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

Basic information

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

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 component	Jul 1, 2016
Initial release	Aug 17, 2016

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Details

SMILES

• CACTVS 3.385: CC(C)C[CH](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O
• OpenEye OEToolkits 2.0.5: B(C(CC(C)C)NC(=O)CNC(=O)c1cc(ccc1Cl)Cl)(O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: MXAYKZJJDUDWDS-LBPRGKRZSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 3 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