data_FG9 # _chem_comp.id FG9 _chem_comp.name "~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-15 _chem_comp.pdbx_modified_date 2019-02-15 _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 338.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FG9 _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 6Q8K _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 FG9 N N1 N 0 1 N N N -13.400 13.330 18.041 -3.477 2.527 -0.324 N FG9 1 FG9 C C1 C 0 1 Y N N -14.294 12.349 17.916 -3.708 1.166 -0.148 C FG9 2 FG9 C17 C2 C 0 1 Y N N -14.058 11.320 17.032 -2.636 0.269 -0.072 C17 FG9 3 FG9 C7 C3 C 0 1 Y N N -14.981 10.264 16.850 -2.886 -1.164 0.113 C7 FG9 4 FG9 C6 C4 C 0 1 Y N N -16.130 10.270 17.639 -4.188 -1.648 0.216 C6 FG9 5 FG9 C5 C5 C 0 1 Y N N -16.398 11.300 18.538 -5.258 -0.758 0.141 C5 FG9 6 FG9 C4 C6 C 0 1 Y N N -17.538 11.337 19.363 -6.595 -1.194 0.239 C4 FG9 7 FG9 N1 N2 N 0 1 Y N N -17.795 12.298 20.239 -7.570 -0.321 0.163 N1 FG9 8 FG9 C3 C7 C 0 1 Y N N -16.920 13.304 20.327 -7.376 0.980 -0.004 C3 FG9 9 FG9 C2 C8 C 0 1 Y N N -15.784 13.391 19.589 -6.137 1.529 -0.114 C2 FG9 10 FG9 C1 C9 C 0 1 Y N N -15.477 12.371 18.663 -5.014 0.678 -0.039 C1 FG9 11 FG9 N5 N3 N 0 1 Y N N -12.913 11.431 16.353 -1.362 0.683 -0.165 N5 FG9 12 FG9 C9 C10 C 0 1 Y N N -12.652 10.492 15.460 -0.378 -0.188 -0.089 C9 FG9 13 FG9 N2 N4 N 0 1 Y N N -13.426 9.432 15.167 -0.568 -1.496 0.078 N2 FG9 14 FG9 C8 C11 C 0 1 Y N N -14.550 9.338 15.846 -1.766 -2.024 0.183 C8 FG9 15 FG9 N3 N5 N 0 1 N N N -11.472 10.658 14.833 0.921 0.278 -0.190 N3 FG9 16 FG9 C10 C12 C 0 1 N N N -10.767 9.851 13.864 2.044 -0.659 -0.110 C10 FG9 17 FG9 C11 C13 C 0 1 N N N -9.308 10.156 14.042 3.360 0.110 -0.248 C11 FG9 18 FG9 C12 C14 C 0 1 N N N -9.074 11.490 14.718 4.533 -0.869 -0.165 C12 FG9 19 FG9 N4 N6 N 0 1 N N N -8.156 11.387 15.854 5.797 -0.131 -0.298 N4 FG9 20 FG9 C16 C15 C 0 1 N N N -6.789 11.032 15.425 6.010 0.759 0.853 C16 FG9 21 FG9 C15 C16 C 0 1 N N N -6.080 12.237 14.869 7.304 1.550 0.645 C15 FG9 22 FG9 O O1 O 0 1 N N N -6.002 13.268 15.829 8.390 0.638 0.458 O FG9 23 FG9 C14 C17 C 0 1 N N N -7.323 13.702 16.095 8.215 -0.244 -0.655 C14 FG9 24 FG9 C13 C18 C 0 1 N N N -8.162 12.599 16.704 6.930 -1.053 -0.461 C13 FG9 25 FG9 H1 H1 H 0 1 N N N -13.722 13.991 18.718 -4.224 3.144 -0.372 H1 FG9 26 FG9 H2 H2 H 0 1 N N N -12.525 12.948 18.339 -2.568 2.860 -0.395 H2 FG9 27 FG9 H3 H3 H 0 1 N N N -16.832 9.454 17.551 -4.367 -2.704 0.353 H3 FG9 28 FG9 H4 H4 H 0 1 N N N -18.250 10.529 19.277 -6.816 -2.243 0.376 H4 FG9 29 FG9 H5 H5 H 0 1 N N N -17.130 14.097 21.029 -8.237 1.630 -0.056 H5 FG9 30 FG9 H6 H6 H 0 1 N N N -15.120 14.234 19.709 -6.015 2.593 -0.250 H6 FG9 31 FG9 H7 H7 H 0 1 N N N -15.196 8.500 15.630 -1.893 -3.088 0.319 H7 FG9 32 FG9 H8 H8 H 0 1 N N N -10.818 10.746 15.584 1.088 1.226 -0.313 H8 FG9 33 FG9 H9 H9 H 0 1 N N N -11.089 10.112 12.845 2.022 -1.171 0.851 H9 FG9 34 FG9 H10 H10 H 0 1 N N N -10.958 8.783 14.047 1.965 -1.390 -0.914 H10 FG9 35 FG9 H11 H11 H 0 1 N N N -8.854 9.364 14.657 3.382 0.623 -1.210 H11 FG9 36 FG9 H12 H12 H 0 1 N N N -8.828 10.173 13.053 3.440 0.841 0.556 H12 FG9 37 FG9 H13 H13 H 0 1 N N N -8.649 12.189 13.983 4.511 -1.382 0.797 H13 FG9 38 FG9 H14 H14 H 0 1 N N N -10.039 11.878 15.077 4.454 -1.601 -0.969 H14 FG9 39 FG9 H16 H16 H 0 1 N N N -6.844 10.255 14.649 5.171 1.449 0.939 H16 FG9 40 FG9 H17 H17 H 0 1 N N N -6.227 10.648 16.289 6.088 0.165 1.763 H17 FG9 41 FG9 H18 H18 H 0 1 N N N -5.062 11.948 14.569 7.206 2.185 -0.235 H18 FG9 42 FG9 H19 H19 H 0 1 N N N -6.631 12.605 13.991 7.497 2.169 1.521 H19 FG9 43 FG9 H20 H20 H 0 1 N N N -7.286 14.550 16.795 8.143 0.339 -1.573 H20 FG9 44 FG9 H21 H21 H 0 1 N N N -7.789 14.025 15.152 9.066 -0.922 -0.719 H21 FG9 45 FG9 H22 H22 H 0 1 N N N -9.197 12.955 16.813 7.023 -1.676 0.429 H22 FG9 46 FG9 H23 H23 H 0 1 N N N -7.755 12.344 17.694 6.763 -1.685 -1.333 H23 FG9 47 # 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 FG9 C10 C11 SING N N 1 FG9 C10 N3 SING N N 2 FG9 C11 C12 SING N N 3 FG9 C12 N4 SING N N 4 FG9 N3 C9 SING N N 5 FG9 C15 C16 SING N N 6 FG9 C15 O SING N N 7 FG9 N2 C9 DOUB Y N 8 FG9 N2 C8 SING Y N 9 FG9 C16 N4 SING N N 10 FG9 C9 N5 SING Y N 11 FG9 O C14 SING N N 12 FG9 C8 C7 DOUB Y N 13 FG9 N4 C13 SING N N 14 FG9 C14 C13 SING N N 15 FG9 N5 C17 DOUB Y N 16 FG9 C7 C17 SING Y N 17 FG9 C7 C6 SING Y N 18 FG9 C17 C SING Y N 19 FG9 C6 C5 DOUB Y N 20 FG9 C N SING N N 21 FG9 C C1 DOUB Y N 22 FG9 C5 C1 SING Y N 23 FG9 C5 C4 SING Y N 24 FG9 C1 C2 SING Y N 25 FG9 C4 N1 DOUB Y N 26 FG9 C2 C3 DOUB Y N 27 FG9 N1 C3 SING Y N 28 FG9 N H1 SING N N 29 FG9 N H2 SING N N 30 FG9 C6 H3 SING N N 31 FG9 C4 H4 SING N N 32 FG9 C3 H5 SING N N 33 FG9 C2 H6 SING N N 34 FG9 C8 H7 SING N N 35 FG9 N3 H8 SING N N 36 FG9 C10 H9 SING N N 37 FG9 C10 H10 SING N N 38 FG9 C11 H11 SING N N 39 FG9 C11 H12 SING N N 40 FG9 C12 H13 SING N N 41 FG9 C12 H14 SING N N 42 FG9 C16 H16 SING N N 43 FG9 C16 H17 SING N N 44 FG9 C15 H18 SING N N 45 FG9 C15 H19 SING N N 46 FG9 C14 H20 SING N N 47 FG9 C14 H21 SING N N 48 FG9 C13 H22 SING N N 49 FG9 C13 H23 SING N N 50 # 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 FG9 InChI InChI 1.03 "InChI=1S/C18H22N6O/c19-16-15-2-4-20-11-13(15)10-14-12-22-18(23-17(14)16)21-3-1-5-24-6-8-25-9-7-24/h2,4,10-12H,1,3,5-9,19H2,(H,21,22,23)" FG9 InChIKey InChI 1.03 LRBZZLHCFITOFC-UHFFFAOYSA-N FG9 SMILES_CANONICAL CACTVS 3.385 "Nc1c2ccncc2cc3cnc(NCCCN4CCOCC4)nc13" FG9 SMILES CACTVS 3.385 "Nc1c2ccncc2cc3cnc(NCCCN4CCOCC4)nc13" FG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cncc2c1c(c3c(c2)cnc(n3)NCCCN4CCOCC4)N" FG9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cncc2c1c(c3c(c2)cnc(n3)NCCCN4CCOCC4)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 FG9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-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 FG9 "Create component" 2018-12-15 EBI FG9 "Initial release" 2019-02-20 RCSB #