Dataset
![molecular Image]()
Ritonavir
Chemical Info
| InChI | InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 |
|---|---|
| SMILES | c(c1)cc(CC(NC(=O)C(C(C)C)NC(=O)N(Cc(n4)csc4C(C)C)C)CC(C(NC(=O)OCc(c3)scn3)Cc(c2)cccc2)O)cc1 |
| InChI Key | NCDNCNXCDXHOMX-XGKFQTDJSA-N |
| Molecular Formula | C37H48N6O5S2 |
| Exact Mass | 720.313 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001501 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T22:49:52.040563 |
| MetadataModified | 2024-01-11T22:49:52.210638 |
| MetadataPublished | 2016-01-19 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| Ritonavir | Selleck |
| PA451260 | PharmGKB |
| 155213-67-5 | ACToR |
| LSM-5623 | LINCS |
| O3J8G9O825 | FDA SRS |
| PD001134 | ProbesDrugs |
| 45409 | ChEBI |
| 392622 | PubChem |
| 14766505 | PubChem: Thomson Pharma |
| 14790837 | PubChem: Thomson Pharma |
| HMDB0014646 | Human Metabolome Database |
| ritonavir | DailyMed |
| CB0119429 | ChemicalBook |
| 50088504 | BindingDB |
| 160172 | Brenda |
| 133918 | Brenda |
| 52305 | Brenda |
| 134732 | Brenda |
| 33326 | Brenda |
| 60913 | Brenda |
| SCHEMBL6679 | SureChEMBL |
| MCULE-9029064305 | Mcule |
| 877483 | eMolecules |
| RITONAVIR | DailyMed |
| 520 | BindingDB |
| RITONAVIR | rxnorm |
| VIEKIRAX | clinicaltrials |
| NORVIR | clinicaltrials |
| HY-90001 | MedChemExpress |
| RITONAVIR | clinicaltrials |
| ABT-538 | clinicaltrials |
| 8804 | Guide to Pharmacology |
| DTXSID1048627 | EPA CompTox Dashboard |
| 2391 | DrugCentral |
| ZINC000003944422 | ZINC |
| J659.314C | Nikkaji |
| YIGPIO | CCDC |
| NORVIR | rxnorm |
| SAM001246783 | NIH Clinical Collection |
| C07240 | KEGG Ligand |
| RIT | PDBe |
| 12014859 | PubChem: Drugs of the Future |
| DB00503 | DrugBank |
| CHEMBL163 | ChEMBL |
| The data in this table is sourced from UniChem at EBI. | |