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

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ilaprazole

	Properties	Image
MNX_ID	MNXM527329
reference	chebi:135544
formula	C₁₉H₁₈N₄O₂S
global charge	0
mol weight	366.446
InChIKey	HRRXCXABAPSOCP-UHFFFAOYSA-N
InChI	InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)
SMILES	COC1=CC=NC(CS(=O)C2=NC3=C(C=CC(N4C=CC=C4)=C3)N2)=C1C

MNX internals

InChI (mnx)	InChI=1/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)/t26?
SMILES (mnx)	[CH3:1][C:13]1=[C:18]([O:25][CH3:2])[CH:7]=[CH:8][N:20]=[C:17]1[CH2:12][S:26]([C:19]1=[N:21][C:15]2=[C:16]([CH:11]=[C:14]([N:23]3[CH:9]=[CH:3][CH:4]=[CH:10]3)[CH:5]=[CH:6]2)[NH:22]1)=[O:24]

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:135544 chebi:135544 HRRXCXABAPSOCP-UHFFFAOYSA-N	ilaprazole IY 81149 IY-81149 IY81149 noltec
hmdb:HMDB0253394 HRRXCXABAPSOCP-UHFFFAOYSA-N	Ilaprazole 2-[(4-Methoxy-3-methylpyridin-2-yl)methanesulphinyl]-6-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole 2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-(1H-pyrrol-1-yl)-1H-1,3-benzodiazole 2-[(4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-(pyrrol-1-yl)-1H-1,3-benzodiazole