CHEBI:10050 - XV638

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ChEBI Name XV638
ChEBI ID CHEBI:10050
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:46527
Supplier Information
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Formula C41H38N6O5S2
Net Charge 0
Average Mass 758.910
Monoisotopic Mass 758.23451
InChI InChI=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
InChIKey JDALSSGOBMTZEP-NWJWHWDBSA-N
SMILES O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@@H]1CC1=CC=CC=C1
Roles Classification
Biological Role(s): HIV protease inhibitor
An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
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ChEBI Ontology
Outgoing 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 Sources
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-638 ChEBI
XV638 KEGG COMPOUND
Manual Xrefs Databases
C06488 KEGG COMPOUND
DB02702 DrugBank
XV6 PDBeChem
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Registry Number Type Source
183854-11-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
16054372 PubMed citation Europe PMC
9003516 PubMed citation Europe PMC
9575185 PubMed citation Europe PMC
9790666 PubMed citation Europe PMC
Last Modified
02 October 2020