data_01P # _chem_comp.id 01P _chem_comp.name "N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H24 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-17 _chem_comp.pdbx_modified_date 2021-05-11 _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 428.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01P _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 3QQU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 01P C1 C1 C 0 1 Y N N 55.096 94.880 35.706 1.829 -3.509 0.817 C1 01P 1 01P N1 N1 N 0 1 N N N 59.127 92.581 43.156 -5.475 0.383 -0.453 N1 01P 2 01P O1 O1 O 0 1 N N N 61.444 92.270 44.696 -8.109 -0.432 0.082 O1 01P 3 01P C2 C2 C 0 1 N N N 61.420 91.513 43.493 -7.574 0.706 0.763 C2 01P 4 01P N2 N2 N 0 1 N N N 57.428 94.408 35.747 3.988 -2.517 0.379 N2 01P 5 01P O2 O2 O 0 1 N N N 58.470 91.091 41.010 -3.949 2.556 0.356 O2 01P 6 01P C3 C3 C 0 1 N N N 60.423 92.157 42.539 -6.056 0.553 0.887 C3 01P 7 01P N3 N3 N 0 1 Y N N 60.839 93.235 35.680 6.715 -0.472 -0.873 N3 01P 8 01P C4 C4 C 0 1 Y N N 55.020 94.546 38.466 0.682 -1.178 0.151 C4 01P 9 01P N4 N4 N 0 1 Y N N 53.905 94.898 37.768 -0.080 -2.198 0.516 N4 01P 10 01P C5 C5 C 0 1 N N N 58.974 92.543 44.640 -6.047 -0.794 -1.123 C5 01P 11 01P N5 N5 N 0 1 Y N N 56.184 94.361 37.798 2.002 -1.277 0.106 N5 01P 12 01P C6 C6 C 0 1 N N N 60.221 92.178 45.444 -7.566 -0.628 -1.227 C6 01P 13 01P N6 N6 N 0 1 N N N 54.959 94.363 39.853 0.083 0.023 -0.191 N6 01P 14 01P C7 C7 C 0 1 Y N N 60.953 94.391 39.402 4.798 2.269 0.613 C7 01P 15 01P C8 C8 C 0 1 Y N N 62.320 93.999 39.781 5.612 3.315 0.303 C8 01P 16 01P C9 C9 C 0 1 Y N N 63.206 93.352 38.801 6.798 3.113 -0.400 C9 01P 17 01P C10 C10 C 0 1 Y N N 62.730 93.089 37.421 7.177 1.868 -0.797 C10 01P 18 01P C11 C11 C 0 1 Y N N 56.312 94.678 41.859 -2.063 -0.980 -0.662 C11 01P 19 01P C12 C12 C 0 1 Y N N 55.966 93.909 40.693 -1.314 0.116 -0.256 C12 01P 20 01P C13 C13 C 0 1 Y N N 56.680 92.685 40.382 -1.947 1.304 0.086 C13 01P 21 01P C14 C14 C 0 1 Y N N 57.749 92.247 41.241 -3.327 1.394 0.021 C14 01P 22 01P C15 C15 C 0 1 Y N N 58.078 93.025 42.380 -4.077 0.294 -0.387 C15 01P 23 01P C16 C16 C 0 1 Y N N 57.374 94.253 42.727 -3.441 -0.891 -0.728 C16 01P 24 01P C17 C17 C 0 1 N N N 58.696 90.555 39.707 -3.117 3.643 0.766 C17 01P 25 01P C18 C18 C 0 1 Y N N 58.683 94.180 36.221 4.762 -1.386 0.103 C18 01P 26 01P C19 C19 C 0 1 Y N N 59.178 94.453 37.585 4.343 -0.137 0.522 C19 01P 27 01P C20 C20 C 0 1 Y N N 60.473 94.137 38.046 5.158 0.969 0.220 C20 01P 28 01P C21 C21 C 0 1 Y N N 61.365 93.472 37.006 6.364 0.761 -0.495 C21 01P 29 01P C22 C22 C 0 1 Y N N 59.553 93.557 35.250 5.967 -1.512 -0.600 C22 01P 30 01P C23 C23 C 0 1 Y N N 53.904 95.065 36.441 0.457 -3.363 0.851 C23 01P 31 01P C24 C24 C 0 1 Y N N 56.252 94.522 36.446 2.607 -2.416 0.428 C24 01P 32 01P H1 H1 H 0 1 N N N 55.126 95.005 34.634 2.292 -4.447 1.089 H1 01P 33 01P H2 H2 H 0 1 N N N 62.421 91.505 43.037 -7.804 1.610 0.198 H2 01P 34 01P H2A H2A H 0 1 N N N 61.115 90.479 43.709 -8.015 0.775 1.758 H2A 01P 35 01P HN2 HN2 H 0 1 N N N 57.352 94.506 34.755 4.418 -3.372 0.536 HN2 01P 36 01P H3 H3 H 0 1 N N N 60.192 91.421 41.754 -5.827 -0.320 1.497 H3 01P 37 01P H3A H3A H 0 1 N N N 60.899 93.055 42.118 -5.637 1.444 1.354 H3A 01P 38 01P H5 H5 H 0 1 N N N 58.663 93.548 44.961 -5.622 -0.886 -2.123 H5 01P 39 01P H5A H5A H 0 1 N N N 58.207 91.788 44.869 -5.818 -1.689 -0.545 H5A 01P 40 01P H6 H6 H 0 1 N N N 60.111 91.140 45.790 -8.000 -1.523 -1.671 H6 01P 41 01P H6A H6A H 0 1 N N N 60.291 92.870 46.296 -7.796 0.237 -1.849 H6A 01P 42 01P HN6 HN6 H 0 1 N N N 54.087 94.586 40.289 0.630 0.800 -0.385 HN6 01P 43 01P H7 H7 H 0 1 N N N 60.306 94.865 40.125 3.881 2.437 1.158 H7 01P 44 01P H8 H8 H 0 1 N N N 62.674 94.187 40.784 5.335 4.314 0.605 H8 01P 45 01P H9 H9 H 0 1 N N N 64.208 93.067 39.088 7.427 3.960 -0.635 H9 01P 46 01P H10 H10 H 0 1 N N N 63.389 92.612 36.711 8.100 1.730 -1.341 H10 01P 47 01P H11 H11 H 0 1 N N N 55.768 95.583 42.083 -1.569 -1.901 -0.932 H11 01P 48 01P H13 H13 H 0 1 N N N 56.411 92.106 39.511 -1.364 2.155 0.402 H13 01P 49 01P H16 H16 H 0 1 N N N 57.641 94.823 43.605 -4.023 -1.744 -1.044 H16 01P 50 01P H17 H17 H 0 1 N N N 59.294 89.635 39.787 -3.738 4.507 1.004 H17 01P 51 01P H17A H17A H 0 0 N N N 57.730 90.325 39.233 -2.547 3.352 1.648 H17A 01P 52 01P H17B H17B H 0 0 N N N 59.238 91.292 39.096 -2.431 3.900 -0.042 H17B 01P 53 01P H19 H19 H 0 1 N N N 58.500 94.928 38.279 3.418 -0.015 1.065 H19 01P 54 01P H22 H22 H 0 1 N N N 59.223 93.351 34.242 6.288 -2.491 -0.924 H22 01P 55 01P H23 H23 H 0 1 N N N 52.992 95.341 35.932 -0.173 -4.189 1.147 H23 01P 56 # # 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 01P C1 C23 DOUB Y N 1 01P C1 C24 SING Y N 2 01P N1 C3 SING N N 3 01P N1 C5 SING N N 4 01P N1 C15 SING N N 5 01P O1 C2 SING N N 6 01P O1 C6 SING N N 7 01P C2 C3 SING N N 8 01P N2 C18 SING N N 9 01P N2 C24 SING N N 10 01P O2 C14 SING N N 11 01P O2 C17 SING N N 12 01P N3 C21 DOUB Y N 13 01P N3 C22 SING Y N 14 01P C4 N4 DOUB Y N 15 01P C4 N5 SING Y N 16 01P C4 N6 SING N N 17 01P N4 C23 SING Y N 18 01P C5 C6 SING N N 19 01P N5 C24 DOUB Y N 20 01P N6 C12 SING N N 21 01P C7 C8 DOUB Y N 22 01P C7 C20 SING Y N 23 01P C8 C9 SING Y N 24 01P C9 C10 DOUB Y N 25 01P C10 C21 SING Y N 26 01P C11 C12 DOUB Y N 27 01P C11 C16 SING Y N 28 01P C12 C13 SING Y N 29 01P C13 C14 DOUB Y N 30 01P C14 C15 SING Y N 31 01P C15 C16 DOUB Y N 32 01P C18 C19 SING Y N 33 01P C18 C22 DOUB Y N 34 01P C19 C20 DOUB Y N 35 01P C20 C21 SING Y N 36 01P C1 H1 SING N N 37 01P C2 H2 SING N N 38 01P C2 H2A SING N N 39 01P N2 HN2 SING N N 40 01P C3 H3 SING N N 41 01P C3 H3A SING N N 42 01P C5 H5 SING N N 43 01P C5 H5A SING N N 44 01P C6 H6 SING N N 45 01P C6 H6A SING N N 46 01P N6 HN6 SING N N 47 01P C7 H7 SING N N 48 01P C8 H8 SING N N 49 01P C9 H9 SING N N 50 01P C10 H10 SING N N 51 01P C11 H11 SING N N 52 01P C13 H13 SING N N 53 01P C16 H16 SING N N 54 01P C17 H17 SING N N 55 01P C17 H17A SING N N 56 01P C17 H17B SING N N 57 01P C19 H19 SING N N 58 01P C22 H22 SING N N 59 01P C23 H23 SING N N 60 # # 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 01P SMILES ACDLabs 12.01 "n1c5c(cc(c1)Nc2nc(ncc2)Nc4cc(OC)c(N3CCOCC3)cc4)cccc5" 01P SMILES_CANONICAL CACTVS 3.370 "COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5" 01P SMILES CACTVS 3.370 "COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N5CCOCC5" 01P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4" 01P SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1N2CCOCC2)Nc3nccc(n3)Nc4cc5ccccc5nc4" 01P InChI InChI 1.03 "InChI=1S/C24H24N6O2/c1-31-22-15-18(6-7-21(22)30-10-12-32-13-11-30)28-24-25-9-8-23(29-24)27-19-14-17-4-2-3-5-20(17)26-16-19/h2-9,14-16H,10-13H2,1H3,(H2,25,27,28,29)" 01P InChIKey InChI 1.03 LNEPMZDEABTAPY-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 01P "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[3-methoxy-4-(morpholin-4-yl)phenyl]-N~4~-(quinolin-3-yl)pyrimidine-2,4-diamine" 01P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N2-(3-methoxy-4-morpholin-4-yl-phenyl)-N4-quinolin-3-yl-pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 01P "Create component" 2011-02-17 RCSB 01P "Modify aromatic_flag" 2011-06-04 RCSB 01P "Modify descriptor" 2011-06-04 RCSB 01P "Modify synonyms" 2021-03-01 PDBE 01P "Modify synonyms" 2021-05-11 RCSB 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