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SummaryGeometryRelated PDB entries

490

Summary
Name:1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
Formula:C25 H23 N5 O2
Formal charge:0
Formula weight:425.482 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
OpenEye OEToolkits1.9.21-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C5C=CC(c1cn(nc1COc4ccc(c3cccc2n(cnc23)C)cc4)C)=CN5C
InChIInChI1.03InChI=1S/C25H23N5O2/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2/h4-14,16H,15H2,1-3H3
InChIKeyInChI1.03NFDOFMKFLYRKFC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
SMILESCACTVS3.385Cn1cc(c(COc2ccc(cc2)c3cccc4n(C)cnc34)n1)C5=CN(C)C(=O)C=C5
SMILES_CANONICALOpenEye OEToolkits1.9.2Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C
SMILESOpenEye OEToolkits1.9.2Cn1cc(c(n1)COc2ccc(cc2)c3cccc4c3ncn4C)C5=CN(C(=O)C=C5)C

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PDB entries from 2024-07-10

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