data_GMQ # _chem_comp.id GMQ _chem_comp.name "6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H34 F N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-28 _chem_comp.pdbx_modified_date 2019-03-15 _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 639.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMQ _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 6HRP _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 GMQ C1 C1 C 0 1 N N N 21.387 5.658 0.999 2.677 2.340 -1.497 C1 GMQ 1 GMQ C2 C2 C 0 1 N N N 22.616 6.047 0.391 2.351 1.031 -1.059 C2 GMQ 2 GMQ C3 C3 C 0 1 N N N 23.614 6.562 1.103 1.266 0.850 -0.251 C3 GMQ 3 GMQ C4 C4 C 0 1 N N N 23.469 6.690 2.531 0.489 1.962 0.133 C4 GMQ 4 GMQ C9 C5 C 0 1 Y N N 23.620 5.972 -1.911 4.480 -0.092 -1.140 C9 GMQ 5 GMQ C10 C6 C 0 1 Y N N 23.316 5.608 -3.269 5.022 0.901 -0.325 C10 GMQ 6 GMQ C11 C7 C 0 1 Y N N 24.341 5.773 -4.191 6.357 0.868 -0.025 C11 GMQ 7 GMQ C12 C8 C 0 1 Y N N 25.575 6.241 -3.793 7.137 -0.173 -0.553 C12 GMQ 8 GMQ C13 C9 C 0 1 Y N N 25.758 6.524 -2.427 6.527 -1.134 -1.362 C13 GMQ 9 GMQ C15 C10 C 0 1 N N N 26.654 6.360 -4.796 8.580 -0.250 -0.258 C15 GMQ 10 GMQ O8 O1 O 0 1 N N N 20.436 5.205 0.395 3.640 2.523 -2.224 O8 GMQ 11 GMQ C24 C11 C 0 1 Y N N 24.564 7.188 3.325 -0.691 1.768 1.012 C24 GMQ 12 GMQ C32 C12 C 0 1 Y N N 25.048 10.066 8.440 -6.377 -0.032 0.476 C32 GMQ 13 GMQ C33 C13 C 0 1 Y N N 24.914 11.403 8.020 -6.161 -1.345 -0.001 C33 GMQ 14 GMQ C34 C14 C 0 1 N N N 24.949 11.734 6.615 -4.798 -1.877 0.004 C34 GMQ 15 GMQ C36 C15 C 0 1 Y N N 24.917 9.803 9.828 -7.668 0.501 0.483 C36 GMQ 16 GMQ C37 C16 C 0 1 Y N N 24.749 10.781 10.745 -8.721 -0.264 0.023 C37 GMQ 17 GMQ C38 C17 C 0 1 Y N N 24.713 12.099 10.349 -8.508 -1.554 -0.445 C38 GMQ 18 GMQ C39 C18 C 0 1 Y N N 24.752 12.426 8.995 -7.243 -2.098 -0.461 C39 GMQ 19 GMQ C44 C19 C 0 1 N N N 24.618 13.234 11.368 -9.675 -2.367 -0.941 C44 GMQ 20 GMQ N5 N1 N 0 1 N N N 22.363 6.296 3.127 0.803 3.170 -0.280 N5 GMQ 21 GMQ N6 N2 N 0 1 N N N 21.328 5.823 2.383 1.911 3.379 -1.109 N6 GMQ 22 GMQ N7 N3 N 0 1 N N N 22.586 5.845 -1.009 3.130 -0.058 -1.450 N7 GMQ 23 GMQ N14 N4 N 0 1 Y N N 24.788 6.376 -1.551 5.239 -1.065 -1.626 N14 GMQ 24 GMQ O16 O2 O 0 1 N N N 27.691 5.790 -4.582 9.270 0.748 -0.329 O16 GMQ 25 GMQ N17 N5 N 0 1 N N N 26.443 7.012 -5.939 9.134 -1.429 0.091 N17 GMQ 26 GMQ C18 C20 C 0 1 N N N 27.557 7.048 -6.946 10.551 -1.514 0.480 C18 GMQ 27 GMQ C19 C21 C 0 1 N N N 27.526 8.415 -7.640 10.642 -2.269 1.811 C19 GMQ 28 GMQ O20 O3 O 0 1 N N N 26.207 8.647 -8.181 9.939 -3.508 1.698 O20 GMQ 29 GMQ C21 C22 C 0 1 N N N 25.319 8.999 -7.104 8.539 -3.366 1.443 C21 GMQ 30 GMQ C22 C23 C 0 1 N N N 25.171 7.722 -6.270 8.339 -2.667 0.098 C22 GMQ 31 GMQ C23 C24 C 0 1 N N N 20.058 5.559 3.091 2.241 4.735 -1.556 C23 GMQ 32 GMQ C25 C25 C 0 1 Y N N 25.839 6.707 3.072 -0.700 2.304 2.298 C25 GMQ 33 GMQ C26 C26 C 0 1 Y N N 26.941 7.151 3.765 -1.799 2.123 3.115 C26 GMQ 34 GMQ C27 C27 C 0 1 Y N N 26.692 8.078 4.792 -2.892 1.411 2.660 C27 GMQ 35 GMQ C28 C28 C 0 1 Y N N 25.453 8.510 5.045 -2.892 0.873 1.378 C28 GMQ 36 GMQ C29 C29 C 0 1 Y N N 24.324 8.137 4.355 -1.794 1.055 0.550 C29 GMQ 37 GMQ N30 N6 N 0 1 N N N 25.335 9.460 6.134 -4.001 0.152 0.921 N30 GMQ 38 GMQ C31 C30 C 0 1 N N N 25.256 8.987 7.423 -5.220 0.730 0.957 C31 GMQ 39 GMQ N35 N7 N 0 1 N N N 25.166 10.812 5.707 -3.817 -1.144 0.440 N35 GMQ 40 GMQ C40 C31 C 0 1 N N N 23.069 8.819 4.641 -1.793 0.479 -0.842 C40 GMQ 41 GMQ O41 O4 O 0 1 N N N 22.518 8.360 5.881 -1.350 -0.879 -0.795 O41 GMQ 42 GMQ O42 O5 O 0 1 N N N 25.395 7.790 7.691 -5.356 1.864 1.381 O42 GMQ 43 GMQ F43 F1 F 0 1 N N N 24.911 8.487 10.249 -7.885 1.755 0.937 F43 GMQ 44 GMQ C45 C32 C 0 1 N N N 24.596 12.680 12.792 -10.959 -1.544 -0.819 C45 GMQ 45 GMQ C46 C33 C 0 1 N N N 25.916 14.089 11.234 -9.448 -2.744 -2.406 C46 GMQ 46 GMQ C47 C34 C 0 1 N N N 23.433 14.127 11.071 -9.804 -3.640 -0.101 C47 GMQ 47 GMQ H1 H1 H 0 1 N N N 24.524 6.881 0.616 1.003 -0.140 0.091 H1 GMQ 48 GMQ H2 H2 H 0 1 N N N 22.346 5.228 -3.555 4.395 1.689 0.065 H2 GMQ 49 GMQ H3 H3 H 0 1 N N N 24.170 5.532 -5.230 6.801 1.626 0.604 H3 GMQ 50 GMQ H4 H4 H 0 1 N N N 26.722 6.873 -2.088 7.116 -1.939 -1.774 H4 GMQ 51 GMQ H5 H5 H 0 1 N N N 24.794 12.757 6.306 -4.607 -2.877 -0.355 H5 GMQ 52 GMQ H6 H6 H 0 1 N N N 24.643 10.529 11.790 -9.721 0.145 0.028 H6 GMQ 53 GMQ H7 H7 H 0 1 N N N 24.659 13.457 8.686 -7.089 -3.102 -0.828 H7 GMQ 54 GMQ H8 H8 H 0 1 N N N 21.703 5.576 -1.393 2.727 -0.792 -1.939 H8 GMQ 55 GMQ H9 H9 H 0 1 N N N 27.415 6.249 -7.689 11.111 -2.051 -0.285 H9 GMQ 56 GMQ H10 H10 H 0 1 N N N 28.523 6.909 -6.439 10.960 -0.510 0.598 H10 GMQ 57 GMQ H11 H11 H 0 1 N N N 28.265 8.430 -8.455 11.688 -2.463 2.049 H11 GMQ 58 GMQ H12 H12 H 0 1 N N N 27.768 9.203 -6.911 10.195 -1.666 2.602 H12 GMQ 59 GMQ H13 H13 H 0 1 N N N 25.751 9.808 -6.497 8.073 -4.351 1.415 H13 GMQ 60 GMQ H14 H14 H 0 1 N N N 24.343 9.318 -7.498 8.084 -2.769 2.233 H14 GMQ 61 GMQ H15 H15 H 0 1 N N N 24.679 7.992 -5.324 7.285 -2.428 -0.038 H15 GMQ 62 GMQ H16 H16 H 0 1 N N N 24.531 7.025 -6.831 8.677 -3.318 -0.708 H16 GMQ 63 GMQ H17 H17 H 0 1 N N N 20.174 5.804 4.157 1.728 4.943 -2.495 H17 GMQ 64 GMQ H18 H18 H 0 1 N N N 19.260 6.180 2.657 1.922 5.454 -0.801 H18 GMQ 65 GMQ H19 H19 H 0 1 N N N 19.794 4.496 2.986 3.318 4.817 -1.704 H19 GMQ 66 GMQ H20 H20 H 0 1 N N N 25.972 5.958 2.305 0.153 2.861 2.657 H20 GMQ 67 GMQ H21 H21 H 0 1 N N N 27.939 6.808 3.534 -1.804 2.538 4.111 H21 GMQ 68 GMQ H22 H22 H 0 1 N N N 27.515 8.447 5.386 -3.749 1.272 3.302 H22 GMQ 69 GMQ H23 H23 H 0 1 N N N 23.252 9.902 4.705 -2.803 0.518 -1.252 H23 GMQ 70 GMQ H24 H24 H 0 1 N N N 22.354 8.616 3.830 -1.122 1.058 -1.475 H24 GMQ 71 GMQ H25 H25 H 0 1 N N N 21.701 8.814 6.052 -1.325 -1.315 -1.658 H25 GMQ 72 GMQ H26 H26 H 0 1 N N N 24.527 13.512 13.509 -10.868 -0.638 -1.418 H26 GMQ 73 GMQ H27 H27 H 0 1 N N N 23.726 12.018 12.914 -11.804 -2.133 -1.178 H27 GMQ 74 GMQ H28 H28 H 0 1 N N N 25.519 12.111 12.978 -11.121 -1.276 0.225 H28 GMQ 75 GMQ H29 H29 H 0 1 N N N 25.885 14.920 11.955 -8.533 -3.331 -2.493 H29 GMQ 76 GMQ H30 H30 H 0 1 N N N 26.793 13.458 11.440 -10.292 -3.333 -2.765 H30 GMQ 77 GMQ H31 H31 H 0 1 N N N 25.986 14.492 10.213 -9.357 -1.838 -3.005 H31 GMQ 78 GMQ H32 H32 H 0 1 N N N 23.386 14.935 11.816 -9.965 -3.371 0.943 H32 GMQ 79 GMQ H33 H33 H 0 1 N N N 23.544 14.561 10.066 -10.648 -4.228 -0.460 H33 GMQ 80 GMQ H34 H34 H 0 1 N N N 22.507 13.534 11.114 -8.889 -4.226 -0.188 H34 GMQ 81 # # 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 GMQ O20 C19 SING N N 1 GMQ O20 C21 SING N N 2 GMQ C19 C18 SING N N 3 GMQ C21 C22 SING N N 4 GMQ C18 N17 SING N N 5 GMQ C22 N17 SING N N 6 GMQ N17 C15 SING N N 7 GMQ C15 O16 DOUB N N 8 GMQ C15 C12 SING N N 9 GMQ C11 C12 DOUB Y N 10 GMQ C11 C10 SING Y N 11 GMQ C12 C13 SING Y N 12 GMQ C10 C9 DOUB Y N 13 GMQ C13 N14 DOUB Y N 14 GMQ C9 N14 SING Y N 15 GMQ C9 N7 SING N N 16 GMQ N7 C2 SING N N 17 GMQ C2 C1 SING N N 18 GMQ C2 C3 DOUB N N 19 GMQ O8 C1 DOUB N N 20 GMQ C1 N6 SING N N 21 GMQ C3 C4 SING N N 22 GMQ N6 C23 SING N N 23 GMQ N6 N5 SING N N 24 GMQ C4 N5 DOUB N N 25 GMQ C4 C24 SING N N 26 GMQ C25 C24 DOUB Y N 27 GMQ C25 C26 SING Y N 28 GMQ C24 C29 SING Y N 29 GMQ C26 C27 DOUB Y N 30 GMQ C29 C40 SING N N 31 GMQ C29 C28 DOUB Y N 32 GMQ C40 O41 SING N N 33 GMQ C27 C28 SING Y N 34 GMQ C28 N30 SING N N 35 GMQ N35 N30 SING N N 36 GMQ N35 C34 DOUB N N 37 GMQ N30 C31 SING N N 38 GMQ C34 C33 SING N N 39 GMQ C31 O42 DOUB N N 40 GMQ C31 C32 SING N N 41 GMQ C33 C32 DOUB Y N 42 GMQ C33 C39 SING Y N 43 GMQ C32 C36 SING Y N 44 GMQ C39 C38 DOUB Y N 45 GMQ C36 F43 SING N N 46 GMQ C36 C37 DOUB Y N 47 GMQ C38 C37 SING Y N 48 GMQ C38 C44 SING N N 49 GMQ C47 C44 SING N N 50 GMQ C46 C44 SING N N 51 GMQ C44 C45 SING N N 52 GMQ C3 H1 SING N N 53 GMQ C10 H2 SING N N 54 GMQ C11 H3 SING N N 55 GMQ C13 H4 SING N N 56 GMQ C34 H5 SING N N 57 GMQ C37 H6 SING N N 58 GMQ C39 H7 SING N N 59 GMQ N7 H8 SING N N 60 GMQ C18 H9 SING N N 61 GMQ C18 H10 SING N N 62 GMQ C19 H11 SING N N 63 GMQ C19 H12 SING N N 64 GMQ C21 H13 SING N N 65 GMQ C21 H14 SING N N 66 GMQ C22 H15 SING N N 67 GMQ C22 H16 SING N N 68 GMQ C23 H17 SING N N 69 GMQ C23 H18 SING N N 70 GMQ C23 H19 SING N N 71 GMQ C25 H20 SING N N 72 GMQ C26 H21 SING N N 73 GMQ C27 H22 SING N N 74 GMQ C40 H23 SING N N 75 GMQ C40 H24 SING N N 76 GMQ O41 H25 SING N N 77 GMQ C45 H26 SING N N 78 GMQ C45 H27 SING N N 79 GMQ C45 H28 SING N N 80 GMQ C46 H29 SING N N 81 GMQ C46 H30 SING N N 82 GMQ C46 H31 SING N N 83 GMQ C47 H32 SING N N 84 GMQ C47 H33 SING N N 85 GMQ C47 H34 SING N N 86 # # 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 GMQ InChI InChI 1.03 "InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)" GMQ InChIKey InChI 1.03 GLLQSOROVXWYRC-UHFFFAOYSA-N GMQ SMILES_CANONICAL CACTVS 3.385 "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO" GMQ SMILES CACTVS 3.385 "CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO" GMQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc(c3CO)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6)C" GMQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3cccc(c3CO)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C(=O)N6CCOCC6)C" # _pdbx_chem_comp_identifier.comp_id GMQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-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 GMQ "Create component" 2018-09-28 EBI GMQ "Initial release" 2019-03-20 RCSB ##