data_C5U # _chem_comp.id C5U _chem_comp.name "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-10 _chem_comp.pdbx_modified_date 2019-06-07 _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 346.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C5U _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 6JP5 _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 C5U C10 C1 C 0 1 N N N 166.201 193.079 173.850 2.627 0.472 -0.528 C10 C5U 1 C5U C13 C2 C 0 1 N N N 164.995 193.699 171.950 3.919 -1.336 -1.350 C13 C5U 2 C5U C15 C3 C 0 1 Y N N 163.568 194.406 175.067 0.013 -0.717 0.771 C15 C5U 3 C5U C17 C4 C 0 1 Y N N 161.607 193.961 173.739 0.042 -1.255 3.104 C17 C5U 4 C5U C20 C5 C 0 1 Y N N 163.370 195.776 174.900 -0.222 -2.045 0.467 C20 C5U 5 C5U C24 C6 C 0 1 N N N 166.271 190.245 175.043 2.706 3.065 0.475 C24 C5U 6 C5U O01 O1 O 0 1 N N N 162.698 194.037 178.977 -2.548 0.749 -1.954 O01 C5U 7 C5U C02 C7 C 0 1 N N N 163.323 194.431 178.056 -2.317 0.760 -0.759 C02 C5U 8 C5U O03 O2 O 0 1 N N N 163.276 195.786 177.686 -3.253 0.335 0.114 O03 C5U 9 C5U C04 C8 C 0 1 N N N 162.919 196.656 178.738 -4.494 -0.116 -0.434 C04 C5U 10 C5U C05 C9 C 0 1 N N N 164.198 193.449 177.268 -1.066 1.220 -0.286 C05 C5U 11 C5U C06 C10 C 0 1 N N N 164.814 192.266 178.005 -0.966 2.469 0.202 C06 C5U 12 C5U N07 N1 N 0 1 N N N 165.704 191.394 177.275 0.230 2.948 0.661 N07 C5U 13 C5U C08 C11 C 0 1 N N N 165.702 191.437 175.837 1.401 2.330 0.313 C08 C5U 14 C5U C09 C12 C 0 1 N N N 165.414 192.754 175.129 1.400 1.076 -0.170 C09 C5U 15 C5U O11 O3 O 0 1 N N N 167.143 192.431 173.558 3.669 1.086 -0.396 O11 C5U 16 C5U O12 O4 O 0 1 N N N 165.800 194.134 173.025 2.644 -0.789 -1.010 O12 C5U 17 C5U C14 C13 C 0 1 N N N 164.758 193.892 175.913 0.122 0.301 -0.335 C14 C5U 18 C5U C16 C14 C 0 1 Y N N 162.683 193.501 174.493 0.142 -0.322 2.089 C16 C5U 19 C5U C18 C15 C 0 1 Y N N 161.417 195.330 173.569 -0.187 -2.584 2.800 C18 C5U 20 C5U C19 C16 C 0 1 Y N N 162.295 196.239 174.151 -0.322 -2.978 1.482 C19 C5U 21 C5U N21 N2 N 1 1 N N N 164.293 196.729 175.512 -0.366 -2.467 -0.944 N21 C5U 22 C5U O22 O5 O -1 1 N N N 165.652 196.422 175.614 -0.991 -1.774 -1.726 O22 C5U 23 C5U O23 O6 O 0 1 N N N 163.893 197.756 175.920 0.141 -3.508 -1.323 O23 C5U 24 C5U C25 C17 C 0 1 N N N 164.110 191.742 179.267 -2.187 3.351 0.245 C25 C5U 25 C5U H1 H1 H 0 1 N N N 164.707 194.563 171.334 3.790 -2.352 -1.724 H1 C5U 26 C5U H2 H2 H 0 1 N N N 165.560 192.982 171.336 4.384 -0.722 -2.121 H2 C5U 27 C5U H3 H3 H 0 1 N N N 164.091 193.212 172.343 4.555 -1.353 -0.465 H3 C5U 28 C5U H4 H4 H 0 1 N N N 160.922 193.259 173.287 0.143 -0.946 4.134 H4 C5U 29 C5U H5 H5 H 0 1 N N N 166.412 189.388 175.718 2.516 4.060 0.876 H5 C5U 30 C5U H6 H6 H 0 1 N N N 165.569 189.969 174.243 3.351 2.514 1.159 H6 C5U 31 C5U H7 H7 H 0 1 N N N 167.238 190.527 174.601 3.196 3.152 -0.495 H7 C5U 32 C5U H8 H8 H 0 1 N N N 162.905 197.692 178.369 -5.155 -0.430 0.374 H8 C5U 33 C5U H9 H9 H 0 1 N N N 161.921 196.387 179.113 -4.961 0.695 -0.992 H9 C5U 34 C5U H10 H10 H 0 1 N N N 163.653 196.567 179.552 -4.311 -0.958 -1.101 H10 C5U 35 C5U H13 H13 H 0 1 N N N 166.313 190.769 177.762 0.249 3.729 1.236 H13 C5U 36 C5U H17 H17 H 0 1 N N N 165.482 194.707 176.060 0.135 -0.213 -1.296 H17 C5U 37 C5U H18 H18 H 0 1 N N N 162.830 192.440 174.632 0.321 0.717 2.327 H18 C5U 38 C5U H19 H19 H 0 1 N N N 160.584 195.688 172.982 -0.265 -3.314 3.592 H19 C5U 39 C5U H20 H20 H 0 1 N N N 162.142 197.300 174.021 -0.501 -4.017 1.244 H20 C5U 40 C5U H21 H21 H 0 1 N N N 164.676 190.893 179.677 -2.755 3.143 1.152 H21 C5U 41 C5U H22 H22 H 0 1 N N N 164.058 192.545 180.017 -1.880 4.397 0.240 H22 C5U 42 C5U H23 H23 H 0 1 N N N 163.092 191.414 179.009 -2.810 3.152 -0.627 H23 C5U 43 # # 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 C5U C13 O12 SING N N 1 C5U O12 C10 SING N N 2 C5U O11 C10 DOUB N N 3 C5U C18 C17 SING Y N 4 C5U C18 C19 DOUB Y N 5 C5U C17 C16 DOUB Y N 6 C5U C10 C09 SING N N 7 C5U C19 C20 SING Y N 8 C5U C16 C15 SING Y N 9 C5U C20 C15 DOUB Y N 10 C5U C20 N21 SING N N 11 C5U C24 C08 SING N N 12 C5U C15 C14 SING N N 13 C5U C09 C08 DOUB N N 14 C5U C09 C14 SING N N 15 C5U N21 O22 SING N N 16 C5U N21 O23 DOUB N N 17 C5U C08 N07 SING N N 18 C5U C14 C05 SING N N 19 C5U C05 C06 DOUB N N 20 C5U C05 C02 SING N N 21 C5U N07 C06 SING N N 22 C5U O03 C02 SING N N 23 C5U O03 C04 SING N N 24 C5U C06 C25 SING N N 25 C5U C02 O01 DOUB N N 26 C5U C13 H1 SING N N 27 C5U C13 H2 SING N N 28 C5U C13 H3 SING N N 29 C5U C17 H4 SING N N 30 C5U C24 H5 SING N N 31 C5U C24 H6 SING N N 32 C5U C24 H7 SING N N 33 C5U C04 H8 SING N N 34 C5U C04 H9 SING N N 35 C5U C04 H10 SING N N 36 C5U N07 H13 SING N N 37 C5U C14 H17 SING N N 38 C5U C16 H18 SING N N 39 C5U C18 H19 SING N N 40 C5U C19 H20 SING N N 41 C5U C25 H21 SING N N 42 C5U C25 H22 SING N N 43 C5U C25 H23 SING N N 44 # # 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 C5U InChI InChI 1.03 "InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3" C5U InChIKey InChI 1.03 HYIMSNHJOBLJNT-UHFFFAOYSA-N C5U SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C" C5U SMILES CACTVS 3.385 "COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C" C5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC" C5U SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC" # _pdbx_chem_comp_identifier.comp_id C5U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-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 C5U "Create component" 2019-04-10 PDBJ C5U "Initial release" 2019-06-12 RCSB ##