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

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ML-7

	Properties	Image
MNX_ID	MNXM158048
reference	chebi:78761
formula	C₁₅H₁₇IN₂O₂S
global charge	0
mol weight	416.284
InChIKey	GEHJIACZUFWBTK-UHFFFAOYSA-N
InChI	InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
SMILES	O=S(=O)(C1=CC=CC2=C(I)C=CC=C12)N1CCCNCC1

MNX internals

InChI (mnx)	InChI=1/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2
SMILES (mnx)	[CH:1]1=[CH:5][C:13]2=[C:12]([CH:4]=[CH:2][CH:7]=[C:15]2[S:21]([N:18]2[CH2:10][CH2:3][CH2:8][NH:17][CH2:9][CH2:11]2)(=[O:19])=[O:20])[C:14]([I:16])=[CH:6]1

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:78761 chebi:78761 GEHJIACZUFWBTK-UHFFFAOYSA-N	ML-7 1-[(5-iodo-1-naphthyl)sulfonyl]-1,4-diazepane 1-[(5-iodo-1-naphthyl)sulfonyl]hexahydro-1H-1,4-diazepine ML7
hmdb:HMDB0254800 GEHJIACZUFWBTK-UHFFFAOYSA-N	1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- 1-(5-Iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride 1-(5-iodonaphthalen-1-ylsulfonyl)-1,4-diazepane 1-[(5-Iodo-1-naphthyl)sulfonyl]-1,4-diazepane 1-[(5-Iodo-1-naphthyl)sulphonyl]-1,4-diazepane 1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane 5-Iodonaphthalene-1-sulfonyl homopiperazine ML 7 ML7 ML7 Compound