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

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IN-RNU71

	Properties	Image
MNX_ID	MNXM527383
reference	envipathM:...005ab4a351d6
formula	C₁₉H₁₅BrN₆O₂
global charge	0
mol weight	439.273
InChIKey	JQOFVXLNIVMMOW-UHFFFAOYSA-N
InChI	InChI=1S/C19H15BrN6O2/c1-10-6-11(9-21)7-12(18(27)22-2)16(10)25-13-4-3-5-23-17(13)26-14(19(25)28)8-15(20)24-26/h3-7,14H,8H2,1-2H3,(H,22,27)
SMILES	CNC(=O)C1=CC(C#N)=CC(C)=C1N1C(=O)C2CC(Br)=NN2C2=NC=CC=C21

MNX internals

InChI (mnx)	InChI=1/C19H15BrN6O2/c1-10-6-11(9-21)7-12(18(27)22-2)16(10)25-13-4-3-5-23-17(13)26-14(19(25)28)8-15(20)24-26/h3-7,14H,8H2,1-2H3,(H,22,27)/t14?
SMILES (mnx)	[CH3:1][C:10]1=[CH:6][C:11]([C:9]#[N:21])=[CH:7][C:12]([C:18](=[N:22][CH3:2])[OH:27])=[C:16]1[N:25]1[C:13]2=[C:17]([N:23]=[CH:5][CH:3]=[CH:4]2)[N:26]2[CH:14]([CH2:8][C:15]([Br:20])=[N:24]2)[C:19]1=[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
envipath:...4b6200ae883c envipathM:...4b6200ae883c envipath:...005ab4a351d6 envipathM:...005ab4a351d6 JQOFVXLNIVMMOW-UHFFFAOYSA-N	IN-RNU71
envipath:...a3161157fad5 envipathM:...a3161157fad5 envipath:...8188f4ac208a envipathM:...8188f4ac208a JQOFVXLNIVMMOW-UHFFFAOYSA-N	Spike compound 0000495