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

Feedback

LY-2090314

	Properties	Image
MNX_ID	MNXM1128815
reference	chebi:167661
formula	C₂₈H₂₅FN₆O₃
global charge	0
mol weight	512.545
InChIKey	HRJWTAWVFDCTGO-UHFFFAOYSA-N
InChI	InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
SMILES	O=C1NC(=O)C(C2=CN=C3C=CC=CN23)=C1C1=CN2CCN(C(=O)N3CCCCC3)CC3=CC(F)=CC1=C32

MNX internals

InChI (mnx)	InChI=1/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
SMILES (mnx)	[CH2:1]1[CH2:3][CH2:7][N:32]([C:28]([N:34]2[CH2:11][CH2:10][N:33]3[CH:16]=[C:20]([C:23]4=[C:24]([C:21]5=[CH:14][N:30]=[C:22]6[CH:6]=[CH:2][CH:5]=[CH:9][N:35]56)[C:27](=[O:37])[N:31]=[C:26]4[OH:36])[C:19]4=[C:25]3[C:17](=[CH:12][C:18]([F:29])=[CH:13]4)[CH2:15]2)=[O:38])[CH2:8][CH2:4]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
reactome:R-ALL-9687669 reactomeM:R-ALL-9687669 CHEBI:167661 chebi:167661 HRJWTAWVFDCTGO-UHFFFAOYSA-N	LY-2090314 3-[9-fluoro-1,2,3,4-tetrahydro-2-(1-piperidinylcarbonyl)pyrrolo[3,2,1-jk][1,4]benzodiazepin-7-yl]-4-imidazo[1,2-a]pyridin-3-yl-1H-pyrrole-2,5-dione 3-[9-fluoro-2-(piperidin-1-ylcarbonyl)-1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indol-7-yl]-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione LY 2090314 LY2090314