Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:78767 - nelfinavir(1+)
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
nelfinavir(1+)
ChEBI ID
CHEBI:78767
Definition
An organic cation obtained by protonation of the tertiary amino group of nelfinavir.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C32H46N3O4S
Net Charge
+1
Average Mass
568.79000
Monoisotopic Mass
568.32035
InChI
InChI=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
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-O
SMILES
Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
ChEBI Ontology
Outgoing
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
nelfinavir mesylate (
CHEBI:7497
)
has part
nelfinavir(1+) (
CHEBI:78767
)
nelfinavir (
CHEBI:7496
)
is conjugate base of
nelfinavir(1+) (
CHEBI:78767
)
IUPAC Name
(3
S
,4a
S
,8a
S
)-
3-
(
tert
-
butylcarbamoyl)-
2-
[(2
R
,3
R
)-
2-
hydroxy-
3-
[(3-
hydroxy-
2-
methylbenzoyl)amino]-
4-
(phenylsulfanyl)butyl]decahydroisoquinolinium
Synonym
Source
nelfinavir cation
ChEBI
Last Modified
10 June 2014