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- ChemComp-6V8: [(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6V8
NameName: [(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid

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Chemical information

Composition
Formula: C14H19BCl2N2O4 / Number of atoms: 42 / Formula weight: 361.029 / Formal charge: 0
Others

5lf7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6V8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LF7
History
Create componentJul 1, 2016
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Metabolights / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
OpenEye OEToolkits 2.0.5B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
OpenEye OEToolkits 2.0.5B([C@H](CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O

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InChI

InChI 1.03InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1

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InChIKey

InChI 1.03MXAYKZJJDUDWDS-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(1~{R})-1-[2-[[2,5-bis(chloranyl)phenyl]carbonylamino]ethanoylamino]-3-methyl-butyl]boronic acid

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PDB entries

Showing all 4 items

PDB-5lf7:
Human 20S proteasome complex with Ixazomib at 2.0 Angstrom

PDB-7q11:
Crystal structure of CTX-M-14 in complex with Ixazomib

PDB-8qyf:
Crystal structure of ClpP from Staphylococcus epidermidis in complex with ixazomib

PDB-9ce8:
20S Proteasome core particle in complex with Ixazomib

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