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SummaryGeometryRelated PDB entries

06X

Summary
Name:Amlodipine
Synonyms:O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Formula:C20 H25 Cl N2 O5
Formal charge:0
Formula weight:408.876 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.2O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
InChIKeyInChI1.03HTIQEAQVCYTUBX-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.370CCOC(=O)C1=C(COCCN)NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)C
SMILESCACTVS3.370CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
SMILES_CANONICALOpenEye OEToolkits1.7.2CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
SMILESOpenEye OEToolkits1.7.2CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN

218853

PDB entries from 2024-04-24

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