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

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GSK2879552

	Properties	Image
MNX_ID	MNXM1129507
reference	chebi:176334
formula	C₂₃H₂₈N₂O₂
global charge	0
mol weight	364.489
InChIKey	LRULVYSBRWUVGR-FCHUYYIVSA-N
InChI	InChI=1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
SMILES	O=C(O)C1=CC=C(CN2CCC(CN[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)C=C1

MNX internals

InChI (mnx)	InChI=1/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/t21-,22+/m0/s1
SMILES (mnx)	[CH:1]1=[CH:2][CH:4]=[C:19]([C@@H:21]2[CH2:14][C@H:22]2[NH:24][CH2:15][CH:17]2[CH2:10][CH2:12][N:25]([CH2:16][C:18]3=[CH:7][CH:9]=[C:20]([C:23]([OH:26])=[O:27])[CH:8]=[CH:6]3)[CH2:13][CH2:11]2)[CH:5]=[CH:3]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:176334 chebi:176334 LRULVYSBRWUVGR-FCHUYYIVSA-N	GSK2879552 4-{[4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]methyl}benzoic acid GSK 2879552 GSK-2879552