data_93O # _chem_comp.id 93O _chem_comp.name "2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N2 O7" _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 490.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93O _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 5YXB _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 93O C1 C1 C 0 1 Y N N -36.615 20.073 -20.581 -3.126 -0.796 2.447 C1 93O 1 93O C2 C2 C 0 1 Y N N -36.354 19.195 -21.767 -2.799 -0.225 1.216 C2 93O 2 93O C3 C3 C 0 1 Y N N -36.967 17.946 -22.113 -1.515 0.331 1.043 C3 93O 3 93O C4 C4 C 0 1 Y N N -37.929 17.748 -21.017 -0.622 0.281 2.134 C4 93O 4 93O C5 C5 C 0 1 Y N N -38.128 18.669 -19.809 -1.045 -0.313 3.323 C5 93O 5 93O C6 C6 C 0 1 N N N -39.146 18.262 -18.802 -0.102 -0.375 4.497 C6 93O 6 93O C8 C7 C 0 1 N N N -36.614 15.097 -22.393 3.062 0.692 1.502 C8 93O 7 93O C9 C8 C 0 1 N N N -36.920 13.755 -23.056 4.066 -0.319 1.012 C9 93O 8 93O C11 C9 C 0 1 Y N N -37.597 12.327 -24.937 5.921 -0.977 -0.412 C11 93O 9 93O C14 C10 C 0 1 Y N N -38.327 9.634 -25.319 7.773 -2.832 -1.306 C14 93O 10 93O C15 C11 C 0 1 Y N N -37.010 10.058 -25.553 6.866 -3.183 -0.322 C15 93O 11 93O C16 C12 C 0 1 Y N N -36.656 11.389 -25.358 5.940 -2.264 0.127 C16 93O 12 93O C17 C13 C 0 1 Y N N -37.452 17.752 -23.574 -1.118 0.949 -0.241 C17 93O 13 93O C18 C14 C 0 1 Y N N -38.468 16.861 -23.902 -0.842 2.316 -0.306 C18 93O 14 93O C19 C15 C 0 1 Y N N -38.908 16.614 -25.150 -0.472 2.885 -1.506 C19 93O 15 93O C20 C16 C 0 1 Y N N -38.409 17.236 -26.251 -0.373 2.105 -2.644 C20 93O 16 93O O4 O1 O 0 1 N N N -35.757 20.392 -23.584 -4.543 0.734 -0.002 O4 93O 17 93O C23 C17 C 0 1 N N N -35.402 19.595 -22.813 -3.780 -0.205 0.115 C23 93O 18 93O O5 O2 O 0 1 N N N -34.161 19.076 -23.166 -3.831 -1.227 -0.762 O5 93O 19 93O C24 C18 C 0 1 N N N -33.561 19.460 -24.397 -4.821 -1.140 -1.820 C24 93O 20 93O C25 C19 C 0 1 N N N -33.014 20.809 -24.060 -4.728 -2.381 -2.709 C25 93O 21 93O O6 O3 O 0 1 N N N -31.714 20.876 -24.550 -5.087 -3.538 -1.950 O6 93O 22 93O C26 C20 C 0 1 N N N -31.710 20.687 -25.935 -5.033 -4.759 -2.691 C26 93O 23 93O C22 C21 C 0 1 Y N N -36.943 18.338 -24.726 -1.011 0.166 -1.391 C22 93O 24 93O C21 C22 C 0 1 Y N N -37.394 18.126 -26.011 -0.645 0.749 -2.587 C21 93O 25 93O N1 N1 N 1 1 N N N -39.916 15.698 -25.258 -0.180 4.334 -1.577 N1 93O 26 93O O3 O4 O -1 1 N N N -41.211 16.182 -25.333 -0.266 5.023 -0.576 O3 93O 27 93O O2 O5 O 0 1 N N N -39.669 14.317 -25.341 0.147 4.839 -2.636 O2 93O 28 93O N N2 N 0 1 Y N N -37.491 19.830 -19.603 -2.256 -0.820 3.436 N 93O 29 93O C C23 C 0 1 N N N -35.796 21.281 -20.598 -4.496 -1.390 2.649 C 93O 30 93O C7 C24 C 0 1 N N N -38.636 16.413 -21.152 0.736 0.845 2.018 C7 93O 31 93O O O6 O 0 1 N N N -39.799 16.177 -20.836 0.937 2.007 2.307 O 93O 32 93O O1 O7 O 0 1 N N N -37.900 15.271 -21.736 1.753 0.070 1.592 O1 93O 33 93O C10 C25 C 0 1 N N N -37.204 13.660 -24.411 4.937 0.015 0.069 C10 93O 34 93O C13 C26 C 0 1 Y N N -39.271 10.554 -24.877 7.756 -1.559 -1.848 C13 93O 35 93O C12 C27 C 0 1 Y N N -38.905 11.874 -24.658 6.839 -0.629 -1.403 C12 93O 36 93O H1 H1 H 0 1 N N N -39.208 19.026 -18.013 -0.225 0.519 5.109 H1 93O 37 93O H2 H2 H 0 1 N N N -40.126 18.160 -19.292 -0.325 -1.258 5.096 H2 93O 38 93O H3 H3 H 0 1 N N N -38.857 17.298 -18.357 0.925 -0.430 4.136 H3 93O 39 93O H4 H4 H 0 1 N N N -35.782 15.032 -21.677 3.361 1.053 2.486 H4 93O 40 93O H5 H5 H 0 1 N N N -36.406 15.890 -23.126 3.020 1.530 0.806 H5 93O 41 93O H6 H6 H 0 1 N N N -36.915 12.858 -22.455 4.076 -1.316 1.427 H6 93O 42 93O H7 H7 H 0 1 N N N -38.605 8.603 -25.481 8.493 -3.556 -1.657 H7 93O 43 93O H8 H8 H 0 1 N N N -36.268 9.348 -25.886 6.882 -4.180 0.094 H8 93O 44 93O H9 H9 H 0 1 N N N -35.637 11.700 -25.535 5.233 -2.539 0.895 H9 93O 45 93O H10 H10 H 0 1 N N N -38.941 16.325 -23.092 -0.919 2.926 0.582 H10 93O 46 93O H11 H11 H 0 1 N N N -38.786 17.043 -27.245 -0.088 2.556 -3.583 H11 93O 47 93O H12 H12 H 0 1 N N N -34.306 19.520 -25.205 -5.817 -1.080 -1.382 H12 93O 48 93O H13 H13 H 0 1 N N N -32.760 18.764 -24.687 -4.634 -0.249 -2.420 H13 93O 49 93O H14 H14 H 0 1 N N N -33.010 20.949 -22.969 -5.409 -2.275 -3.553 H14 93O 50 93O H15 H15 H 0 1 N N N -33.631 21.590 -24.528 -3.708 -2.490 -3.076 H15 93O 51 93O H16 H16 H 0 1 N N N -30.677 20.742 -26.310 -5.720 -4.702 -3.536 H16 93O 52 93O H17 H17 H 0 1 N N N -32.134 19.700 -26.171 -4.018 -4.916 -3.059 H17 93O 53 93O H18 H18 H 0 1 N N N -32.316 21.470 -26.414 -5.319 -5.589 -2.045 H18 93O 54 93O H19 H19 H 0 1 N N N -36.117 19.023 -24.603 -1.218 -0.893 -1.346 H19 93O 55 93O H20 H20 H 0 1 N N N -36.946 18.664 -26.833 -0.567 0.146 -3.479 H20 93O 56 93O H21 H21 H 0 1 N N N -36.030 21.895 -19.716 -5.173 -0.622 3.024 H21 93O 57 93O H22 H22 H 0 1 N N N -34.732 21.003 -20.580 -4.870 -1.772 1.699 H22 93O 58 93O H23 H23 H 0 1 N N N -36.009 21.855 -21.512 -4.436 -2.205 3.370 H23 93O 59 93O H24 H24 H 0 1 N N N -37.142 14.522 -25.059 4.927 1.012 -0.346 H24 93O 60 93O H25 H25 H 0 1 N N N -40.290 10.241 -24.704 8.467 -1.291 -2.615 H25 93O 61 93O H26 H26 H 0 1 N N N -39.634 12.568 -24.267 6.832 0.367 -1.822 H26 93O 62 # # 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 93O C20 C21 DOUB Y N 1 93O C20 C19 SING Y N 2 93O C21 C22 SING Y N 3 93O C26 O6 SING N N 4 93O C15 C16 DOUB Y N 5 93O C15 C14 SING Y N 6 93O C16 C11 SING Y N 7 93O O2 N1 DOUB N N 8 93O O3 N1 SING N N 9 93O C14 C13 DOUB Y N 10 93O N1 C19 SING N N 11 93O C19 C18 DOUB Y N 12 93O C11 C12 DOUB Y N 13 93O C11 C10 SING N N 14 93O C13 C12 SING Y N 15 93O C22 C17 DOUB Y N 16 93O O6 C25 SING N N 17 93O C10 C9 DOUB N E 18 93O C24 C25 SING N N 19 93O C24 O5 SING N N 20 93O C18 C17 SING Y N 21 93O O4 C23 DOUB N N 22 93O C17 C3 SING N N 23 93O O5 C23 SING N N 24 93O C9 C8 SING N N 25 93O C23 C2 SING N N 26 93O C8 O1 SING N N 27 93O C3 C2 DOUB Y N 28 93O C3 C4 SING Y N 29 93O C2 C1 SING Y N 30 93O O1 C7 SING N N 31 93O C7 C4 SING N N 32 93O C7 O DOUB N N 33 93O C4 C5 DOUB Y N 34 93O C C1 SING N N 35 93O C1 N DOUB Y N 36 93O C5 N SING Y N 37 93O C5 C6 SING N N 38 93O C6 H1 SING N N 39 93O C6 H2 SING N N 40 93O C6 H3 SING N N 41 93O C8 H4 SING N N 42 93O C8 H5 SING N N 43 93O C9 H6 SING N N 44 93O C14 H7 SING N N 45 93O C15 H8 SING N N 46 93O C16 H9 SING N N 47 93O C18 H10 SING N N 48 93O C20 H11 SING N N 49 93O C24 H12 SING N N 50 93O C24 H13 SING N N 51 93O C25 H14 SING N N 52 93O C25 H15 SING N N 53 93O C26 H16 SING N N 54 93O C26 H17 SING N N 55 93O C26 H18 SING N N 56 93O C22 H19 SING N N 57 93O C21 H20 SING N N 58 93O C H21 SING N N 59 93O C H22 SING N N 60 93O C H23 SING N N 61 93O C10 H24 SING N N 62 93O C13 H25 SING N N 63 93O C12 H26 SING N N 64 # # 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 93O SMILES ACDLabs 12.01 "c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C" 93O InChI InChI 1.03 "InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+" 93O InChIKey InChI 1.03 HUTPFIMQINDZDT-DHZHZOJOSA-N 93O SMILES_CANONICAL CACTVS 3.385 "COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O" 93O SMILES CACTVS 3.385 "COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O" 93O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC" 93O SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC" # # 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 93O "SYSTEMATIC NAME" ACDLabs 12.01 "2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate" 93O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{O}3-(2-methoxyethyl) ~{O}5-[(~{E})-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)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 93O "Create component" 2017-12-11 PDBJ 93O "Initial release" 2019-03-13 RCSB ##