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CHEBI:83801 - daclatasvir(2+)

ChEBI IDCHEBI:83801
ChEBI Namedaclatasvir(2+)
Stars
DefinitionAn organic cation obtained by protonation of the imidazole groups of daclatasvir.
Last Modified18 November 2014
SubmitterSteve
DownloadsMolfile
Formula2H.C40H50N8O6
Net Charge+2
Average Mass740.906
Monoisotopic Mass740.39988
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2)n1)C(C)C.[H+].[H+]
InChIInChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/p+2/t31-,32-,33-,34-/m0/s1
InChIKeyFKRSSPOQAMALKA-CUPIEXAXSA-P
ChEBI Ontology
Outgoing Relation(s)
daclatasvir(2+) (CHEBI:83801) is a organic cation (CHEBI:25697)
daclatasvir(2+) (CHEBI:83801) is conjugate acid of daclatasvir (CHEBI:82977)
Incoming Relation(s)
daclatasvir hydrochloride (CHEBI:83800) has part daclatasvir(2+) (CHEBI:83801)
daclatasvir (CHEBI:82977) is conjugate base of daclatasvir(2+) (CHEBI:83801)
Synonym  Source
daclatasvir cationChEBI