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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:44032 - indinavir
Main
ChEBI Ontology
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ChEBI Name
indinavir
ChEBI ID
CHEBI:44032
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:44029, CHEBI:5898
Supplier Information
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Formula
C36H47N5O4
Net Charge
0
Average Mass
613.78968
Monoisotopic Mass
613.36281
InChI
InChI=1S/C36H47N5O4/c1-
36(2,3)
39-
35(45)
31-
24-
40(22-
26-
12-
9-
15-
37-
21-
26)
16-
17-
41(31)
23-
29(42)
19-
28(18-
25-
10-
5-
4-
6-
11-
25)
34(44)
38-
33-
30-
14-
8-
7-
13-
27(30)
20-
32(33)
43/h4-
15,21,28-
29,31-
33,42-
43H,16-
20,22-
24H2,1-
3H3,(H,38,44)
(H,39,45)
/t28-
,29+,31+,32-
,33+/m1/s1
InChIKey
CBVCZFGXHXORBI-PXQQMZJSSA-N
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)Cc1cccnc1
Roles Classification
Chemical Role
(s):
Bronsted base
A molecular entity capable of accepting a hydron from a donor (Br
o
nsted acid).
(via
organic amino compound
)
Biological Role
(s):
HIV protease inhibitor
An inhibitor of HIV protease, an enzyme required for production of proteins needed for viral assembly.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
indinavir (
CHEBI:44032
)
has role
HIV protease inhibitor (
CHEBI:35660
)
indinavir (
CHEBI:44032
)
is a
N
-(2-hydroxyethyl)piperazine (
CHEBI:46851
)
indinavir (
CHEBI:44032
)
is a
dicarboxylic acid diamide (
CHEBI:35779
)
indinavir (
CHEBI:44032
)
is a
piperazinecarboxamide (
CHEBI:46853
)
Incoming
indinavir sulfate (
CHEBI:5899
)
has functional parent
indinavir (
CHEBI:44032
)
IUPAC Names
(2
S
)-
1-
[(2
S
,4
R
)-
4-
benzyl-
2-
hydroxy-
5-
{[(1
S
,2
R
)-
2-
hydroxy-
2,3-
dihydro-
1
H
-
inden-
1-
yl]amino}-
5-
oxopentyl]-
N
-
tert
-
butyl-
4-
(pyridin-
3-
ylmethyl)piperazine-
2-
carboxamide
2-
benzyl-
5-
[(2
S
)-
2-
(
tert
-
butylcarbamoyl)-
4-
(pyridin-
3-
ylmethyl)piperazin-
1-
yl]-
2,3,5-
trideoxy-
N
-
[(1
S
,2
R
)-
2-
hydroxy-
2,3-
dihydro-
1
H
-
inden-
1-
yl]-
D
-
erythro
-
pentonamide
Synonyms
Sources
(1(1S,2R),5(S))-
2,3,5-
Trideoxy-
N-
(2,3-
dihydro-
2-
hydroxy-
1H-
inden-
1-
yl)-
5-
(2-
(((1,1-
dimethylethyl)amino)carbonyl)-
4-
(3-
pyridinylmethyl)-
1-
piperazinyl)-
2-
(phenylmethyl)-
D-
erythro-
Pentonamide
ChemIDplus
Indinavir
KEGG COMPOUND
Manual Xrefs
Databases
1437
DrugCentral
C07051
KEGG COMPOUND
DB00224
DrugBank
Indinavir
Wikipedia
LSM-5471
LINCS
View more database links
Registry Number
Type
Source
150378-17-9
CAS Registry Number
ChemIDplus
Last Modified
22 February 2017