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(Q74417235)
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English
2-heptyl-4-quinolone
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
quinolones
0 references
part of
2-heptyl-3-hydroxy-4(1H)-quinolone synthase activity
1 reference
stated in
Gene Ontology release 2020-05-02
Rhea release 113
mass
243.162314292
dalton
1 reference
based on heuristic
inferred from InChI
tautomer of
4-hydroxy-2-heptylquinoline
0 references
chemical formula
C₁₆H₂₁NO
1 reference
stated in
RCSB protein data bank
PDB ligand ID
HLH
language of work or name
English
retrieved
16 February 2021
canonical SMILES
CCCCCCCC1=CC(=O)c2ccccc2N1
1 reference
stated in
RCSB protein data bank
PDB ligand ID
HLH
language of work or name
English
retrieved
16 February 2021
Identifiers
InChI
InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
1 reference
stated in
RCSB protein data bank
PDB ligand ID
HLH
language of work or name
English
retrieved
16 February 2021
InChIKey
UYRHHBXYXSYGHA-UHFFFAOYSA-N
2 references
stated in
ChEBI release 2019-11-01
stated in
ChEBI release 2020-09-01
CAS Registry Number
2503-80-2
1 reference
InChIKey
UYRHHBXYXSYGHA-UHFFFAOYSA-N
stated in
CAS Common Chemistry
retrieved
9 April 2021
reference URL
https://commonchemistry.cas.org/detail?cas_rn=2503-80-2
PubChem CID
164974
1 reference
title
RCSB PDB - HLH Ligand Summary Page
(English)
stated in
RCSB protein data bank
language of work or name
English
retrieved
23 February 2021
reference URL
https://www.rcsb.org/ligand/HLH
Reaxys registry number
1529939
1 reference
stated in
ChEBI release 2019-11-01
ChEBI ID
62219
mapping relation type
exact match
0 references
DSSTox substance ID
DTXSID00179740
1 reference
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
DSSTOX compound identifier
DTXCID60102231
0 references
KNApSAcK ID
C00052117
1 reference
based on heuristic
inferred from InChIKey
Natural Product Atlas ID
NPA026460
1 reference
based on heuristic
inferred from InChIKey
PDB ligand ID
HLH
0 references
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