data_93U # _chem_comp.id 93U _chem_comp.name "2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 N3 O6" _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 477.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 93U _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 5YXJ _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 93U C1 C1 C 0 1 Y N N -15.282 1.827 12.297 -3.343 -2.213 -1.363 C1 93U 1 93U O1 O1 O 0 1 N N N -18.045 -2.736 12.206 0.937 -2.102 1.273 O1 93U 2 93U O2 O2 O 0 1 N N N -20.216 -1.789 17.350 -1.922 4.753 2.235 O2 93U 3 93U C2 C2 C 0 1 Y N N -15.267 0.738 13.318 -2.839 -0.952 -1.043 C2 93U 4 93U C3 C3 C 0 1 Y N N -16.056 -0.492 13.079 -1.842 -0.849 -0.052 C3 93U 5 93U C4 C4 C 0 1 Y N N -16.646 -0.621 11.704 -1.403 -2.036 0.569 C4 93U 6 93U C5 C5 C 0 1 Y N N -16.572 0.519 10.750 -1.971 -3.250 0.178 C5 93U 7 93U O3 O3 O -1 1 N N N -17.993 -2.536 17.391 -3.568 3.437 2.149 O3 93U 8 93U O4 O4 O 0 1 N N N -14.022 1.900 15.036 -4.291 0.859 -1.278 O4 93U 9 93U O5 O5 O 0 1 N N N -14.539 -0.305 15.428 -2.746 0.680 -2.862 O5 93U 10 93U C24 C6 C 0 1 N N N -14.586 0.887 14.630 -3.341 0.252 -1.731 C24 93U 11 93U C25 C7 C 0 1 N N N -13.291 -0.852 15.821 -3.292 1.872 -3.485 C25 93U 12 93U C18 C8 C 0 1 Y N N -17.280 -0.233 13.916 -1.273 0.464 0.324 C18 93U 13 93U C23 C9 C 0 1 Y N N -18.187 0.824 13.676 0.071 0.743 0.073 C23 93U 14 93U C22 C10 C 0 1 Y N N -19.342 1.067 14.452 0.595 1.970 0.426 C22 93U 15 93U C21 C11 C 0 1 Y N N -19.610 0.221 15.500 -0.209 2.921 1.029 C21 93U 16 93U C20 C12 C 0 1 Y N N -18.710 -0.825 15.754 -1.542 2.650 1.281 C20 93U 17 93U N2 N1 N 1 1 N N N -18.943 -1.701 16.817 -2.395 3.674 1.927 N2 93U 18 93U C19 C13 C 0 1 Y N N -17.581 -1.039 14.976 -2.080 1.430 0.928 C19 93U 19 93U C6 C14 C 0 1 N N N -17.195 0.498 9.369 -1.518 -4.527 0.837 C6 93U 20 93U N N2 N 0 1 Y N N -15.913 1.636 11.120 -2.905 -3.295 -0.751 N 93U 21 93U C C15 C 0 1 N N N -14.580 3.138 12.500 -4.410 -2.340 -2.420 C 93U 22 93U C7 C16 C 0 1 N N N -17.357 -1.865 11.299 -0.363 -1.997 1.613 C7 93U 23 93U O O6 O 0 1 N N N -17.285 -2.220 10.170 -0.677 -1.870 2.780 O 93U 24 93U C8 C17 C 0 1 N N N -18.136 -4.120 11.936 1.907 -2.055 2.353 C8 93U 25 93U C9 C18 C 0 1 N N N -17.880 -4.805 13.266 3.318 -2.188 1.777 C9 93U 26 93U N1 N3 N 0 1 N N N -16.593 -5.516 13.245 3.616 -1.021 0.936 N1 93U 27 93U C10 C19 C 0 1 N N N -15.512 -4.495 13.301 3.681 0.206 1.742 C10 93U 28 93U C11 C20 C 0 1 N N N -16.490 -6.491 14.373 4.859 -1.221 0.180 C11 93U 29 93U C12 C21 C 0 1 Y N N -17.403 -7.687 14.196 5.005 -0.125 -0.845 C12 93U 30 93U C17 C22 C 0 1 Y N N -18.601 -7.704 14.866 5.665 1.044 -0.517 C17 93U 31 93U C16 C23 C 0 1 Y N N -19.476 -8.741 14.713 5.798 2.049 -1.457 C16 93U 32 93U C15 C24 C 0 1 Y N N -19.164 -9.812 13.872 5.272 1.884 -2.725 C15 93U 33 93U C14 C25 C 0 1 Y N N -17.948 -9.807 13.179 4.612 0.715 -3.053 C14 93U 34 93U C13 C26 C 0 1 Y N N -17.066 -8.740 13.350 4.484 -0.293 -2.115 C13 93U 35 93U H1 H1 H 0 1 N N N -13.460 -1.757 16.423 -2.722 2.106 -4.384 H1 93U 36 93U H2 H2 H 0 1 N N N -12.706 -1.111 14.926 -4.335 1.697 -3.751 H2 93U 37 93U H3 H3 H 0 1 N N N -12.739 -0.112 16.419 -3.231 2.707 -2.787 H3 93U 38 93U H4 H4 H 0 1 N N N -17.984 1.487 12.848 0.699 0.002 -0.397 H4 93U 39 93U H5 H5 H 0 1 N N N -19.997 1.896 14.227 1.634 2.188 0.231 H5 93U 40 93U H6 H6 H 0 1 N N N -20.489 0.357 16.112 0.206 3.879 1.304 H6 93U 41 93U H7 H7 H 0 1 N N N -16.925 -1.863 15.215 -3.122 1.221 1.122 H7 93U 42 93U H8 H8 H 0 1 N N N -16.997 1.454 8.862 -0.686 -4.951 0.274 H8 93U 43 93U H9 H9 H 0 1 N N N -16.759 -0.325 8.783 -1.197 -4.316 1.857 H9 93U 44 93U H10 H10 H 0 1 N N N -18.281 0.349 9.459 -2.343 -5.239 0.855 H10 93U 45 93U H11 H11 H 0 1 N N N -14.703 3.763 11.603 -3.941 -2.478 -3.394 H11 93U 46 93U H12 H12 H 0 1 N N N -15.013 3.655 13.369 -5.043 -3.199 -2.196 H12 93U 47 93U H13 H13 H 0 1 N N N -13.509 2.957 12.677 -5.017 -1.435 -2.434 H13 93U 48 93U H14 H14 H 0 1 N N N -19.137 -4.374 11.558 1.817 -1.105 2.880 H14 93U 49 93U H15 H15 H 0 1 N N N -17.379 -4.419 11.196 1.718 -2.875 3.046 H15 93U 50 93U H16 H16 H 0 1 N N N -17.862 -4.048 14.064 4.039 -2.242 2.592 H16 93U 51 93U H17 H17 H 0 1 N N N -18.688 -5.526 13.462 3.381 -3.095 1.175 H17 93U 52 93U H19 H19 H 0 1 N N N -14.533 -4.996 13.287 4.466 0.106 2.493 H19 93U 53 93U H20 H20 H 0 1 N N N -15.594 -3.826 12.432 3.903 1.054 1.095 H20 93U 54 93U H21 H21 H 0 1 N N N -15.610 -3.908 14.226 2.724 0.367 2.237 H21 93U 55 93U H22 H22 H 0 1 N N N -15.451 -6.847 14.437 5.708 -1.195 0.863 H22 93U 56 93U H23 H23 H 0 1 N N N -16.759 -5.978 15.308 4.827 -2.187 -0.323 H23 93U 57 93U H24 H24 H 0 1 N N N -18.855 -6.886 15.523 6.075 1.173 0.473 H24 93U 58 93U H25 H25 H 0 1 N N N -20.415 -8.733 15.246 6.313 2.963 -1.201 H25 93U 59 93U H26 H26 H 0 1 N N N -19.854 -10.635 13.758 5.375 2.670 -3.459 H26 93U 60 93U H27 H27 H 0 1 N N N -17.695 -10.622 12.518 4.205 0.584 -4.044 H27 93U 61 93U H28 H28 H 0 1 N N N -16.122 -8.731 12.826 3.969 -1.207 -2.371 H28 93U 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 93U C6 C5 SING N N 1 93U O C7 DOUB N N 2 93U C5 N DOUB Y N 3 93U C5 C4 SING Y N 4 93U N C1 SING Y N 5 93U C7 C4 SING N N 6 93U C7 O1 SING N N 7 93U C4 C3 DOUB Y N 8 93U C8 O1 SING N N 9 93U C8 C9 SING N N 10 93U C1 C SING N N 11 93U C1 C2 DOUB Y N 12 93U C3 C2 SING Y N 13 93U C3 C18 SING N N 14 93U C14 C13 DOUB Y N 15 93U C14 C15 SING Y N 16 93U N1 C9 SING N N 17 93U N1 C10 SING N N 18 93U N1 C11 SING N N 19 93U C2 C24 SING N N 20 93U C13 C12 SING Y N 21 93U C23 C18 DOUB Y N 22 93U C23 C22 SING Y N 23 93U C15 C16 DOUB Y N 24 93U C18 C19 SING Y N 25 93U C12 C11 SING N N 26 93U C12 C17 DOUB Y N 27 93U C22 C21 DOUB Y N 28 93U C24 O4 DOUB N N 29 93U C24 O5 SING N N 30 93U C16 C17 SING Y N 31 93U C19 C20 DOUB Y N 32 93U O5 C25 SING N N 33 93U C21 C20 SING Y N 34 93U C20 N2 SING N N 35 93U N2 O2 DOUB N N 36 93U N2 O3 SING N N 37 93U C25 H1 SING N N 38 93U C25 H2 SING N N 39 93U C25 H3 SING N N 40 93U C23 H4 SING N N 41 93U C22 H5 SING N N 42 93U C21 H6 SING N N 43 93U C19 H7 SING N N 44 93U C6 H8 SING N N 45 93U C6 H9 SING N N 46 93U C6 H10 SING N N 47 93U C H11 SING N N 48 93U C H12 SING N N 49 93U C H13 SING N N 50 93U C8 H14 SING N N 51 93U C8 H15 SING N N 52 93U C9 H16 SING N N 53 93U C9 H17 SING N N 54 93U C10 H19 SING N N 55 93U C10 H20 SING N N 56 93U C10 H21 SING N N 57 93U C11 H22 SING N N 58 93U C11 H23 SING N N 59 93U C17 H24 SING N N 60 93U C16 H25 SING N N 61 93U C15 H26 SING N N 62 93U C14 H27 SING N N 63 93U C13 H28 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 93U SMILES ACDLabs 12.01 "c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O" 93U InChI InChI 1.03 "InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3" 93U InChIKey InChI 1.03 GROZWIBBDLLXKU-UHFFFAOYSA-N 93U SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O" 93U SMILES CACTVS 3.385 "COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O" 93U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC" 93U SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC" # # 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 93U "SYSTEMATIC NAME" ACDLabs 12.01 "2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate" 93U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{O}5-methyl ~{O}3-[2-[methyl-(phenylmethyl)amino]ethyl] 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 93U "Create component" 2017-12-11 PDBJ 93U "Initial release" 2019-03-13 RCSB ##