CHEBI:91749 - 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid

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ChEBI Name 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
ChEBI ID CHEBI:91749
Stars This entity has been manually annotated by a third party.
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Formula C21H25ClN2O4S
Net Charge 0
Average Mass 436.954
Monoisotopic Mass 436.122
InChI InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
InChIKey JICJBGPOMZQUBB-UHFFFAOYSA-N
SMILES CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid (CHEBI:91749) is a medium-chain fatty acid (CHEBI:59554)
Synonyms Sources
coaxil DrugCentral
stablon DrugCentral
tianeptine monosodium DrugCentral
tianeptine sodium DrugCentral
Manual Xrefs Databases
2650 DrugCentral
LSM-1626 LINCS
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Registry Number Type Source
72797-41-2 CAS Registry Number DrugCentral
Last Modified
22 February 2017