CHEBI:83801 - daclatasvir(2+)

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ChEBI Name daclatasvir(2+)
ChEBI ID CHEBI:83801
Definition An organic cation obtained by protonation of the imidazole groups of daclatasvir.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C40H52N8O6
Net Charge +2
Average Mass 740.88980
Monoisotopic Mass 740.39988
InChI InChI=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
InChIKey FKRSSPOQAMALKA-CUPIEXAXSA-P
SMILES [H+].[H+].COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
ChEBI Ontology
Outgoing daclatasvir(2+) (CHEBI:83801) is a organic cation (CHEBI:25697)
daclatasvir(2+) (CHEBI:83801) is conjugate acid of daclatasvir (CHEBI:82977)
Incoming daclatasvir hydrochloride (CHEBI:83800) has part daclatasvir(2+) (CHEBI:83801)
daclatasvir (CHEBI:82977) is conjugate base of daclatasvir(2+) (CHEBI:83801)
Synonym Source
daclatasvir cation ChEBI
Last Modified
18 November 2014