data_C8U # _chem_comp.id C8U _chem_comp.name "methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-16 _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 356.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C8U _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 6JP8 _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 C8U C13 C1 C 0 1 Y N N 163.240 189.047 173.475 0.100 -0.161 -2.120 C13 C8U 1 C8U C15 C2 C 0 1 Y N N 161.403 189.330 171.972 2.323 -0.614 -2.886 C15 C8U 2 C8U C17 C3 C 0 1 Y N N 163.002 191.092 172.253 1.856 -0.550 -0.539 C17 C8U 3 C8U C22 C4 C 0 1 N N N 164.549 192.184 176.074 -0.269 2.400 0.654 C22 C8U 4 C8U C01 C5 C 0 1 N N N 165.147 189.710 177.705 -2.848 2.889 -0.285 C01 C8U 5 C8U C02 C6 C 0 1 N N N 165.112 189.618 176.183 -2.293 1.490 -0.211 C02 C8U 6 C8U C03 C7 C 0 1 N N N 164.898 190.883 175.366 -1.041 1.291 0.243 C03 C8U 7 C8U C04 C8 C 0 1 N N S 164.971 190.819 173.843 -0.449 -0.087 0.322 C04 C8U 8 C8U C05 C9 C 0 1 N N N 165.991 189.794 173.355 -1.519 -1.136 0.223 C05 C8U 9 C8U C06 C10 C 0 1 N N N 166.317 188.596 174.239 -2.725 -0.856 -0.217 C06 C8U 10 C8U N07 N1 N 0 1 N N N 165.675 188.460 175.526 -3.064 0.433 -0.601 N07 C8U 11 C8U C08 C11 C 0 1 N N N 167.091 187.418 173.655 -3.758 -1.950 -0.300 C08 C8U 12 C8U N09 N2 N 1 1 N N N 166.874 190.130 172.255 -1.206 -2.524 0.632 N09 C8U 13 C8U O10 O1 O 0 1 N N N 166.776 189.572 171.231 -1.466 -2.899 1.762 O10 C8U 14 C8U O11 O2 O -1 1 N N N 167.847 191.124 172.410 -0.690 -3.291 -0.160 O11 C8U 15 C8U C12 C12 C 0 1 Y N N 163.703 190.314 173.165 0.529 -0.271 -0.810 C12 C8U 16 C8U C14 C13 C 0 1 Y N N 162.095 188.555 172.879 0.996 -0.335 -3.158 C14 C8U 17 C8U C16 C14 C 0 1 Y N N 161.856 190.593 171.659 2.753 -0.719 -1.577 C16 C8U 18 C8U C18 C15 C 0 1 N N N 163.449 192.495 171.858 2.324 -0.670 0.889 C18 C8U 19 C8U F19 F1 F 0 1 N N N 162.345 193.221 171.569 2.087 0.534 1.560 F19 C8U 20 C8U F20 F2 F 0 1 N N N 164.222 192.419 170.746 1.625 -1.703 1.523 F20 C8U 21 C8U F21 F3 F 0 1 N N N 164.125 193.132 172.848 3.694 -0.954 0.908 F21 C8U 22 C8U O23 O3 O 0 1 N N N 165.158 192.521 177.025 -0.157 2.658 1.839 O23 C8U 23 C8U O24 O4 O 0 1 N N N 163.506 192.980 175.605 0.345 3.173 -0.266 O24 C8U 24 C8U C25 C16 C 0 1 N N N 163.745 194.349 175.737 1.109 4.278 0.221 C25 C8U 25 C8U H1 H1 H 0 1 N N N 163.777 188.439 174.188 -0.936 0.057 -2.332 H1 C8U 26 C8U H2 H2 H 0 1 N N N 160.506 188.947 171.507 3.023 -0.750 -3.697 H2 C8U 27 C8U H3 H3 H 0 1 N N N 165.309 188.708 178.130 -2.686 3.292 -1.284 H3 C8U 28 C8U H4 H4 H 0 1 N N N 165.966 190.376 178.013 -3.917 2.868 -0.070 H4 C8U 29 C8U H5 H5 H 0 1 N N N 164.190 190.112 178.070 -2.343 3.520 0.447 H5 C8U 30 C8U H6 H6 H 0 1 N N N 165.230 191.812 173.446 0.076 -0.199 1.270 H6 C8U 31 C8U H9 H9 H 0 1 N N N 165.620 187.562 175.964 -3.847 0.584 -1.154 H9 C8U 32 C8U H10 H10 H 0 1 N N N 167.234 186.652 174.431 -4.243 -2.067 0.670 H10 C8U 33 C8U H11 H11 H 0 1 N N N 166.526 186.988 172.815 -4.505 -1.689 -1.050 H11 C8U 34 C8U H12 H12 H 0 1 N N N 168.072 187.765 173.297 -3.274 -2.886 -0.579 H12 C8U 35 C8U H13 H13 H 0 1 N N N 161.742 187.564 173.123 0.660 -0.254 -4.181 H13 C8U 36 C8U H14 H14 H 0 1 N N N 161.314 191.197 170.946 3.789 -0.937 -1.365 H14 C8U 37 C8U H15 H15 H 0 1 N N N 162.883 194.911 175.348 1.548 4.815 -0.620 H15 C8U 38 C8U H16 H16 H 0 1 N N N 163.894 194.594 176.799 0.460 4.950 0.782 H16 C8U 39 C8U H17 H17 H 0 1 N N N 164.647 194.620 175.168 1.903 3.912 0.872 H17 C8U 40 # # 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 C8U F20 C18 SING N N 1 C8U O10 N09 DOUB N N 2 C8U F19 C18 SING N N 3 C8U C16 C15 DOUB Y N 4 C8U C16 C17 SING Y N 5 C8U C18 C17 SING N N 6 C8U C18 F21 SING N N 7 C8U C15 C14 SING Y N 8 C8U C17 C12 DOUB Y N 9 C8U N09 O11 SING N N 10 C8U N09 C05 SING N N 11 C8U C14 C13 DOUB Y N 12 C8U C12 C13 SING Y N 13 C8U C12 C04 SING N N 14 C8U C05 C04 SING N N 15 C8U C05 C06 DOUB N N 16 C8U C08 C06 SING N N 17 C8U C04 C03 SING N N 18 C8U C06 N07 SING N N 19 C8U C03 C22 SING N N 20 C8U C03 C02 DOUB N N 21 C8U N07 C02 SING N N 22 C8U O24 C25 SING N N 23 C8U O24 C22 SING N N 24 C8U C22 O23 DOUB N N 25 C8U C02 C01 SING N N 26 C8U C13 H1 SING N N 27 C8U C15 H2 SING N N 28 C8U C01 H3 SING N N 29 C8U C01 H4 SING N N 30 C8U C01 H5 SING N N 31 C8U C04 H6 SING N N 32 C8U N07 H9 SING N N 33 C8U C08 H10 SING N N 34 C8U C08 H11 SING N N 35 C8U C08 H12 SING N N 36 C8U C14 H13 SING N N 37 C8U C16 H14 SING N N 38 C8U C25 H15 SING N N 39 C8U C25 H16 SING N N 40 C8U C25 H17 SING N N 41 # # 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 C8U InChI InChI 1.03 "InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1" C8U InChIKey InChI 1.03 ZFLWDHHVRRZMEI-ZDUSSCGKSA-N C8U SMILES_CANONICAL CACTVS 3.385 "COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N](=O)=O)C" C8U SMILES CACTVS 3.385 "COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N](=O)=O)C" C8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC" C8U SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC" # _pdbx_chem_comp_identifier.comp_id C8U _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 "methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C8U "Create component" 2019-04-16 PDBJ C8U "Initial release" 2019-06-12 RCSB ##