data_93R # _chem_comp.id 93R _chem_comp.name "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate" _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-11 _chem_comp.pdbx_modified_date 2019-03-08 _chem_comp.pdbx_ambiguous_flag N _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 93R _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5YXD _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 93R O1 O1 O 0 1 N N N 7.385 14.813 -12.714 1.348 -2.360 1.929 O1 93R 1 93R O2 O2 O 0 1 N N N 4.384 12.145 -16.373 -2.573 1.682 -1.184 O2 93R 2 93R O3 O3 O 0 1 N N N 2.138 12.763 -16.597 -3.323 1.486 0.897 O3 93R 3 93R C14 C1 C 0 1 N N N 3.434 12.843 -15.929 -2.674 1.004 -0.181 C14 93R 4 93R C15 C2 C 0 1 N N N 1.495 11.504 -16.845 -3.876 2.825 0.789 C15 93R 5 93R C6 C3 C 0 1 Y N N 3.577 13.779 -14.742 -2.087 -0.349 -0.144 C6 93R 6 93R C5 C4 C 0 1 Y N N 2.432 14.269 -13.909 -2.832 -1.458 -0.545 C5 93R 7 93R C16 C5 C 0 1 N N N 0.975 13.924 -14.122 -4.249 -1.266 -1.021 C16 93R 8 93R N N1 N 0 1 Y N N 2.643 15.090 -12.874 -2.316 -2.670 -0.516 N 93R 9 93R C4 C6 C 0 1 Y N N 3.835 15.546 -12.493 -1.084 -2.902 -0.110 C4 93R 10 93R C17 C7 C 0 1 N N N 3.927 16.466 -11.292 -0.560 -4.315 -0.103 C17 93R 11 93R C7 C8 C 0 1 Y N N 4.960 14.211 -14.390 -0.760 -0.543 0.294 C7 93R 12 93R C3 C9 C 0 1 Y N N 5.070 15.138 -13.234 -0.257 -1.860 0.311 C3 93R 13 93R C2 C10 C 0 1 N N N 6.470 15.588 -12.832 1.122 -2.131 0.758 C2 93R 14 93R O O4 O 0 1 N N N 6.847 16.952 -12.589 2.132 -2.124 -0.134 O 93R 15 93R C1 C11 C 0 1 N N N 8.069 17.404 -13.188 3.464 -2.399 0.376 C1 93R 16 93R C C12 C 0 1 N N N 7.991 17.380 -14.712 4.471 -2.348 -0.775 C 93R 17 93R C8 C13 C 0 1 Y N N 5.572 14.834 -15.578 0.075 0.599 0.725 C8 93R 18 93R C13 C14 C 0 1 Y N N 6.732 14.269 -16.124 0.078 1.000 2.062 C13 93R 19 93R C12 C15 C 0 1 Y N N 7.302 14.859 -17.248 0.860 2.065 2.458 C12 93R 20 93R C11 C16 C 0 1 Y N N 6.735 15.996 -17.872 1.642 2.736 1.534 C11 93R 21 93R C10 C17 C 0 1 Y N N 5.557 16.622 -17.399 1.645 2.345 0.207 C10 93R 22 93R CL CL1 CL 0 0 N N N 4.686 18.087 -18.081 2.629 3.193 -0.944 CL 93R 23 93R C9 C18 C 0 1 Y N N 4.937 16.041 -16.204 0.870 1.276 -0.203 C9 93R 24 93R CL1 CL2 CL 0 0 N N N 3.460 16.932 -15.647 0.875 0.785 -1.868 CL1 93R 25 93R H1 H1 H 0 1 N N N 0.536 11.676 -17.355 -4.370 3.090 1.723 H1 93R 26 93R H2 H2 H 0 1 N N N 2.142 10.881 -17.480 -3.073 3.534 0.588 H2 93R 27 93R H3 H3 H 0 1 N N N 1.315 10.990 -15.889 -4.599 2.854 -0.026 H3 93R 28 93R H4 H4 H 0 1 N N N 0.363 14.431 -13.362 -4.251 -1.100 -2.099 H4 93R 29 93R H5 H5 H 0 1 N N N 0.663 14.254 -15.124 -4.834 -2.157 -0.791 H5 93R 30 93R H6 H6 H 0 1 N N N 0.840 12.836 -14.035 -4.688 -0.404 -0.520 H6 93R 31 93R H7 H7 H 0 1 N N N 2.921 16.635 -10.881 -0.094 -4.535 -1.063 H7 93R 32 93R H8 H8 H 0 1 N N N 4.564 16.003 -10.524 0.178 -4.424 0.692 H8 93R 33 93R H9 H9 H 0 1 N N N 4.363 17.428 -11.600 -1.384 -5.007 0.069 H9 93R 34 93R H10 H10 H 0 1 N N N 8.890 16.748 -12.862 3.728 -1.651 1.123 H10 93R 35 93R H11 H11 H 0 1 N N N 8.269 18.434 -12.857 3.481 -3.389 0.831 H11 93R 36 93R H12 H12 H 0 1 N N N 8.944 17.732 -15.134 4.207 -3.096 -1.522 H12 93R 37 93R H13 H13 H 0 1 N N N 7.797 16.352 -15.053 4.453 -1.358 -1.230 H13 93R 38 93R H14 H14 H 0 1 N N N 7.176 18.038 -15.048 5.470 -2.554 -0.392 H14 93R 39 93R H15 H15 H 0 1 N N N 7.176 13.390 -15.680 -0.531 0.478 2.784 H15 93R 40 93R H16 H16 H 0 1 N N N 8.207 14.435 -17.658 0.862 2.376 3.492 H16 93R 41 93R H17 H17 H 0 1 N N N 7.222 16.403 -18.746 2.248 3.572 1.850 H17 93R 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 93R CL C10 SING N N 1 93R C11 C10 DOUB Y N 2 93R C11 C12 SING Y N 3 93R C10 C9 SING Y N 4 93R C12 C13 DOUB Y N 5 93R C15 O3 SING N N 6 93R O3 C14 SING N N 7 93R O2 C14 DOUB N N 8 93R C9 CL1 SING N N 9 93R C9 C8 DOUB Y N 10 93R C13 C8 SING Y N 11 93R C14 C6 SING N N 12 93R C8 C7 SING N N 13 93R C6 C7 DOUB Y N 14 93R C6 C5 SING Y N 15 93R C C1 SING N N 16 93R C7 C3 SING Y N 17 93R C16 C5 SING N N 18 93R C5 N DOUB Y N 19 93R C3 C2 SING N N 20 93R C3 C4 DOUB Y N 21 93R C1 O SING N N 22 93R N C4 SING Y N 23 93R C2 O1 DOUB N N 24 93R C2 O SING N N 25 93R C4 C17 SING N N 26 93R C15 H1 SING N N 27 93R C15 H2 SING N N 28 93R C15 H3 SING N N 29 93R C16 H4 SING N N 30 93R C16 H5 SING N N 31 93R C16 H6 SING N N 32 93R C17 H7 SING N N 33 93R C17 H8 SING N N 34 93R C17 H9 SING N N 35 93R C1 H10 SING N N 36 93R C1 H11 SING N N 37 93R C H12 SING N N 38 93R C H13 SING N N 39 93R C H14 SING N N 40 93R C13 H15 SING N N 41 93R C12 H16 SING N N 42 93R C11 H17 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 93R SMILES ACDLabs 12.01 "O=C(c1c(nc(c(C(=O)OC)c1c2cccc(c2Cl)Cl)C)C)OCC" 93R InChI InChI 1.03 "InChI=1S/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" 93R InChIKey InChI 1.03 REQRUBNOOIAHMG-UHFFFAOYSA-N 93R SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl" 93R SMILES CACTVS 3.385 "CCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2cccc(Cl)c2Cl" 93R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1c(nc(c(c1c2cccc(c2Cl)Cl)C(=O)OC)C)C" 93R SMILES "OpenEye OEToolkits" 2.0.6 "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 93R "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate" 93R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{O}5-ethyl ~{O}3-methyl 4-[2,3-bis(chloranyl)phenyl]-2,6-dimethyl-pyridine-3,5-dicarboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 93R "Create component" 2017-12-11 PDBJ 93R "Initial release" 2019-03-13 RCSB ##