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SummaryGeometryRelated PDB entries

C5U

Summary
Name:dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Formula:C17 H18 N2 O6
Formal charge:0
Formula weight:346.335 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChIKeyInChI1.03HYIMSNHJOBLJNT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C
SMILESCACTVS3.385COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC
SMILESOpenEye OEToolkits2.0.6CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC

218853

PDB entries from 2024-04-24

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