data_75H # _chem_comp.id 75H _chem_comp.name "N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H29 F N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-29 _chem_comp.pdbx_modified_date 2016-09-16 _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 556.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 75H _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 5T3Q _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 75H C16 C1 C 0 1 N N N 20.602 -6.929 27.416 -11.363 -0.920 -1.552 C16 75H 1 75H O2 O1 O 0 1 N N N 19.718 -6.721 26.274 -10.887 -0.036 -0.535 O2 75H 2 75H C2 C2 C 0 1 Y N N 20.305 -6.336 25.109 -9.542 0.044 -0.367 C2 75H 3 75H C3 C3 C 0 1 Y N N 21.649 -5.960 25.065 -9.025 0.880 0.597 C3 75H 4 75H C1 C4 C 0 1 Y N N 19.527 -6.288 23.948 -8.698 -0.727 -1.172 C1 75H 5 75H C6 C5 C 0 1 Y N N 20.121 -5.894 22.745 -7.347 -0.665 -1.023 C6 75H 6 75H C5 C6 C 0 1 Y N N 21.480 -5.541 22.702 -6.789 0.180 -0.054 C5 75H 7 75H C4 C7 C 0 1 Y N N 22.244 -5.573 23.867 -7.634 0.962 0.771 C4 75H 8 75H N1 N1 N 0 1 Y N N 23.558 -5.216 23.836 -7.104 1.770 1.696 N1 75H 9 75H C7 C8 C 0 1 Y N N 24.155 -4.816 22.716 -5.806 1.863 1.867 C7 75H 10 75H C8 C9 C 0 1 Y N N 23.443 -4.754 21.515 -4.912 1.129 1.098 C8 75H 11 75H C9 C10 C 0 1 Y N N 22.078 -5.122 21.505 -5.389 0.268 0.125 C9 75H 12 75H O1 O2 O 0 1 N N N 21.290 -5.099 20.379 -4.541 -0.461 -0.640 O1 75H 13 75H C10 C11 C 0 1 Y N N 21.693 -4.479 19.245 -3.206 -0.244 -0.497 C10 75H 14 75H C11 C12 C 0 1 Y N N 22.066 -5.263 18.163 -2.492 -0.925 0.481 C11 75H 15 75H C12 C13 C 0 1 Y N N 22.462 -4.674 16.971 -1.135 -0.704 0.625 C12 75H 16 75H F1 F1 F 0 1 N N N 22.041 -6.609 18.260 -3.124 -1.802 1.291 F1 75H 17 75H C15 C14 C 0 1 Y N N 21.706 -3.085 19.135 -2.556 0.653 -1.332 C15 75H 18 75H C14 C15 C 0 1 Y N N 22.130 -2.495 17.937 -1.200 0.874 -1.188 C14 75H 19 75H C13 C16 C 0 1 Y N N 22.502 -3.285 16.841 -0.486 0.198 -0.207 C13 75H 20 75H N2 N2 N 0 1 N N N 22.928 -2.818 15.648 0.888 0.423 -0.062 N2 75H 21 75H C22 C17 C 0 1 N N N 23.076 -1.522 15.283 1.704 -0.593 0.286 C22 75H 22 75H O5 O3 O 0 1 N N N 22.877 -0.536 16.000 1.235 -1.680 0.567 O5 75H 23 75H C17 C18 C 0 1 N N N 23.687 -1.341 13.900 3.156 -0.386 0.326 C17 75H 24 75H C19 C19 C 0 1 N N N 24.090 -2.345 13.034 3.878 0.859 0.017 C19 75H 25 75H O3 O4 O 0 1 N N N 23.968 -3.571 13.221 3.387 1.920 -0.321 O3 75H 26 75H C18 C20 C 0 1 N N N 24.031 -0.154 13.266 4.115 -1.321 0.666 C18 75H 27 75H C21 C21 C 0 1 N N N 23.802 1.263 13.829 3.849 -2.749 1.066 C21 75H 28 75H N3 N3 N 0 1 N N N 24.564 -0.482 12.078 5.327 -0.741 0.579 N3 75H 29 75H C28 C22 C 0 1 N N N 25.052 0.512 11.086 6.601 -1.408 0.862 C28 75H 30 75H C29 C23 C 0 1 N N N 23.938 1.114 10.173 7.123 -2.071 -0.414 C29 75H 31 75H C30 C24 C 0 1 N N N 24.561 1.983 9.087 7.299 -1.013 -1.504 C30 75H 32 75H C31 C25 C 0 1 N N N 22.937 1.969 10.951 8.471 -2.737 -0.127 C31 75H 33 75H O4 O5 O 0 1 N N N 23.254 0.048 9.530 6.189 -3.059 -0.854 O4 75H 34 75H N4 N4 N 0 1 N N N 24.564 -1.728 11.936 5.190 0.592 0.183 N4 75H 35 75H C20 C26 C 0 1 Y N N 25.147 -2.420 10.969 6.238 1.499 -0.009 C20 75H 36 75H C23 C27 C 0 1 Y N N 26.546 -2.396 11.073 6.323 2.224 -1.191 C23 75H 37 75H C24 C28 C 0 1 Y N N 27.349 -3.086 10.171 7.358 3.118 -1.378 C24 75H 38 75H C25 C29 C 0 1 Y N N 26.745 -3.845 9.177 8.310 3.293 -0.389 C25 75H 39 75H C26 C30 C 0 1 Y N N 25.356 -3.896 9.093 8.228 2.572 0.788 C26 75H 40 75H C27 C31 C 0 1 Y N N 24.543 -3.200 9.989 7.192 1.681 0.983 C27 75H 41 75H H1 H1 H 0 1 N N N 20.008 -7.236 28.289 -12.452 -0.889 -1.580 H1 75H 42 75H H2 H2 H 0 1 N N N 21.333 -7.715 27.176 -10.965 -0.610 -2.518 H2 75H 43 75H H3 H3 H 0 1 N N N 21.133 -5.993 27.644 -11.034 -1.936 -1.332 H3 75H 44 75H H4 H4 H 0 1 N N N 22.235 -5.969 25.972 -9.686 1.468 1.216 H4 75H 45 75H H5 H5 H 0 1 N N N 18.480 -6.552 23.980 -9.124 -1.380 -1.920 H5 75H 46 75H H6 H6 H 0 1 N N N 19.530 -5.861 21.842 -6.705 -1.267 -1.651 H6 75H 47 75H H7 H7 H 0 1 N N N 25.198 -4.537 22.735 -5.422 2.528 2.626 H7 75H 48 75H H8 H8 H 0 1 N N N 23.929 -4.429 20.607 -3.849 1.226 1.261 H8 75H 49 75H H9 H9 H 0 1 N N N 22.742 -5.297 16.135 -0.579 -1.233 1.386 H9 75H 50 75H H10 H10 H 0 1 N N N 21.392 -2.469 19.965 -3.111 1.179 -2.095 H10 75H 51 75H H11 H11 H 0 1 N N N 22.171 -1.419 17.857 -0.695 1.573 -1.839 H11 75H 52 75H H12 H12 H 0 1 N N N 23.160 -3.504 14.958 1.253 1.309 -0.211 H12 75H 53 75H H13 H13 H 0 1 N N N 23.347 1.192 14.828 2.784 -2.962 0.967 H13 75H 54 75H H14 H14 H 0 1 N N N 24.765 1.789 13.901 4.415 -3.420 0.419 H14 75H 55 75H H15 H15 H 0 1 N N N 23.130 1.819 13.159 4.154 -2.899 2.101 H15 75H 56 75H H16 H16 H 0 1 N N N 25.795 0.019 10.442 7.325 -0.673 1.213 H16 75H 57 75H H17 H17 H 0 1 N N N 25.531 1.337 11.633 6.451 -2.166 1.631 H17 75H 58 75H H18 H18 H 0 1 N N N 25.101 2.821 9.552 7.611 -1.494 -2.431 H18 75H 59 75H H19 H19 H 0 1 N N N 25.263 1.380 8.493 6.353 -0.496 -1.664 H19 75H 60 75H H20 H20 H 0 1 N N N 23.769 2.375 8.432 8.057 -0.294 -1.194 H20 75H 61 75H H21 H21 H 0 1 N N N 22.473 1.362 11.743 8.346 -3.491 0.650 H21 75H 62 75H H22 H22 H 0 1 N N N 23.460 2.824 11.404 8.843 -3.209 -1.036 H22 75H 63 75H H23 H23 H 0 1 N N N 22.158 2.336 10.266 9.184 -1.984 0.209 H23 75H 64 75H H24 H24 H 0 1 N N N 22.854 -0.513 10.184 6.028 -3.763 -0.212 H24 75H 65 75H H25 H25 H 0 1 N N N 27.008 -1.831 11.869 5.580 2.088 -1.963 H25 75H 66 75H H26 H26 H 0 1 N N N 28.425 -3.032 10.242 7.425 3.682 -2.296 H26 75H 67 75H H27 H27 H 0 1 N N N 27.351 -4.394 8.471 9.118 3.993 -0.538 H27 75H 68 75H H28 H28 H 0 1 N N N 24.897 -4.489 8.316 8.973 2.711 1.558 H28 75H 69 75H H29 H29 H 0 1 N N N 23.467 -3.266 9.923 7.129 1.118 1.903 H29 75H 70 # 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 75H C30 C29 SING N N 1 75H C26 C25 DOUB Y N 2 75H C26 C27 SING Y N 3 75H C25 C24 SING Y N 4 75H O4 C29 SING N N 5 75H C27 C20 DOUB Y N 6 75H C24 C23 DOUB Y N 7 75H C29 C31 SING N N 8 75H C29 C28 SING N N 9 75H C20 C23 SING Y N 10 75H C20 N4 SING N N 11 75H C28 N3 SING N N 12 75H N4 N3 SING N N 13 75H N4 C19 SING N N 14 75H N3 C18 SING N N 15 75H C19 O3 DOUB N N 16 75H C19 C17 SING N N 17 75H C18 C21 SING N N 18 75H C18 C17 DOUB N N 19 75H C17 C22 SING N N 20 75H C22 N2 SING N N 21 75H C22 O5 DOUB N N 22 75H N2 C13 SING N N 23 75H C13 C12 DOUB Y N 24 75H C13 C14 SING Y N 25 75H C12 C11 SING Y N 26 75H C14 C15 DOUB Y N 27 75H C11 F1 SING N N 28 75H C11 C10 DOUB Y N 29 75H C15 C10 SING Y N 30 75H C10 O1 SING N N 31 75H O1 C9 SING N N 32 75H C9 C8 DOUB Y N 33 75H C9 C5 SING Y N 34 75H C8 C7 SING Y N 35 75H C5 C6 DOUB Y N 36 75H C5 C4 SING Y N 37 75H C7 N1 DOUB Y N 38 75H C6 C1 SING Y N 39 75H N1 C4 SING Y N 40 75H C4 C3 DOUB Y N 41 75H C1 C2 DOUB Y N 42 75H C3 C2 SING Y N 43 75H C2 O2 SING N N 44 75H O2 C16 SING N N 45 75H C16 H1 SING N N 46 75H C16 H2 SING N N 47 75H C16 H3 SING N N 48 75H C3 H4 SING N N 49 75H C1 H5 SING N N 50 75H C6 H6 SING N N 51 75H C7 H7 SING N N 52 75H C8 H8 SING N N 53 75H C12 H9 SING N N 54 75H C15 H10 SING N N 55 75H C14 H11 SING N N 56 75H N2 H12 SING N N 57 75H C21 H13 SING N N 58 75H C21 H14 SING N N 59 75H C21 H15 SING N N 60 75H C28 H16 SING N N 61 75H C28 H17 SING N N 62 75H C30 H18 SING N N 63 75H C30 H19 SING N N 64 75H C30 H20 SING N N 65 75H C31 H21 SING N N 66 75H C31 H22 SING N N 67 75H C31 H23 SING N N 68 75H O4 H24 SING N N 69 75H C23 H25 SING N N 70 75H C24 H26 SING N N 71 75H C25 H27 SING N N 72 75H C26 H28 SING N N 73 75H C27 H29 SING N N 74 # 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 75H SMILES ACDLabs 12.01 "COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5" 75H InChI InChI 1.03 "InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)" 75H InChIKey InChI 1.03 UYMSIPINLJNNOU-UHFFFAOYSA-N 75H SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1" 75H SMILES CACTVS 3.385 "COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1" 75H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC" 75H SMILES "OpenEye OEToolkits" 2.0.5 "CC1=C(C(=O)N(N1CC(C)(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC" # 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 75H "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide" 75H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[3-fluoranyl-4-(7-methoxyquinolin-4-yl)oxy-phenyl]-5-methyl-1-(2-methyl-2-oxidanyl-propyl)-3-oxidanylidene-2-phenyl-pyrazole-4-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 75H "Create component" 2016-08-29 RCSB 75H "Initial release" 2016-09-21 RCSB #