BIRD-PRD_002469: Inhibitor 18

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002469
• Status: Status: REF ONLY
• Name: Inhibitor 18

BIRD information

• Type: Peptide-like / Enzyme inhibitor

Details

• Native is aldehyde form before covalent addition to protein

• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₃₀H₄₂N₄O₆ / Formula weight: 554.678

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
• CACTVS 3.385: CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)CC3=CC=CNC3=O
• OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3

SMILES CANONICAL

• CACTVS 3.385: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)CC3=CC=CNC3=O
• OpenEye OEToolkits 2.0.7: CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-[(2R)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]-L-alaninamide
• OpenEye OEToolkits 2.0.7: (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-(2-oxidanylidene-1~{H}-pyridin-3-yl)propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

PDB entries

Showing all 1 items

PDB-7m2p:
Structure of the SARS-CoV-2 3CL protease in complex with inhibitor 18