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

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IN-QKV35

	Properties	Image
MNX_ID	MNXM527380
reference	envipathM:...0144ed9393a5
formula	C₁₉H₁₅BrN₆O₃
global charge	0
mol weight	455.272
InChIKey	PEFDSVOTTQOMRY-UHFFFAOYSA-N
InChI	InChI=1S/C19H15BrN6O3/c1-10-6-11(9-21)7-12(18(28)22-2)16(10)24-19(29)13-8-15(20)25-26(13)17-14(27)4-3-5-23-17/h3-8,27H,1-2H3,(H,22,28)(H,24,29)
SMILES	CNC(=O)C1=CC(C#N)=CC(C)=C1NC(=O)C1=CC(Br)=NN1C1=NC=CC=C1O

MNX internals

InChI (mnx)	InChI=1/C19H15BrN6O3/c1-10-6-11(9-21)7-12(18(28)22-2)16(10)24-19(29)13-8-15(20)25-26(13)17-14(27)4-3-5-23-17/h3-8,27H,1-2H3,(H,22,28)(H,24,29)
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:28])=[C:16]1[N:24]=[C:19]([C:13]1=[CH:8][C:15]([Br:20])=[N:25][N:26]1[C:17]1=[C:14]([OH:27])[CH:4]=[CH:3][CH:5]=[N:23]1)[OH:29]

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:...bcfda38a7ad2 envipathM:...bcfda38a7ad2 envipath:...0144ed9393a5 envipathM:...0144ed9393a5 PEFDSVOTTQOMRY-UHFFFAOYSA-N	IN-QKV35