TG-0205221   Click here for help

GtoPdb Ligand ID: 11176

Synonyms: Cbz-Thr(tBu)-Cha-Ala(((S)-2-oxopyrrolidin-3-yl))-ol | N-benzyloxycarbonyl-O3-tert-butyl-L-threonyl-3-cyclohexyl-L-alanyl-3-((S)-2-oxopyrrolidin-3-yl)-L-alaninol | TG0205221
PDB Ligand
Compound class: Peptide or derivative
Comment: TG-0205221 is an inhibitor of coronavirus main proteases, having originally been identified as a SARS-CoV Mpro inhibitor [2]. TG-0205221 has been crystallised in complex with SARS-CoV and SARS-CoV-2 Mpro (RCSB Protein Data Bank accession 7C8T).
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Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

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View interactive charts of activity data across species
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
Isomeric SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
InChI InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
InChI Key YIWYOEOSWRXENJ-FFXRMZKPSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
benzyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
Synonyms Click here for help
Cbz-Thr(tBu)-Cha-Ala(((S)-2-oxopyrrolidin-3-yl))-ol | N-benzyloxycarbonyl-O3-tert-butyl-L-threonyl-3-cyclohexyl-L-alanyl-3-((S)-2-oxopyrrolidin-3-yl)-L-alaninol | TG0205221
Database Links Click here for help
GtoPdb PubChem SID 434122236
PubChem CID 11844232
RCSB PDB Ligand NOL
Search Google for chemical match using the InChIKey YIWYOEOSWRXENJ-FFXRMZKPSA-N
Search Google for chemicals with the same backbone YIWYOEOSWRXENJ
UniChem Compound Search for chemical match using the InChIKey YIWYOEOSWRXENJ-FFXRMZKPSA-N
UniChem Connectivity Search for chemical match using the InChIKey YIWYOEOSWRXENJ-FFXRMZKPSA-N