data_5Q3 # _chem_comp.id 5Q3 _chem_comp.name "4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-09 _chem_comp.pdbx_modified_date 2015-12-24 _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 420.468 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5Q3 _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 5EM6 _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 5Q3 C4 C1 C 0 1 N N N -51.324 -0.665 -14.689 -5.259 -1.252 0.779 C4 5Q3 1 5Q3 C6 C2 C 0 1 N N N -49.020 0.067 -15.411 -6.027 0.566 -0.622 C6 5Q3 2 5Q3 C11 C3 C 0 1 Y N N -52.182 0.745 -19.336 -1.169 1.118 -0.478 C11 5Q3 3 5Q3 C7 C4 C 0 1 N N N -48.547 -0.123 -13.955 -7.417 -0.071 -0.687 C7 5Q3 4 5Q3 C8 C5 C 0 1 Y N N -51.025 0.428 -16.790 -3.725 0.052 -0.460 C8 5Q3 5 5Q3 C9 C6 C 0 1 Y N N -52.167 1.223 -16.960 -2.624 -0.781 -0.312 C9 5Q3 6 5Q3 C10 C7 C 0 1 Y N N -52.736 1.372 -18.215 -1.349 -0.250 -0.321 C10 5Q3 7 5Q3 C12 C8 C 0 1 Y N N -51.042 -0.054 -19.179 -2.270 1.952 -0.626 C12 5Q3 8 5Q3 C13 C9 C 0 1 Y N N -50.485 -0.227 -17.913 -3.544 1.420 -0.617 C13 5Q3 9 5Q3 N2 N1 N 0 1 N N N -49.399 -1.117 -13.258 -7.660 -0.836 0.544 N2 5Q3 10 5Q3 C3 C10 C 0 1 N N N -50.831 -0.749 -13.236 -6.649 -1.889 0.714 C3 5Q3 11 5Q3 C1 C11 C 0 1 N N N -48.922 -1.404 -11.897 -9.016 -1.402 0.553 C1 5Q3 12 5Q3 N5 N2 N 0 1 N N N -50.495 0.278 -15.488 -5.016 -0.486 -0.452 N5 5Q3 13 5Q3 N14 N3 N 0 1 N N N -52.852 0.963 -20.561 0.124 1.658 -0.481 N14 5Q3 14 5Q3 C15 C12 C 0 1 N N N -52.849 0.243 -21.718 1.094 1.088 0.260 C15 5Q3 15 5Q3 O16 O1 O 0 1 N N N -52.175 -0.774 -21.802 0.878 0.042 0.844 O16 5Q3 16 5Q3 C17 C13 C 0 1 N N N -53.743 0.648 -22.841 2.410 1.727 0.363 C17 5Q3 17 5Q3 C18 C14 C 0 1 N N N -53.661 0.056 -24.155 3.543 0.979 0.727 C18 5Q3 18 5Q3 C19 C15 C 0 1 N N N -54.588 0.481 -25.144 4.786 1.632 0.808 C19 5Q3 19 5Q3 C20 C16 C 0 1 N N N -55.542 1.402 -24.882 4.874 2.953 0.537 C20 5Q3 20 5Q3 N21 N4 N 0 1 N N N -55.621 1.957 -23.648 3.780 3.677 0.185 N21 5Q3 21 5Q3 C23 C17 C 0 1 N N N -54.785 1.630 -22.634 2.565 3.107 0.091 C23 5Q3 22 5Q3 O24 O2 O 0 1 N N N -54.962 2.216 -21.569 1.599 3.778 -0.232 O24 5Q3 23 5Q3 N25 N5 N 0 1 N N N -52.698 -0.907 -24.466 3.438 -0.367 1.001 N25 5Q3 24 5Q3 C26 C18 C 0 1 Y N N -52.478 -1.610 -25.666 4.183 -1.284 0.271 C26 5Q3 25 5Q3 C27 C19 C 0 1 Y N N -51.514 -2.640 -25.669 4.939 -0.868 -0.826 C27 5Q3 26 5Q3 C28 C20 C 0 1 Y N N -51.273 -3.347 -26.849 5.665 -1.815 -1.523 C28 5Q3 27 5Q3 N29 N6 N 0 1 Y N N -51.945 -3.029 -27.954 5.622 -3.081 -1.133 N29 5Q3 28 5Q3 C30 C21 C 0 1 Y N N -52.838 -2.043 -27.937 4.895 -3.447 -0.088 C30 5Q3 29 5Q3 N31 N7 N 0 1 Y N N -53.103 -1.343 -26.828 4.190 -2.569 0.610 N31 5Q3 30 5Q3 N32 N8 N 0 1 N N N -53.516 -1.753 -29.100 4.876 -4.778 0.288 N32 5Q3 31 5Q3 H1 H1 H 0 1 N N N -52.368 -0.317 -14.694 -5.205 -0.585 1.639 H1 5Q3 32 5Q3 H2 H2 H 0 1 N N N -51.269 -1.665 -15.144 -4.505 -2.033 0.876 H2 5Q3 33 5Q3 H3 H3 H 0 1 N N N -48.757 -0.830 -15.991 -5.833 1.111 -1.546 H3 5Q3 34 5Q3 H4 H4 H 0 1 N N N -48.512 0.943 -15.840 -5.982 1.255 0.222 H4 5Q3 35 5Q3 H5 H5 H 0 1 N N N -47.505 -0.476 -13.956 -8.171 0.711 -0.784 H5 5Q3 36 5Q3 H6 H6 H 0 1 N N N -48.607 0.840 -13.426 -7.472 -0.738 -1.547 H6 5Q3 37 5Q3 H7 H7 H 0 1 N N N -52.606 1.722 -16.109 -2.764 -1.845 -0.191 H7 5Q3 38 5Q3 H8 H8 H 0 1 N N N -53.620 1.981 -18.329 -0.493 -0.897 -0.207 H8 5Q3 39 5Q3 H9 H9 H 0 1 N N N -50.596 -0.535 -20.037 -2.129 3.016 -0.748 H9 5Q3 40 5Q3 H10 H10 H 0 1 N N N -49.627 -0.872 -17.792 -4.400 2.069 -0.731 H10 5Q3 41 5Q3 H12 H12 H 0 1 N N N -50.958 0.226 -12.742 -6.695 -2.577 -0.131 H12 5Q3 42 5Q3 H13 H13 H 0 1 N N N -51.404 -1.514 -12.691 -6.843 -2.434 1.638 H13 5Q3 43 5Q3 H14 H14 H 0 1 N N N -49.585 -2.144 -11.424 -9.138 -2.067 -0.303 H14 5Q3 44 5Q3 H15 H15 H 0 1 N N N -47.899 -1.805 -11.944 -9.169 -1.964 1.474 H15 5Q3 45 5Q3 H16 H16 H 0 1 N N N -48.925 -0.477 -11.304 -9.747 -0.595 0.493 H16 5Q3 46 5Q3 H17 H17 H 0 1 N N N -53.424 1.783 -20.582 0.320 2.443 -1.016 H17 5Q3 47 5Q3 H18 H18 H 0 1 N N N -54.529 0.055 -26.135 5.670 1.078 1.086 H18 5Q3 48 5Q3 H19 H19 H 0 1 N N N -56.239 1.695 -25.653 5.834 3.444 0.602 H19 5Q3 49 5Q3 H20 H20 H 0 1 N N N -56.331 2.641 -23.478 3.877 4.624 -0.002 H20 5Q3 50 5Q3 H21 H21 H 0 1 N N N -52.068 -1.132 -23.722 2.844 -0.674 1.703 H21 5Q3 51 5Q3 H22 H22 H 0 1 N N N -50.968 -2.879 -24.768 4.957 0.170 -1.124 H22 5Q3 52 5Q3 H23 H23 H 0 1 N N N -50.547 -4.146 -26.865 6.260 -1.527 -2.377 H23 5Q3 53 5Q3 H24 H24 H 0 1 N N N -53.212 -2.370 -29.826 5.391 -5.431 -0.212 H24 5Q3 54 5Q3 H25 H25 H 0 1 N N N -54.498 -1.871 -28.952 4.348 -5.059 1.052 H25 5Q3 55 # 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 5Q3 N32 C30 SING N N 1 5Q3 N29 C30 DOUB Y N 2 5Q3 N29 C28 SING Y N 3 5Q3 C30 N31 SING Y N 4 5Q3 C28 C27 DOUB Y N 5 5Q3 N31 C26 DOUB Y N 6 5Q3 C27 C26 SING Y N 7 5Q3 C26 N25 SING N N 8 5Q3 C19 C20 DOUB N N 9 5Q3 C19 C18 SING N N 10 5Q3 C20 N21 SING N N 11 5Q3 N25 C18 SING N N 12 5Q3 C18 C17 DOUB N N 13 5Q3 N21 C23 SING N N 14 5Q3 C17 C23 SING N N 15 5Q3 C17 C15 SING N N 16 5Q3 C23 O24 DOUB N N 17 5Q3 O16 C15 DOUB N N 18 5Q3 C15 N14 SING N N 19 5Q3 N14 C11 SING N N 20 5Q3 C11 C12 DOUB Y N 21 5Q3 C11 C10 SING Y N 22 5Q3 C12 C13 SING Y N 23 5Q3 C10 C9 DOUB Y N 24 5Q3 C13 C8 DOUB Y N 25 5Q3 C9 C8 SING Y N 26 5Q3 C8 N5 SING N N 27 5Q3 N5 C6 SING N N 28 5Q3 N5 C4 SING N N 29 5Q3 C6 C7 SING N N 30 5Q3 C4 C3 SING N N 31 5Q3 C7 N2 SING N N 32 5Q3 N2 C3 SING N N 33 5Q3 N2 C1 SING N N 34 5Q3 C4 H1 SING N N 35 5Q3 C4 H2 SING N N 36 5Q3 C6 H3 SING N N 37 5Q3 C6 H4 SING N N 38 5Q3 C7 H5 SING N N 39 5Q3 C7 H6 SING N N 40 5Q3 C9 H7 SING N N 41 5Q3 C10 H8 SING N N 42 5Q3 C12 H9 SING N N 43 5Q3 C13 H10 SING N N 44 5Q3 C3 H12 SING N N 45 5Q3 C3 H13 SING N N 46 5Q3 C1 H14 SING N N 47 5Q3 C1 H15 SING N N 48 5Q3 C1 H16 SING N N 49 5Q3 N14 H17 SING N N 50 5Q3 C19 H18 SING N N 51 5Q3 C20 H19 SING N N 52 5Q3 N21 H20 SING N N 53 5Q3 N25 H21 SING N N 54 5Q3 C27 H22 SING N N 55 5Q3 C28 H23 SING N N 56 5Q3 N32 H24 SING N N 57 5Q3 N32 H25 SING N N 58 # 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 5Q3 InChI InChI 1.03 "InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)" 5Q3 InChIKey InChI 1.03 YDOSGCJDQXDSAQ-UHFFFAOYSA-N 5Q3 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2" 5Q3 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccnc(N)n4)C=CNC3=O)cc2" 5Q3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccnc(n4)N" 5Q3 SMILES "OpenEye OEToolkits" 2.0.4 "CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccnc(n4)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 5Q3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[(2-azanylpyrimidin-4-yl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5Q3 "Create component" 2015-11-09 RCSB 5Q3 "Initial release" 2015-12-29 RCSB #