EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:78767 - nelfinavir(1+)

ChEBI IDCHEBI:78767
ChEBI Namenelfinavir(1+)
Stars
DefinitionAn organic cation obtained by protonation of the tertiary amino group of nelfinavir.
Last Modified10 June 2014
SubmitterSteve
DownloadsMolfile
FormulaC32H46N3O4S
Net Charge+1
Average Mass568.804
Monoisotopic Mass568.32035
SMILES[H][C@@]12CCCC[C@]1([H])C[NH+](C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@H](C(=O)NC(C)(C)C)C2
InChIInChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/p+1/t22-,23+,26-,27-,29+/m0/s1
InChIKeyQAGYKUNXZHXKMR-HKWSIXNMSA-O
ChEBI Ontology
Outgoing Relation(s)
nelfinavir(1+) (CHEBI:78767) is a ammonium ion derivative (CHEBI:35274)
nelfinavir(1+) (CHEBI:78767) is a organic cation (CHEBI:25697)
nelfinavir(1+) (CHEBI:78767) is conjugate acid of nelfinavir (CHEBI:7496)
Incoming Relation(s)
nelfinavir mesylate (CHEBI:7497) has part nelfinavir(1+) (CHEBI:78767)
nelfinavir (CHEBI:7496) is conjugate base of nelfinavir(1+) (CHEBI:78767)
IUPAC Name 
(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinolinium
Synonym  Source
nelfinavir cationChEBI