data_OSQ # _chem_comp.id OSQ _chem_comp.name "(3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F2 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _chem_comp.pdbx_modified_date 2020-04-10 _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 414.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OSQ _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 6YIL _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 OSQ C4 C1 C 0 1 Y N N 26.205 37.584 27.002 5.519 -0.884 -0.162 C4 OSQ 1 OSQ C14 C2 C 0 1 N N N 24.430 44.943 20.974 -5.767 -2.232 0.250 C14 OSQ 2 OSQ C5 C3 C 0 1 Y N N 25.774 38.348 28.077 5.382 -2.123 -0.763 C5 OSQ 3 OSQ C6 C4 C 0 1 Y N N 26.115 39.695 28.089 4.122 -2.644 -1.010 C6 OSQ 4 OSQ C11 C5 C 0 1 N N N 28.046 42.686 22.760 -1.760 -0.473 0.062 C11 OSQ 5 OSQ C7 C6 C 0 1 Y N N 26.807 40.268 27.036 2.994 -1.934 -0.661 C7 OSQ 6 OSQ C8 C7 C 0 1 Y N N 27.260 39.492 25.943 3.114 -0.680 -0.053 C8 OSQ 7 OSQ C9 C8 C 0 1 N N N 28.003 40.073 24.820 1.908 0.083 0.317 C9 OSQ 8 OSQ C10 C9 C 0 1 N N N 29.045 42.065 23.741 -0.513 0.328 0.443 C10 OSQ 9 OSQ C12 C10 C 0 1 N N N 27.276 43.895 23.363 -3.011 0.319 0.447 C12 OSQ 10 OSQ C13 C11 C 0 1 N N N 25.857 44.527 21.324 -4.499 -1.556 0.787 C13 OSQ 11 OSQ N1 N1 N 0 1 N N N 25.804 36.186 26.953 6.793 -0.351 0.085 N1 OSQ 12 OSQ N2 N2 N 0 1 N N N 28.321 41.459 24.828 0.685 -0.430 0.075 N2 OSQ 13 OSQ C3 C12 C 0 1 N N N 26.444 35.279 26.084 6.904 0.975 0.318 C3 OSQ 14 OSQ N3 N3 N 0 1 N N N 25.899 44.102 22.781 -4.205 -0.385 -0.041 N3 OSQ 15 OSQ C1 C13 C 0 1 N N N 27.644 34.994 23.951 5.382 2.263 -1.153 C1 OSQ 16 OSQ C2 C14 C 0 1 N N R 27.514 35.838 25.212 5.668 1.837 0.288 C2 OSQ 17 OSQ C15 C15 C 0 1 N N N 23.447 43.785 21.112 -6.948 -1.296 0.517 C15 OSQ 18 OSQ C16 C16 C 0 1 Y N N 23.649 43.010 22.396 -6.593 0.105 0.088 C16 OSQ 19 OSQ C17 C17 C 0 1 Y N N 22.650 42.141 22.814 -7.620 1.024 -0.058 C17 OSQ 20 OSQ C18 C18 C 0 1 Y N N 22.792 41.407 23.976 -7.350 2.322 -0.444 C18 OSQ 21 OSQ C19 C19 C 0 1 Y N N 23.952 41.540 24.718 -6.045 2.711 -0.687 C19 OSQ 22 OSQ C20 C20 C 0 1 Y N N 24.938 42.426 24.318 -5.018 1.802 -0.546 C20 OSQ 23 OSQ C21 C21 C 0 1 Y N N 24.824 43.151 23.138 -5.286 0.488 -0.159 C21 OSQ 24 OSQ F1 F1 F 0 1 N N N 28.760 43.127 21.713 -1.761 -0.706 -1.317 F1 OSQ 25 OSQ F2 F2 F 0 1 N N N 27.178 41.750 22.278 -1.754 -1.696 0.742 F2 OSQ 26 OSQ O1 O1 O 0 1 N N N 28.404 39.389 23.858 2.016 1.174 0.842 O1 OSQ 27 OSQ C22 C22 C 0 1 Y N N 26.922 38.133 25.966 4.388 -0.151 0.197 C22 OSQ 28 OSQ N4 N4 N 0 1 N N N 27.272 37.229 24.873 4.520 1.087 0.810 N4 OSQ 29 OSQ O2 O2 O 0 1 N N N 26.040 34.119 26.071 7.988 1.468 0.550 O2 OSQ 30 OSQ H1 H1 H 0 1 N N N 24.410 45.304 19.935 -5.667 -2.402 -0.822 H1 OSQ 31 OSQ H2 H2 H 0 1 N N N 24.121 45.754 21.650 -5.924 -3.181 0.762 H2 OSQ 32 OSQ H3 H3 H 0 1 N N N 25.194 37.911 28.876 6.261 -2.686 -1.040 H3 OSQ 33 OSQ H4 H4 H 0 1 N N N 25.835 40.306 28.935 4.023 -3.612 -1.478 H4 OSQ 34 OSQ H5 H5 H 0 1 N N N 27.005 41.330 27.049 2.016 -2.346 -0.858 H5 OSQ 35 OSQ H6 H6 H 0 1 N N N 29.642 41.300 23.224 -0.517 1.281 -0.086 H6 OSQ 36 OSQ H7 H7 H 0 1 N N N 29.712 42.847 24.133 -0.512 0.510 1.518 H7 OSQ 37 OSQ H8 H8 H 0 1 N N N 27.172 43.733 24.446 -3.063 0.412 1.532 H8 OSQ 38 OSQ H9 H9 H 0 1 N N N 27.867 44.805 23.183 -2.966 1.311 -0.002 H9 OSQ 39 OSQ H10 H10 H 0 1 N N N 26.164 43.686 20.685 -4.661 -1.243 1.819 H10 OSQ 40 OSQ H11 H11 H 0 1 N N N 26.539 45.376 21.167 -3.664 -2.255 0.741 H11 OSQ 41 OSQ H12 H12 H 0 1 N N N 25.064 35.864 27.544 7.578 -0.922 0.089 H12 OSQ 42 OSQ H13 H13 H 0 1 N N N 28.036 42.023 25.603 0.599 -1.301 -0.343 H13 OSQ 43 OSQ H14 H14 H 0 1 N N N 27.827 33.945 24.228 5.224 1.378 -1.770 H14 OSQ 44 OSQ H15 H15 H 0 1 N N N 26.714 35.062 23.367 4.488 2.887 -1.177 H15 OSQ 45 OSQ H16 H16 H 0 1 N N N 28.485 35.365 23.347 6.229 2.829 -1.540 H16 OSQ 46 OSQ H17 H17 H 0 1 N N N 28.467 35.772 25.757 5.829 2.723 0.902 H17 OSQ 47 OSQ H18 H18 H 0 1 N N N 22.423 44.187 21.099 -7.817 -1.639 -0.045 H18 OSQ 48 OSQ H19 H19 H 0 1 N N N 23.584 43.102 20.261 -7.181 -1.301 1.582 H19 OSQ 49 OSQ H20 H20 H 0 1 N N N 21.751 42.038 22.224 -8.640 0.723 0.132 H20 OSQ 50 OSQ H21 H21 H 0 1 N N N 22.008 40.739 24.301 -8.156 3.032 -0.557 H21 OSQ 51 OSQ H22 H22 H 0 1 N N N 24.089 40.951 25.613 -5.831 3.726 -0.988 H22 OSQ 52 OSQ H23 H23 H 0 1 N N N 25.814 42.556 24.936 -4.000 2.108 -0.737 H23 OSQ 53 OSQ H24 H24 H 0 1 N N N 28.103 37.583 24.445 4.577 0.993 1.813 H24 OSQ 54 # # 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 OSQ C14 C15 SING N N 1 OSQ C14 C13 SING N N 2 OSQ C15 C16 SING N N 3 OSQ C13 N3 SING N N 4 OSQ F1 C11 SING N N 5 OSQ F2 C11 SING N N 6 OSQ C16 C17 DOUB Y N 7 OSQ C16 C21 SING Y N 8 OSQ C11 C12 SING N N 9 OSQ C11 C10 SING N N 10 OSQ N3 C21 SING N N 11 OSQ N3 C12 SING N N 12 OSQ C17 C18 SING Y N 13 OSQ C21 C20 DOUB Y N 14 OSQ C10 N2 SING N N 15 OSQ O1 C9 DOUB N N 16 OSQ C1 C2 SING N N 17 OSQ C18 C19 DOUB Y N 18 OSQ C20 C19 SING Y N 19 OSQ C9 N2 SING N N 20 OSQ C9 C8 SING N N 21 OSQ N4 C2 SING N N 22 OSQ N4 C22 SING N N 23 OSQ C2 C3 SING N N 24 OSQ C8 C22 DOUB Y N 25 OSQ C8 C7 SING Y N 26 OSQ C22 C4 SING Y N 27 OSQ O2 C3 DOUB N N 28 OSQ C3 N1 SING N N 29 OSQ N1 C4 SING N N 30 OSQ C4 C5 DOUB Y N 31 OSQ C7 C6 DOUB Y N 32 OSQ C5 C6 SING Y N 33 OSQ C14 H1 SING N N 34 OSQ C14 H2 SING N N 35 OSQ C5 H3 SING N N 36 OSQ C6 H4 SING N N 37 OSQ C7 H5 SING N N 38 OSQ C10 H6 SING N N 39 OSQ C10 H7 SING N N 40 OSQ C12 H8 SING N N 41 OSQ C12 H9 SING N N 42 OSQ C13 H10 SING N N 43 OSQ C13 H11 SING N N 44 OSQ N1 H12 SING N N 45 OSQ N2 H13 SING N N 46 OSQ C1 H14 SING N N 47 OSQ C1 H15 SING N N 48 OSQ C1 H16 SING N N 49 OSQ C2 H17 SING N N 50 OSQ C15 H18 SING N N 51 OSQ C15 H19 SING N N 52 OSQ C17 H20 SING N N 53 OSQ C18 H21 SING N N 54 OSQ C19 H22 SING N N 55 OSQ C20 H23 SING N N 56 OSQ N4 H24 SING N N 57 # # 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 OSQ InChI InChI 1.03 "InChI=1S/C22H24F2N4O2/c1-14-20(29)27-17-9-4-8-16(19(17)26-14)21(30)25-12-22(23,24)13-28-11-5-7-15-6-2-3-10-18(15)28/h2-4,6,8-10,14,26H,5,7,11-13H2,1H3,(H,25,30)(H,27,29)/t14-/m1/s1" OSQ InChIKey InChI 1.03 HTEQIZSWLJNYLH-CQSZACIVSA-N OSQ SMILES_CANONICAL CACTVS 3.385 "C[C@H]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34" OSQ SMILES CACTVS 3.385 "C[CH]1Nc2c(NC1=O)cccc2C(=O)NCC(F)(F)CN3CCCc4ccccc34" OSQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F" OSQ SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(=O)Nc2cccc(c2N1)C(=O)NCC(CN3CCCc4c3cccc4)(F)F" # _pdbx_chem_comp_identifier.comp_id OSQ _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 "(3~{R})-~{N}-[3-(3,4-dihydro-2~{H}-quinolin-1-yl)-2,2-bis(fluoranyl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-quinoxaline-5-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 OSQ "Create component" 2020-04-01 PDBE OSQ "Initial release" 2020-04-15 RCSB ##