loading...| Preferred Name |
saquinavir |
|
| Synonyms |
N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide saquinavir Fortovase |
|
| Definitions |
An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_63621 |
|
| charge |
0 |
|
| database_cross_reference |
Patent:EP432695 PMID:21600016 Reaxys:5469491 PMID:22159894 PMID:22136805 PMID:22024400 Patent:US5196438 PMID:21819804 PMID:21683096 PMID:22150669 CAS:127779-20-8 DrugBank:DB01232 LINCS:LSM-2205 KEGG:D00429 PMID:21819645 PMID:21135186 PMID:22104402 Wikipedia:Saquinavir |
|
| definition |
An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. |
|
| formula |
C38H50N6O5 |
|
| has role | ||
| has_alternative_id |
CHEBI:9028 |
|
| has_exact_synonym |
N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
saquinavir Fortovase |
|
| id |
CHEBI:63621 |
|
| in_subset | ||
| inchi |
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 |
|
| inchikey |
QWAXKHKRTORLEM-UGJKXSETSA-N |
|
| label |
saquinavir |
|
| mass |
670.84080 |
|
| monoisotopicmass |
670.38427 |
|
| notation |
CHEBI:63621 |
|
| prefLabel |
saquinavir |
|
| smiles |
[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |
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| treeView | ||
| subClassOf |