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SummaryGeometryRelated PDB entries

93O

Summary
Name:2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Formula:C27 H26 N2 O7
Formal charge:0
Formula weight:490.505 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
OpenEye OEToolkits2.0.6~{O}3-(2-methoxyethyl) ~{O}5-[(~{E})-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C
InChIInChI1.03InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+
InChIKeyInChI1.03HUTPFIMQINDZDT-DHZHZOJOSA-N
SMILES_CANONICALCACTVS3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O
SMILESCACTVS3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC

218500

PDB entries from 2024-04-17

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