data_225
# 
_chem_comp.id                                    225 
_chem_comp.name                                  FELODIPINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Cl2 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ETHYL METHYL 4-(2,3-DICHLOROPHENYL)-2,6-DIMETHYLPYRIDINE-3,5-DICARBOXYLATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        382.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     225 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
225 C15  C15  C  0 1 N N N 45.660 15.639 -27.955 1.264  -3.395 6.423  C15  225 1  
225 C14  C14  C  0 1 N N N 46.132 14.285 -27.418 1.608  -1.965 6.065  C14  225 2  
225 O2   O2   O  0 1 N N N 47.181 14.472 -26.450 0.571  -1.429 5.237  O2   225 3  
225 C13  C13  C  0 1 N N N 47.695 13.381 -25.808 0.725  -0.137 4.821  C13  225 4  
225 O1   O1   O  0 1 N N N 47.249 12.251 -26.016 1.687  0.580  5.112  O1   225 5  
225 C2   C2   C  0 1 Y N N 48.813 13.600 -24.771 -0.395 0.291  3.988  C2   225 6  
225 C1   C1   C  0 1 Y N N 49.847 12.686 -24.513 -1.512 0.878  4.561  C1   225 7  
225 C12  C12  C  0 1 N N N 50.310 11.602 -25.495 -1.588 1.085  6.039  C12  225 8  
225 N1   N1   N  0 1 Y N N 50.545 12.776 -23.362 -2.588 1.301  3.860  N1   225 9  
225 C5   C5   C  0 1 Y N N 50.363 13.675 -22.373 -2.540 1.125  2.521  C5   225 10 
225 C18  C18  C  0 1 N N N 51.395 13.664 -21.239 -3.740 1.600  1.768  C18  225 11 
225 C4   C4   C  0 1 Y N N 49.337 14.625 -22.486 -1.472 0.549  1.852  C4   225 12 
225 C16  C16  C  0 1 N N N 48.591 15.227 -21.280 -1.503 0.398  0.401  C16  225 13 
225 O3   O3   O  0 1 N N N 48.627 14.665 -20.184 -1.088 1.247  -0.395 O3   225 14 
225 O4   O4   O  0 1 N N N 47.858 16.365 -21.457 -2.048 -0.801 0.037  O4   225 15 
225 C17  C17  C  0 1 N N N 47.171 16.917 -20.325 -2.133 -1.068 -1.367 C17  225 16 
225 C3   C3   C  0 1 Y N N 48.817 14.891 -23.918 -0.381 0.126  2.606  C3   225 17 
225 C6   C6   C  0 1 Y N N 49.286 16.196 -24.608 0.764  -0.484 1.955  C6   225 18 
225 C7   C7   C  0 1 Y N N 50.626 16.299 -25.013 1.796  0.355  1.536  C7   225 19 
225 C8   C8   C  0 1 Y N N 51.128 17.425 -25.665 2.919  -0.182 0.905  C8   225 20 
225 C9   C9   C  0 1 Y N N 50.259 18.487 -25.919 3.008  -1.558 0.693  C9   225 21 
225 C10  C10  C  0 1 Y N N 48.922 18.421 -25.521 1.975  -2.397 1.112  C10  225 22 
225 CL1  CL1  CL 0 0 N N N 47.978 19.841 -25.818 2.154  -4.092 0.813  CL1  225 23 
225 C11  C11  C  0 1 Y N N 48.426 17.280 -24.871 0.853  -1.860 1.743  C11  225 24 
225 CL2  CL2  CL 0 0 N N N 46.748 17.251 -24.433 -0.436 -2.901 2.272  CL2  225 25 
225 H151 1H15 H  0 0 N N N 45.547 16.346 -27.120 2.039  -3.836 7.056  H151 225 26 
225 H152 2H15 H  0 0 N N N 46.401 16.029 -28.668 0.307  -3.441 6.951  H152 225 27 
225 H153 3H15 H  0 0 N N N 44.692 15.514 -28.463 1.159  -4.004 5.519  H153 225 28 
225 H141 1H14 H  0 0 N N N 45.286 13.770 -26.940 2.554  -1.923 5.517  H141 225 29 
225 H142 2H14 H  0 0 N N N 46.517 13.682 -28.253 1.690  -1.352 6.968  H142 225 30 
225 H121 1H12 H  0 0 N N N 50.421 12.039 -26.498 -0.658 1.532  6.407  H121 225 31 
225 H122 2H12 H  0 0 N N N 51.277 11.196 -25.163 -2.423 1.745  6.303  H122 225 32 
225 H123 3H12 H  0 0 N N N 49.564 10.794 -25.527 -1.753 0.136  6.563  H123 225 33 
225 H181 1H18 H  0 0 N N N 52.409 13.661 -21.665 -4.589 0.931  1.948  H181 225 34 
225 H182 2H18 H  0 0 N N N 51.262 14.560 -20.614 -4.023 2.614  2.075  H182 225 35 
225 H183 3H18 H  0 0 N N N 51.254 12.763 -20.624 -3.543 1.635  0.690  H183 225 36 
225 H171 1H17 H  0 0 N N N 47.882 17.058 -19.497 -2.864 -1.861 -1.544 H171 225 37 
225 H172 2H17 H  0 0 N N N 46.731 17.887 -20.600 -1.152 -1.371 -1.741 H172 225 38 
225 H173 3H17 H  0 0 N N N 46.373 16.229 -20.009 -2.453 -0.159 -1.883 H173 225 39 
225 H7   H7   H  0 1 N N N 51.294 15.475 -24.812 1.745  1.430  1.693  H7   225 40 
225 H8   H8   H  0 1 N N N 52.164 17.474 -25.966 3.722  0.470  0.578  H8   225 41 
225 H9   H9   H  0 1 N N N 50.623 19.367 -26.428 3.889  -1.959 0.198  H9   225 42 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
225 C15 C14  SING N N 1  
225 C15 H151 SING N N 2  
225 C15 H152 SING N N 3  
225 C15 H153 SING N N 4  
225 C14 O2   SING N N 5  
225 C14 H141 SING N N 6  
225 C14 H142 SING N N 7  
225 O2  C13  SING N N 8  
225 C13 O1   DOUB N N 9  
225 C13 C2   SING N N 10 
225 C2  C1   DOUB Y N 11 
225 C2  C3   SING Y N 12 
225 C1  C12  SING N N 13 
225 C1  N1   SING Y N 14 
225 C12 H121 SING N N 15 
225 C12 H122 SING N N 16 
225 C12 H123 SING N N 17 
225 N1  C5   DOUB Y N 18 
225 C5  C4   SING Y N 19 
225 C5  C18  SING N N 20 
225 C18 H181 SING N N 21 
225 C18 H182 SING N N 22 
225 C18 H183 SING N N 23 
225 C4  C3   DOUB Y N 24 
225 C4  C16  SING N N 25 
225 C16 O4   SING N N 26 
225 C16 O3   DOUB N N 27 
225 O4  C17  SING N N 28 
225 C17 H171 SING N N 29 
225 C17 H172 SING N N 30 
225 C17 H173 SING N N 31 
225 C3  C6   SING N N 32 
225 C6  C7   DOUB Y N 33 
225 C6  C11  SING Y N 34 
225 C7  C8   SING Y N 35 
225 C7  H7   SING N N 36 
225 C8  C9   DOUB Y N 37 
225 C8  H8   SING N N 38 
225 C9  C10  SING Y N 39 
225 C9  H9   SING N N 40 
225 C10 CL1  SING N N 41 
225 C10 C11  DOUB Y N 42 
225 C11 CL2  SING N N 43 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
225 SMILES           ACDLabs              10.04 O=C(OCC)c1c(c(c(nc1C)C)C(=O)OC)c2cccc(Cl)c2Cl                                                                 
225 InChI            InChI                1.02b InChI=1/C18H17Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8H,5H2,1-4H3 
225 InChIKey         InChI                1.02b REQRUBNOOIAHMG-UHFFFAOYAY                                                                                     
225 SMILES_CANONICAL CACTVS               3.341 CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl                                                                 
225 SMILES           CACTVS               3.341 CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl                                                                 
225 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C                                                                 
225 SMILES           "OpenEye OEToolkits" 1.5.0 CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C                                                                 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
225 "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate"        
225 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "O5-ethyl O3-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-pyridine-3,5-dicarboxylate" 
# 
