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- ChemComp-HUJ: [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUJ
NameName: [(1R)-3-methyl-1-[[1-[2-[(2,3,4-trimethoxyphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]carbonylamino]butyl]-tris(oxidanyl)boron

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Chemical information

Composition
Formula: C20H31BN5O8 / Number of atoms: 65 / Formula weight: 480.3 / Formal charge: 0
Others

6e5b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E5B
History
Create componentJul 20, 2018
Other modificationJul 20, 2018
Initial releaseSep 11, 2019
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(=O)NCCn2cc(nn2)C(=O)N[CH](CC(C)C)[B](O)(O)O)c(OC)c1OC
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C(=O)NCCn2cc(nn2)C(=O)N[C@@H](CC(C)C)[B](O)(O)O)c(OC)c1OC
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)c1cn(nn1)CCNC(=O)c2ccc(c(c2OC)OC)OC)(O)(O)O

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InChI

InChI 1.03InChI=1S/C20H31BN5O8/c1-12(2)10-16(21(29,30)31)23-20(28)14-11-26(25-24-14)9-8-22-19(27)13-6-7-15(32-3)18(34-5)17(13)33-4/h6-7,11-12,16,29-31H,8-10H2,1-5H3,(H,22,27)(H,23,28)/t16-/m0/s1

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InChIKey

InChI 1.03BKCQATOXENTEDK-INIZCTEOSA-N

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PDB entries

Showing all 1 items

PDB-6e5b:
Human Immunoproteasome 20S particle in complex with compound 1

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