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Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid

	Properties	Image
MNX_ID	MNXM87193
reference	chebi:190008
formula	C₂₁H₂₅ClN₂O₄S
global charge	0
mol weight	436.961
InChIKey	JICJBGPOMZQUBB-UHFFFAOYSA-N
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)
SMILES	CN1C2=CC=CC=C2C(NCCCCCCC(=O)O)C2=C(C=C(Cl)C=C2)S1(=O)=O

MNX internals

InChI (mnx)	InChI=1/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)/t21?
SMILES (mnx)	[CH3:1][N:24]1[C:18]2=[CH:9][CH:6]=[CH:5][CH:8]=[C:16]2[CH:21]([NH:23][CH2:13][CH2:7][CH2:3][CH2:2][CH2:4][CH2:10][C:20](=[O:25])[OH:26])[C:17]2=[CH:12][CH:11]=[C:15]([Cl:22])[CH:14]=[C:19]2[S:29]1(=[O:27])=[O:28]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:190008 chebi:190008 JICJBGPOMZQUBB-UHFFFAOYSA-N	7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid 7-[(3-chloro-6-methyl-5,5-dioxo-6,11-dihydro-5H-5lambda(6)-dibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid
kegg.drug:D02575 keggD:D02575 JICJBGPOMZQUBB-UHFFFAOYSA-N	Tianeptine (INN) Stablon (TN)
hmdb:HMDB0042038 JICJBGPOMZQUBB-UHFFFAOYSA-N	Tianeptine (3-Chloro-6-methyl-5,5-dioxo-6,11-dihydrodibenzo(c,F)(1,2)thiazepin-11-yl)-7-aminoheptanoic acid 7-({6-chloro-10-methyl-9,9-dioxo-9lambda⁶-thia-10-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl}amino)heptanoic acid Ardix brand OF tianeptine, monosodium salt Coaxil Stablon Tianeptine, (+-)-isomer Tianeptine, monosodium salt Tianeptine, monosodium salt, (+-)-isomer tianeptine
CHEBI:91749 chebi:91749	tianeptine (+-)-7-[(3-chloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid S,S-dioxide (+-)-tianeptine 7-{[(11RS)-3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl]amino}heptanoic acid rac-7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid rac-tianeptine racemic tianeptine tianeptina tianeptinum
hmdb:HMDB42038 keggD:M_D02575	secondary/obsolete/fantasy identifier