone inhibitor 14

PDB-5l68:
Yeast 20S proteasome with mouse beta5i (1-138) and mouse beta6 (97-111; 118-133) in complex with epoxyketone inhibitor 14

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