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- ChemComp-YHD: N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: YHD
NameName: N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide

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Chemical information

Composition
Formula: C20H25BN2O3 / Number of atoms: 51 / Formula weight: 352.235 / Formal charge: 0
Others

7lxv

Type: non-polymer / PDB classification: HETAIN / Three letter code: YHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LXV
History
Create componentMar 8, 2021
Initial releaseSep 22, 2021
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

ACDLabs 12.01O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
CACTVS 3.385CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B(C(Cc1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3CCCN3C)(O)O

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InChI

InChI 1.03InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1

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InChIKey

InChI 1.03VGGVSZZQWVUBBQ-OALUTQOASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
OpenEye OEToolkits 2.0.7[(1~{R})-1-[[(2~{S})-1-methylpyrrolidin-2-yl]carbonylamino]-2-(4-phenylphenyl)ethyl]boronic acid

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PDB entries

Showing all 2 items

PDB-7lxu:
Structure of Plasmodium falciparum 20S proteasome with bound MPI-5

PDB-7lxv:
Structure of human 20S proteasome with bound MPI-5

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