data_8X2 # _chem_comp.id 8X2 _chem_comp.name "2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-21 _chem_comp.pdbx_modified_date 2017-04-14 _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 403.480 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8X2 _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 5NGU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8X2 C1 C1 C 0 1 N N N -19.403 19.656 45.888 8.083 -0.509 -0.932 C1 8X2 1 8X2 C2 C2 C 0 1 N N N -19.574 18.402 45.023 6.601 -0.887 -0.883 C2 8X2 2 8X2 C3 C3 C 0 1 N N N -17.236 17.885 45.320 6.359 0.327 1.197 C3 8X2 3 8X2 N6 N1 N 0 1 N N N -9.857 13.765 41.320 -8.437 -1.078 0.165 N6 8X2 4 8X2 C7 C4 C 0 1 Y N N -17.790 14.025 43.794 2.649 -1.535 -0.791 C7 8X2 5 8X2 C8 C5 C 0 1 Y N N -18.911 13.779 43.004 1.766 -0.663 -0.168 C8 8X2 6 8X2 C9 C6 C 0 1 Y N N -19.954 14.702 43.014 2.245 0.484 0.453 C9 8X2 7 8X2 C10 C7 C 0 1 Y N N -19.857 15.855 43.801 3.598 0.756 0.452 C10 8X2 8 8X2 C11 C8 C 0 1 Y N N -17.917 12.045 41.392 -0.522 0.100 -0.218 C11 8X2 9 8X2 C12 C9 C 0 1 Y N N -17.224 10.446 39.804 -0.926 2.360 -0.443 C12 8X2 10 8X2 C13 C10 C 0 1 Y N N -15.926 10.933 39.857 -2.283 2.124 -0.330 C13 8X2 11 8X2 C14 C11 C 0 1 Y N N -15.650 12.001 40.707 -2.718 0.805 -0.149 C14 8X2 12 8X2 C15 C12 C 0 1 Y N N -14.247 12.501 40.774 -4.157 0.501 -0.023 C15 8X2 13 8X2 C16 C13 C 0 1 Y N N -13.088 12.037 40.175 -4.697 -0.740 0.155 C16 8X2 14 8X2 C19 C14 C 0 1 N N N -11.930 14.936 42.193 -7.755 1.314 0.099 C19 8X2 15 8X2 C20 C15 C 0 1 N N N -10.462 14.528 42.416 -8.698 0.229 -0.421 C20 8X2 16 8X2 C21 C16 C 0 1 N N N -10.655 12.966 40.438 -7.185 -1.533 0.409 C21 8X2 17 8X2 O O1 O 0 1 N N N -10.161 12.302 39.541 -6.978 -2.678 0.763 O 8X2 18 8X2 C17 C17 C 0 1 Y N N -12.124 12.895 40.647 -6.085 -0.570 0.224 C17 8X2 19 8X2 C18 C18 C 0 1 Y N N -12.699 13.835 41.489 -6.347 0.790 0.080 C18 8X2 20 8X2 N5 N2 N 0 1 Y N N -14.016 13.571 41.557 -5.183 1.423 -0.066 N5 8X2 21 8X2 N3 N3 N 0 1 Y N N -18.184 11.002 40.566 -0.083 1.339 -0.384 N3 8X2 22 8X2 N4 N4 N 0 1 Y N N -16.648 12.540 41.461 -1.813 -0.172 -0.105 N4 8X2 23 8X2 N2 N5 N 0 1 N N N -19.008 12.586 42.186 0.393 -0.939 -0.167 N2 8X2 24 8X2 C6 C19 C 0 1 Y N N -17.718 15.182 44.566 4.003 -1.262 -0.793 C6 8X2 25 8X2 C5 C20 C 0 1 Y N N -18.735 16.156 44.607 4.481 -0.116 -0.171 C5 8X2 26 8X2 N1 N6 N 0 1 N N N -18.610 17.359 45.429 5.853 0.160 -0.173 N1 8X2 27 8X2 C4 C21 C 0 1 N N N -17.064 19.105 46.225 7.842 0.706 1.148 C4 8X2 28 8X2 N N7 N 0 1 N N N -18.012 20.153 45.794 8.589 -0.342 0.437 N 8X2 29 8X2 C C22 C 0 1 N N N -17.853 21.339 46.649 10.029 -0.052 0.435 C 8X2 30 8X2 H1 H1 H 0 1 N N N -20.093 20.437 45.537 8.643 -1.298 -1.433 H1 8X2 31 8X2 H2 H2 H 0 1 N N N -19.631 19.409 46.935 8.202 0.426 -1.480 H2 8X2 32 8X2 H3 H3 H 0 1 N N N -19.402 18.663 43.968 6.216 -0.983 -1.899 H3 8X2 33 8X2 H4 H4 H 0 1 N N N -20.597 18.016 45.143 6.484 -1.836 -0.359 H4 8X2 34 8X2 H5 H5 H 0 1 N N N -16.523 17.104 45.623 5.799 1.116 1.698 H5 8X2 35 8X2 H6 H6 H 0 1 N N N -17.040 18.176 44.277 6.240 -0.608 1.744 H6 8X2 36 8X2 H7 H7 H 0 1 N N N -8.867 13.803 41.185 -9.190 -1.645 0.394 H7 8X2 37 8X2 H8 H8 H 0 1 N N N -16.975 13.317 43.808 2.278 -2.428 -1.270 H8 8X2 38 8X2 H9 H9 H 0 1 N N N -20.836 14.528 42.415 1.558 1.162 0.938 H9 8X2 39 8X2 H10 H10 H 0 1 N N N -20.682 16.551 43.792 3.970 1.648 0.935 H10 8X2 40 8X2 H11 H11 H 0 1 N N N -17.464 9.620 39.151 -0.556 3.365 -0.583 H11 8X2 41 8X2 H12 H12 H 0 1 N N N -15.147 10.493 39.252 -2.991 2.939 -0.374 H12 8X2 42 8X2 H13 H13 H 0 1 N N N -12.970 11.202 39.500 -4.158 -1.672 0.229 H13 8X2 43 8X2 H14 H14 H 0 1 N N N -11.961 15.847 41.577 -7.828 2.197 -0.537 H14 8X2 44 8X2 H15 H15 H 0 1 N N N -12.400 15.136 43.167 -8.028 1.577 1.121 H15 8X2 45 8X2 H16 H16 H 0 1 N N N -10.413 13.913 43.327 -8.588 0.157 -1.503 H16 8X2 46 8X2 H17 H17 H 0 1 N N N -9.871 15.445 42.560 -9.724 0.517 -0.193 H17 8X2 47 8X2 H18 H18 H 0 1 N N N -14.696 14.075 42.089 -5.074 2.380 -0.183 H18 8X2 48 8X2 H19 H19 H 0 1 N N N -19.884 12.103 42.167 0.083 -1.857 -0.130 H19 8X2 49 8X2 H20 H20 H 0 1 N N N -16.834 15.341 45.166 4.690 -1.943 -1.273 H20 8X2 50 8X2 H21 H21 H 0 1 N N N -17.272 18.824 47.268 7.957 1.654 0.623 H21 8X2 51 8X2 H22 H22 H 0 1 N N N -16.034 19.482 46.145 8.226 0.802 2.163 H22 8X2 52 8X2 H24 H24 H 0 1 N N N -16.819 21.707 46.578 10.213 0.868 -0.120 H24 8X2 53 8X2 H25 H25 H 0 1 N N N -18.546 22.126 46.316 10.377 0.067 1.461 H25 8X2 54 8X2 H26 H26 H 0 1 N N N -18.076 21.071 47.692 10.564 -0.875 -0.038 H26 8X2 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 8X2 O C21 DOUB N N 1 8X2 C12 C13 DOUB Y N 2 8X2 C12 N3 SING Y N 3 8X2 C13 C14 SING Y N 4 8X2 C16 C17 SING Y N 5 8X2 C16 C15 DOUB Y N 6 8X2 C21 C17 SING N N 7 8X2 C21 N6 SING N N 8 8X2 N3 C11 DOUB Y N 9 8X2 C17 C18 DOUB Y N 10 8X2 C14 C15 SING N N 11 8X2 C14 N4 DOUB Y N 12 8X2 C15 N5 SING Y N 13 8X2 N6 C20 SING N N 14 8X2 C11 N4 SING Y N 15 8X2 C11 N2 SING N N 16 8X2 C18 N5 SING Y N 17 8X2 C18 C19 SING N N 18 8X2 N2 C8 SING N N 19 8X2 C19 C20 SING N N 20 8X2 C8 C9 DOUB Y N 21 8X2 C8 C7 SING Y N 22 8X2 C9 C10 SING Y N 23 8X2 C7 C6 DOUB Y N 24 8X2 C10 C5 DOUB Y N 25 8X2 C6 C5 SING Y N 26 8X2 C5 N1 SING N N 27 8X2 C2 N1 SING N N 28 8X2 C2 C1 SING N N 29 8X2 C3 N1 SING N N 30 8X2 C3 C4 SING N N 31 8X2 N C1 SING N N 32 8X2 N C4 SING N N 33 8X2 N C SING N N 34 8X2 C1 H1 SING N N 35 8X2 C1 H2 SING N N 36 8X2 C2 H3 SING N N 37 8X2 C2 H4 SING N N 38 8X2 C3 H5 SING N N 39 8X2 C3 H6 SING N N 40 8X2 N6 H7 SING N N 41 8X2 C7 H8 SING N N 42 8X2 C9 H9 SING N N 43 8X2 C10 H10 SING N N 44 8X2 C12 H11 SING N N 45 8X2 C13 H12 SING N N 46 8X2 C16 H13 SING N N 47 8X2 C19 H14 SING N N 48 8X2 C19 H15 SING N N 49 8X2 C20 H16 SING N N 50 8X2 C20 H17 SING N N 51 8X2 N5 H18 SING N N 52 8X2 N2 H19 SING N N 53 8X2 C6 H20 SING N N 54 8X2 C4 H21 SING N N 55 8X2 C4 H22 SING N N 56 8X2 C H24 SING N N 57 8X2 C H25 SING N N 58 8X2 C H26 SING N N 59 # 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 8X2 InChI InChI 1.03 "InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)16-4-2-15(3-5-16)25-22-24-9-7-19(27-22)20-14-17-18(26-20)6-8-23-21(17)30/h2-5,7,9,14,26H,6,8,10-13H2,1H3,(H,23,30)(H,24,25,27)" 8X2 InChIKey InChI 1.03 HOUKCOGYXHMATN-UHFFFAOYSA-N 8X2 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2" 8X2 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2" 8X2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([nH]4)CCNC5=O" 8X2 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([nH]4)CCNC5=O" # 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 8X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8X2 "Create component" 2017-03-21 EBI 8X2 "Initial release" 2017-04-19 RCSB #