BIRD-PRD_002174: Bound inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S...

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002174
• Status: Status: REF ONLY
• Name: Bound inhibitor of N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₃₀H₅₃N₅O₉ / Formula weight: 627.77

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCC(OCC)=O)CC1C(=O)NCC1)CC(C)C)C(C)C)CO
• CACTVS 3.385: CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C
• OpenEye OEToolkits 1.9.2: CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C

SMILES CANONICAL

• CACTVS 3.385: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
• OpenEye OEToolkits 1.9.2: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C

SYSTEMATIC NAME

• ACDLabs 12.01: N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-leucinamide
• OpenEye OEToolkits 1.9.2: ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxidanyl-propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate

PDB entries

Showing all 2 items

PDB-4rsp:
X-ray structure of MERS-CoV nsp5 protease bound with a designed inhibitor

PDB-4zro:
2.1 A X-Ray Structure of FIPV-3CLpro bound to covalent inhibitor