data_L7O # _chem_comp.id L7O _chem_comp.name "N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 404.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7O _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 3QGY _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 L7O C1 C1 C 0 1 N N N 28.928 50.907 14.301 6.884 0.059 -0.729 C1 L7O 1 L7O N1 N1 N 0 1 N N N 29.750 50.145 15.290 6.011 0.572 0.335 N1 L7O 2 L7O O1 O1 O 0 1 N N N 36.204 48.649 10.627 -0.959 -3.661 0.509 O1 L7O 3 L7O C2 C2 C 0 1 N N N 27.481 51.071 14.876 8.326 0.495 -0.462 C2 L7O 4 L7O N2 N2 N 0 1 N N N 35.640 50.007 12.767 -0.192 -1.041 0.649 N2 L7O 5 L7O O2 O2 O 0 1 N N N 36.137 51.129 14.690 0.488 -2.146 -1.155 O2 L7O 6 L7O C3 C3 C 0 1 N N N 26.851 49.688 15.227 8.392 2.024 -0.414 C3 L7O 7 L7O N3 N3 N 0 1 N N N 38.450 49.074 10.448 -3.114 -3.214 0.202 N3 L7O 8 L7O C4 C4 C 0 1 N N N 27.802 48.847 16.129 7.438 2.534 0.670 C4 L7O 9 L7O N4 N4 N 0 1 N N N 44.269 50.790 12.494 -5.365 3.558 -0.054 N4 L7O 10 L7O C5 C5 C 0 1 N N N 29.233 48.767 15.527 6.022 2.039 0.369 C5 L7O 11 L7O N5 N5 N 0 1 Y N N 42.931 52.311 13.759 -6.919 1.830 -0.296 N5 L7O 12 L7O C6 C6 C 0 1 Y N N 33.041 49.647 13.503 3.125 -1.252 -1.001 C6 L7O 13 L7O N6 N6 N 0 1 Y N N 41.853 50.730 12.336 -4.684 1.326 0.022 N6 L7O 14 L7O C7 C7 C 0 1 N N N 35.322 50.551 13.962 0.761 -1.398 -0.235 C7 L7O 15 L7O C8 C8 C 0 1 N N N 39.587 49.697 10.945 -4.109 -2.303 0.068 C8 L7O 16 L7O C9 C9 C 0 1 N N N 39.475 50.529 12.167 -3.840 -0.965 0.121 C9 L7O 17 L7O C10 C10 C 0 1 N N N 38.159 50.715 12.799 -2.513 -0.524 0.318 C10 L7O 18 L7O C11 C11 C 0 1 N N N 37.007 50.000 12.252 -1.518 -1.450 0.452 C11 L7O 19 L7O C12 C12 C 0 1 N N N 37.223 49.194 11.040 -1.840 -2.825 0.391 C12 L7O 20 L7O C13 C13 C 0 1 Y N N 41.733 52.832 14.150 -7.244 0.548 -0.356 C13 L7O 21 L7O C14 C14 C 0 1 Y N N 42.986 51.287 12.854 -5.662 2.208 -0.110 C14 L7O 22 L7O C15 C15 C 0 1 Y N N 40.630 51.229 12.718 -4.937 0.020 -0.028 C15 L7O 23 L7O C16 C16 C 0 1 Y N N 40.523 52.308 13.656 -6.254 -0.408 -0.223 C16 L7O 24 L7O C17 C17 C 0 1 Y N N 33.920 50.396 14.342 2.135 -0.883 -0.086 C17 L7O 25 L7O C18 C18 C 0 1 Y N N 33.397 51.100 15.489 2.450 -0.024 0.971 C18 L7O 26 L7O C19 C19 C 0 1 Y N N 32.019 50.981 15.833 3.733 0.455 1.108 C19 L7O 27 L7O C20 C20 C 0 1 Y N N 31.134 50.232 14.982 4.716 0.085 0.195 C20 L7O 28 L7O C21 C21 C 0 1 Y N N 31.666 49.527 13.844 4.406 -0.770 -0.859 C21 L7O 29 L7O C22 C22 C 0 1 N N N 44.243 49.808 11.395 -6.434 4.550 -0.199 C22 L7O 30 L7O H1 H1 H 0 1 N N N 29.375 51.897 14.130 6.831 -1.029 -0.750 H1 L7O 31 L7O H1A H1A H 0 1 N N N 28.890 50.359 13.348 6.557 0.457 -1.690 H1A L7O 32 L7O H2 H2 H 0 1 N N N 27.528 51.682 15.789 8.659 0.086 0.492 H2 L7O 33 L7O H2A H2A H 0 1 N N N 26.853 51.567 14.122 8.971 0.128 -1.260 H2A L7O 34 L7O H3 H3 H 0 1 N N N 25.905 49.854 15.764 9.410 2.338 -0.181 H3 L7O 35 L7O H3A H3A H 0 1 N N N 26.664 49.135 14.295 8.097 2.431 -1.381 H3A L7O 36 L7O H4 H4 H 0 1 N N N 27.860 49.319 17.121 7.757 2.158 1.642 H4 L7O 37 L7O H4A H4A H 0 1 N N N 27.397 47.828 16.218 7.449 3.624 0.680 H4A L7O 38 L7O HN4 HN4 H 0 1 N N N 44.830 51.565 12.203 -4.450 3.848 0.082 HN4 L7O 39 L7O H5 H5 H 0 1 N N N 29.200 48.219 14.574 5.698 2.428 -0.596 H5 L7O 40 L7O H5A H5A H 0 1 N N N 29.897 48.242 16.229 5.342 2.389 1.147 H5A L7O 41 L7O H6 H6 H 0 1 N N N 33.420 49.172 12.610 2.885 -1.919 -1.816 H6 L7O 42 L7O H8 H8 H 0 1 N N N 40.539 49.577 10.449 -5.124 -2.639 -0.082 H8 L7O 43 L7O H10 H10 H 0 1 N N N 38.046 51.368 13.652 -2.287 0.531 0.361 H10 L7O 44 L7O H13 H13 H 0 1 N N N 41.712 53.657 14.847 -8.271 0.252 -0.508 H13 L7O 45 L7O H16 H16 H 0 1 N N N 39.565 52.698 13.967 -6.492 -1.460 -0.268 H16 L7O 46 L7O H18 H18 H 0 1 N N N 34.051 51.718 16.087 1.687 0.264 1.680 H18 L7O 47 L7O H19 H19 H 0 1 N N N 31.641 51.451 16.729 3.977 1.119 1.924 H19 L7O 48 L7O H21 H21 H 0 1 N N N 31.017 48.904 13.247 5.171 -1.055 -1.566 H21 L7O 49 L7O H22 H22 H 0 1 N N N 45.268 49.473 11.177 -6.011 5.552 -0.128 H22 L7O 50 L7O H22A H22A H 0 0 N N N 43.630 48.943 11.690 -6.915 4.426 -1.169 H22A L7O 51 L7O H22B H22B H 0 0 N N N 43.811 50.274 10.497 -7.170 4.409 0.592 H22B L7O 52 L7O HN2 HN2 H 0 1 N N N 34.914 49.595 12.216 0.039 -0.501 1.420 HN2 L7O 53 L7O HN3 HN3 H 0 1 N N N 38.532 48.515 9.623 -3.325 -4.161 0.166 HN3 L7O 54 # # 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 L7O C1 N1 SING N N 1 L7O C1 C2 SING N N 2 L7O N1 C5 SING N N 3 L7O N1 C20 SING N N 4 L7O O1 C12 DOUB N N 5 L7O C2 C3 SING N N 6 L7O N2 C7 SING N N 7 L7O N2 C11 SING N N 8 L7O O2 C7 DOUB N N 9 L7O C3 C4 SING N N 10 L7O N3 C8 SING N N 11 L7O N3 C12 SING N N 12 L7O C4 C5 SING N N 13 L7O N4 C14 SING N N 14 L7O N4 C22 SING N N 15 L7O N5 C13 DOUB Y N 16 L7O N5 C14 SING Y N 17 L7O C6 C17 DOUB Y N 18 L7O C6 C21 SING Y N 19 L7O N6 C14 DOUB Y N 20 L7O N6 C15 SING Y N 21 L7O C7 C17 SING N N 22 L7O C8 C9 DOUB N N 23 L7O C9 C10 SING N N 24 L7O C9 C15 SING N N 25 L7O C10 C11 DOUB N N 26 L7O C11 C12 SING N N 27 L7O C13 C16 SING Y N 28 L7O C15 C16 DOUB Y N 29 L7O C17 C18 SING Y N 30 L7O C18 C19 DOUB Y N 31 L7O C19 C20 SING Y N 32 L7O C20 C21 DOUB Y N 33 L7O C1 H1 SING N N 34 L7O C1 H1A SING N N 35 L7O C2 H2 SING N N 36 L7O C2 H2A SING N N 37 L7O C3 H3 SING N N 38 L7O C3 H3A SING N N 39 L7O C4 H4 SING N N 40 L7O C4 H4A SING N N 41 L7O N4 HN4 SING N N 42 L7O C5 H5 SING N N 43 L7O C5 H5A SING N N 44 L7O C6 H6 SING N N 45 L7O C8 H8 SING N N 46 L7O C10 H10 SING N N 47 L7O C13 H13 SING N N 48 L7O C16 H16 SING N N 49 L7O C18 H18 SING N N 50 L7O C19 H19 SING N N 51 L7O C21 H21 SING N N 52 L7O C22 H22 SING N N 53 L7O C22 H22A SING N N 54 L7O C22 H22B SING N N 55 L7O N2 HN2 SING N N 56 L7O N3 HN3 SING N N 57 # # 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 L7O SMILES ACDLabs 12.01 "O=C2NC=C(c1nc(ncc1)NC)C=C2NC(=O)c3ccc(cc3)N4CCCCC4" L7O SMILES_CANONICAL CACTVS 3.370 "CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4" L7O SMILES CACTVS 3.370 "CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4" L7O SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4" L7O SMILES "OpenEye OEToolkits" 1.7.2 "CNc1nccc(n1)C2=CNC(=O)C(=C2)NC(=O)c3ccc(cc3)N4CCCCC4" L7O InChI InChI 1.03 "InChI=1S/C22H24N6O2/c1-23-22-24-10-9-18(27-22)16-13-19(21(30)25-14-16)26-20(29)15-5-7-17(8-6-15)28-11-3-2-4-12-28/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,30)(H,26,29)(H,23,24,27)" L7O InChIKey InChI 1.03 MKSQDWBNZVGINB-UHFFFAOYSA-N # # 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 L7O "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide" L7O "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[5-[2-(methylamino)pyrimidin-4-yl]-2-oxidanylidene-1H-pyridin-3-yl]-4-piperidin-1-yl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L7O "Create component" 2011-05-26 PDBJ L7O "Modify aromatic_flag" 2011-06-04 RCSB L7O "Modify descriptor" 2011-06-04 RCSB L7O "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L7O _pdbx_chem_comp_synonyms.name "3-(4-(Piperidin-1-yl)benzoylamino)-5-(2-(methylamino)pyrimidin-4-yl)-(1H)-pyridin-2-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##