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SummaryGeometryRelated PDB entries

A1AC8

Summary
Name:(3R)-1-benzylpiperidin-3-yl methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Formula:C28 H31 N3 O6
Formal charge:0
Formula weight:505.562 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3R)-1-benzylpiperidin-3-yl methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
OpenEye OEToolkits3.1.0.0~{O}3-methyl ~{O}5-[(3~{R})-1-(phenylmethyl)piperidin-3-yl] (4~{R})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52[O-][N+](=O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
InChIInChI1.06InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1
InChIKeyInChI1.06QZVNQOLPLYWLHQ-ZEQKJWHPSA-N
SMILES_CANONICALCACTVS3.385COC(=O)C1=C(C)NC(=C([C@@H]1c2cccc(c2)[N+]([O-])=O)C(=O)O[C@@H]3CCCN(C3)Cc4ccccc4)C
SMILESCACTVS3.385COC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)O[CH]3CCCN(C3)Cc4ccccc4)C
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC
SMILESOpenEye OEToolkits3.1.0.0CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC

254917

PDB entries from 2026-06-10

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