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

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AFN911

	Properties	Image
MNX_ID	MNXM118859
reference	chebi:187019
formula	C₂₉H₃₃N₇O₂
global charge	0
mol weight	511.63
InChIKey	JBSTUPHUZMAVFU-UHFFFAOYSA-N
InChI	InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)
SMILES	CN1CCN(CC2=CC=C(C(=O)NC3=CC(NC4=NC(C5=CC=CN=C5)=CC=N4)C(CO)C=C3)C=C2)CC1

MNX internals

InChI (mnx)	InChI=1/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)/t24?,27?
SMILES (mnx)	[CH3:1][N:35]1[CH2:13][CH2:15][N:36]([CH2:19][C:21]2=[CH:5][CH:7]=[C:22]([C:28]([NH:32][C:25]3=[CH:17][CH:27]([NH:34][C:29]4=[N:31][CH:12]=[CH:10][C:26]([C:23]5=[CH:18][N:30]=[CH:11][CH:2]=[CH:3]5)=[N:33]4)[CH:24]([CH2:20][OH:37])[CH:8]=[CH:9]3)=[O:38])[CH:6]=[CH:4]2)[CH2:16][CH2:14]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:187019 chebi:187019 JBSTUPHUZMAVFU-UHFFFAOYSA-N	AFN911 N-[4-(hydroxymethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
hmdb:HMDB0013863 JBSTUPHUZMAVFU-UHFFFAOYSA-N	AFN911 N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
hmdb:HMDB13863	secondary/obsolete/fantasy identifier