data_OQQ # _chem_comp.id OQQ _chem_comp.name "6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F3 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-azanyl-2-(methylamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5-dihydroimidazo[4,5-g]quinazolin-8-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-30 _chem_comp.pdbx_modified_date 2021-03-13 _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 402.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OQQ _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 6YH1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OQQ N N1 N 0 1 N N N 103.880 18.494 16.596 -3.006 4.648 -0.142 N OQQ 1 OQQ C1 C1 C 0 1 Y N N 103.539 18.215 17.852 -3.024 3.272 -0.126 C1 OQQ 2 OQQ C2 C2 C 0 1 Y N N 103.628 17.888 19.979 -3.736 1.177 0.006 C2 OQQ 3 OQQ C C3 C 0 1 N N N 102.953 18.412 15.482 -4.248 5.399 0.056 C OQQ 4 OQQ O O1 O 0 1 N N N 104.497 17.779 24.113 -5.562 -2.599 0.336 O OQQ 5 OQQ C10 C4 C 0 1 N N N 99.775 15.455 19.435 0.585 0.043 0.793 C10 OQQ 6 OQQ C11 C5 C 0 1 Y N N 98.445 15.263 18.742 2.073 0.063 0.557 C11 OQQ 7 OQQ C12 C6 C 0 1 Y N N 98.383 14.732 17.462 2.773 -1.125 0.452 C12 OQQ 8 OQQ C13 C7 C 0 1 Y N N 97.171 14.571 16.815 4.137 -1.107 0.230 C13 OQQ 9 OQQ C14 C8 C 0 1 Y N N 95.981 14.937 17.431 4.802 0.099 0.112 C14 OQQ 10 OQQ C15 C9 C 0 1 N N N 94.676 14.800 16.714 6.289 0.119 -0.129 C15 OQQ 11 OQQ C16 C10 C 0 1 Y N N 96.041 15.466 18.715 4.103 1.287 0.216 C16 OQQ 12 OQQ C17 C11 C 0 1 Y N N 97.256 15.627 19.358 2.739 1.269 0.439 C17 OQQ 13 OQQ C18 C12 C 0 1 Y N N 102.316 17.587 19.587 -2.344 1.200 -0.215 C18 OQQ 14 OQQ C3 C13 C 0 1 Y N N 103.999 17.817 21.322 -4.405 -0.025 0.125 C3 OQQ 15 OQQ C4 C14 C 0 1 Y N N 103.039 17.450 22.272 -3.693 -1.217 0.025 C4 OQQ 16 OQQ C5 C15 C 0 1 N N N 103.372 17.463 23.700 -4.360 -2.526 0.144 C5 OQQ 17 OQQ C6 C16 C 0 1 N N N 101.153 16.791 24.168 -2.315 -3.581 -0.168 C6 OQQ 18 OQQ C7 C17 C 0 1 Y N N 101.732 17.121 21.863 -2.300 -1.200 -0.196 C7 OQQ 19 OQQ C8 C18 C 0 1 Y N N 101.352 17.189 20.513 -1.633 0.002 -0.315 C8 OQQ 20 OQQ C9 C19 C 0 1 N N N 99.942 16.896 20.040 -0.145 0.022 -0.552 C9 OQQ 21 OQQ F F1 F 0 1 N N N 94.237 15.968 16.239 6.839 1.272 0.440 F OQQ 22 OQQ F1 F2 F 0 1 N N N 94.747 13.957 15.661 6.872 -1.012 0.453 F1 OQQ 23 OQQ F2 F3 F 0 1 N N N 93.699 14.325 17.494 6.538 0.114 -1.506 F2 OQQ 24 OQQ N1 N2 N 0 1 Y N N 104.382 18.275 18.869 -4.139 2.505 0.055 N1 OQQ 25 OQQ N2 N3 N 0 1 N N N 102.367 17.126 24.601 -3.614 -3.635 0.038 N2 OQQ 26 OQQ N3 N4 N 0 1 N N N 100.215 16.423 25.043 -1.621 -4.755 -0.266 N3 OQQ 27 OQQ N4 N5 N 0 1 N N N 100.810 16.781 22.840 -1.633 -2.413 -0.289 N4 OQQ 28 OQQ N5 N6 N 0 1 Y N N 102.299 17.816 18.217 -1.974 2.504 -0.287 N5 OQQ 29 OQQ H1 H1 H 0 1 N N N 104.633 17.875 16.372 -2.171 5.121 -0.281 H1 OQQ 30 OQQ H2 H2 H 0 1 N N N 103.471 18.690 14.552 -4.670 5.153 1.030 H2 OQQ 31 OQQ H3 H3 H 0 1 N N N 102.573 17.383 15.397 -4.038 6.468 0.010 H3 OQQ 32 OQQ H4 H4 H 0 1 N N N 102.112 19.101 15.653 -4.961 5.136 -0.726 H4 OQQ 33 OQQ H5 H5 H 0 1 N N N 99.857 14.720 20.249 0.320 -0.846 1.365 H5 OQQ 34 OQQ H6 H6 H 0 1 N N N 100.580 15.285 18.705 0.294 0.933 1.350 H6 OQQ 35 OQQ H7 H7 H 0 1 N N N 99.295 14.440 16.963 2.253 -2.068 0.544 H7 OQQ 36 OQQ H8 H8 H 0 1 N N N 97.150 14.155 15.818 4.683 -2.035 0.149 H8 OQQ 37 OQQ H9 H9 H 0 1 N N N 95.129 15.755 19.217 4.622 2.229 0.123 H9 OQQ 38 OQQ H10 H10 H 0 1 N N N 97.279 16.042 20.355 2.192 2.197 0.516 H10 OQQ 39 OQQ H11 H11 H 0 1 N N N 105.011 18.042 21.624 -5.471 -0.040 0.294 H11 OQQ 40 OQQ H12 H12 H 0 1 N N N 99.673 17.632 19.268 0.121 0.911 -1.123 H12 OQQ 41 OQQ H13 H13 H 0 1 N N N 99.259 16.996 20.896 0.147 -0.869 -1.109 H13 OQQ 42 OQQ H14 H14 H 0 1 N N N 105.346 18.539 18.848 -5.043 2.828 0.193 H14 OQQ 43 OQQ H15 H15 H 0 1 N N N 100.425 16.399 26.020 -2.086 -5.602 -0.184 H15 OQQ 44 OQQ H16 H16 H 0 1 N N N 99.302 16.171 24.721 -0.663 -4.740 -0.418 H16 OQQ 45 OQQ H17 H17 H 0 1 N N N 99.881 16.525 22.573 -0.675 -2.426 -0.440 H17 OQQ 46 # # 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 OQQ C N SING N N 1 OQQ F1 C15 SING N N 2 OQQ F C15 SING N N 3 OQQ N C1 SING N N 4 OQQ C15 C14 SING N N 5 OQQ C15 F2 SING N N 6 OQQ C13 C14 DOUB Y N 7 OQQ C13 C12 SING Y N 8 OQQ C14 C16 SING Y N 9 OQQ C12 C11 DOUB Y N 10 OQQ C1 N5 DOUB Y N 11 OQQ C1 N1 SING Y N 12 OQQ N5 C18 SING Y N 13 OQQ C16 C17 DOUB Y N 14 OQQ C11 C17 SING Y N 15 OQQ C11 C10 SING N N 16 OQQ N1 C2 SING Y N 17 OQQ C10 C9 SING N N 18 OQQ C18 C2 DOUB Y N 19 OQQ C18 C8 SING Y N 20 OQQ C2 C3 SING Y N 21 OQQ C9 C8 SING N N 22 OQQ C8 C7 DOUB Y N 23 OQQ C3 C4 DOUB Y N 24 OQQ C7 C4 SING Y N 25 OQQ C7 N4 SING N N 26 OQQ C4 C5 SING N N 27 OQQ N4 C6 SING N N 28 OQQ C5 O DOUB N N 29 OQQ C5 N2 SING N N 30 OQQ C6 N2 DOUB N N 31 OQQ C6 N3 SING N N 32 OQQ N H1 SING N N 33 OQQ C H2 SING N N 34 OQQ C H3 SING N N 35 OQQ C H4 SING N N 36 OQQ C10 H5 SING N N 37 OQQ C10 H6 SING N N 38 OQQ C12 H7 SING N N 39 OQQ C13 H8 SING N N 40 OQQ C16 H9 SING N N 41 OQQ C17 H10 SING N N 42 OQQ C3 H11 SING N N 43 OQQ C9 H12 SING N N 44 OQQ C9 H13 SING N N 45 OQQ N1 H14 SING N N 46 OQQ N3 H15 SING N N 47 OQQ N3 H16 SING N N 48 OQQ N4 H17 SING N N 49 # # 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 OQQ InChI InChI 1.03 "InChI=1S/C19H17F3N6O/c1-24-18-25-13-8-12-14(26-17(23)28-16(12)29)11(15(13)27-18)7-4-9-2-5-10(6-3-9)19(20,21)22/h2-3,5-6,8H,4,7H2,1H3,(H2,24,25,27)(H3,23,26,28,29)" OQQ InChIKey InChI 1.03 ZWUPQNLDYYEWTK-UHFFFAOYSA-N OQQ SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1" OQQ SMILES CACTVS 3.385 "CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1" OQQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=NC3=O)N" OQQ SMILES "OpenEye OEToolkits" 2.0.7 "CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=NC3=O)N" # _pdbx_chem_comp_identifier.comp_id OQQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-azanyl-2-(methylamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5-dihydroimidazo[4,5-g]quinazolin-8-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 OQQ "Create component" 2020-03-30 PDBE OQQ "Initial release" 2020-04-08 RCSB OQQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OQQ _pdbx_chem_comp_synonyms.name "6-azanyl-2-(methylamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5-dihydroimidazo[4,5-g]quinazolin-8-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##