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- ChemComp-EQE: (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidany... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQE
NameName: (2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid

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Chemical information

Composition
Formula: C24H36N2O7 / Number of atoms: 69 / Formula weight: 464.552 / Formal charge: 0
Others

6g8m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EQE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G8M
History
Create componentApr 9, 2018
Initial releaseSep 12, 2018
External linksUniChem / ChemSpider / PubChem / 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)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.6CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)OCc1ccccc1)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.6CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H36N2O7/c1-13(2)17(23(30)31)20(27)22(29)25-18(14(3)4)21(28)26-19(15(5)6)24(32)33-12-16-10-8-7-9-11-16/h7-11,13-15,17-20,27H,12H2,1-6H3,(H,25,29)(H,26,28)(H,30,31)/t17-,18-,19-,20+/m0/s1

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InChIKey

InChI 1.03GGTVHVZKPHXGLU-LWYYNNOASA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid

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PDB entries

Showing all 1 items

PDB-6g8m:
Yeast 20S proteasome in complex with Cystargolide B Derivative 1

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