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CHEBI:10050 - XV638

ChEBI IDCHEBI:10050
ChEBI NameXV638
Stars
DefinitionA member of the class of diazepanones that is 1,3-diazepane which is substituted by a 3-(1,3-thiazol-2-ylcarbamoyl)benzyl group at positions 1 and 3, oxo group at position 2, hydroxy groups at positions 5S and 6S, and benzyl groups at positions 4R and 7R. It is a potent HIV-1 protease inhibitor.
Secondary ChEBI IDCHEBI:46527
Last Modified2 October 2020
DownloadsMolfile
FormulaC41H38N6O5S2
Net Charge0
Average Mass758.926
Monoisotopic Mass758.23451
SMILESO=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
InChIKeyJDALSSGOBMTZEP-NWJWHWDBSA-N
Roles Classification
Biological Role:
HIV protease inhibitor  An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
ChEBI Ontology
Outgoing Relation(s)
XV638 (CHEBI:10050) has role HIV protease inhibitor (CHEBI:35660)
XV638 (CHEBI:10050) is a 1,3-thiazoles (CHEBI:38418)
XV638 (CHEBI:10050) is a benzamides (CHEBI:22702)
XV638 (CHEBI:10050) is a diazepanone (CHEBI:46948)
XV638 (CHEBI:10050) is a diol (CHEBI:23824)
XV638 (CHEBI:10050) is a secondary alcohol (CHEBI:35681)
XV638 (CHEBI:10050) is a secondary carboxamide (CHEBI:140325)
XV638 (CHEBI:10050) is a ureas (CHEBI:47857)
IUPAC Name 
3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis[N-(1,3-thiazol-2-yl)benzamide]
Synonyms  Source
3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1,3-thiazol-2-yl)benzamide]IUPAC
[4R-(4α,5α,6β,7β)]-3,3'-[[tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1H-1,3-diazepine-1,3(2H)-diyl]bis(methylene)]bis[N-2-thiazolylbenzamide]KEGG COMPOUND
XV-638ChEBI
XV638KEGG COMPOUND
Manual XrefsDatabases
C06488KEGG COMPOUND
DB02702DrugBank
XV6PDBeChem
Registry NumbersSources
CAS:183854-11-7ChemIDplus
Citations