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

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PD173955

	Properties	Image
MNX_ID	MNXM71172
reference	chebi:49791
formula	C₂₁H₁₆Cl₂N₄OS
global charge	0
mol weight	443.359
InChIKey	VAARYSWULJUGST-UHFFFAOYSA-N
InChI	InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
SMILES	CSC1=CC(NC2=NC3=C(C=N2)C=C(C2=C(Cl)C=CC=C2Cl)C(=O)N3C)=CC=C1

MNX internals

InChI (mnx)	InChI=1/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
SMILES (mnx)	[CH3:1][N:27]1[C:19]2=[N:26][C:21](=[N:25][C:13]3=[CH:10][C:14]([S:29][CH3:2])=[CH:6][CH:3]=[CH:5]3)[NH:24][CH:11]=[C:12]2[CH:9]=[C:15]([C:18]2=[C:16]([Cl:22])[CH:7]=[CH:4][CH:8]=[C:17]2[Cl:23])[C:20]1=[O:28]

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:49791 chebi:49791 VAARYSWULJUGST-UHFFFAOYSA-N	PD173955 6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one 6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylthio)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
chebi:38931 chebi:49790	secondary/obsolete/fantasy identifier