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

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MS-417

	Properties	Image
MNX_ID	MNXM158160
reference	chebi:83406
formula	C₂₀H₁₉ClN₄O₂S
global charge	0
mol weight	414.918
InChIKey	GGRCIHACOIMRKY-HNNXBMFYSA-N
InChI	InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
SMILES	COC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=C(SC(C)=C2C)N2C(C)=NN=C12

MNX internals

InChI (mnx)	InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
SMILES (mnx)	[CH3:1][C:10]1=[C:11]([CH3:2])[S:28][C:20]2=[C:17]1[C:18]([C:13]1=[CH:6][CH:8]=[C:14]([Cl:21])[CH:7]=[CH:5]1)=[N:22][C@@H:15]([CH2:9][C:16](=[O:26])[O:27][CH3:4])[C:19]1=[N:24][N:23]=[C:12]([CH3:3])[N:25]12

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:83406 chebi:83406 GGRCIHACOIMRKY-HNNXBMFYSA-N	MS-417 MS417 methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate