data_H82 # _chem_comp.id H82 _chem_comp.name "3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F3 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-11-21 _chem_comp.pdbx_modified_date 2019-09-04 _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 556.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H82 _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 6I8Z _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 H82 C5 C1 C 0 1 Y N N 5.258 22.849 29.052 -3.425 -1.159 0.218 C5 H82 1 H82 C6 C2 C 0 1 Y N N 4.472 21.702 29.310 -2.751 -2.328 -0.131 C6 H82 2 H82 C7 C3 C 0 1 Y N N 5.027 20.836 30.241 -1.381 -2.271 -0.311 C7 H82 3 H82 C15 C4 C 0 1 Y N N 5.659 24.594 27.440 -5.359 -0.030 0.839 C15 H82 4 H82 C17 C5 C 0 1 Y N N 7.006 26.574 27.531 -6.131 1.343 2.645 C17 H82 5 H82 C20 C6 C 0 1 Y N N 5.971 24.422 26.077 -5.796 0.941 -0.085 C20 H82 6 H82 C21 C7 C 0 1 N N N 6.198 23.746 23.767 -6.342 2.235 -2.046 C21 H82 7 H82 C24 C8 C 0 1 N N N 10.709 30.542 32.228 7.521 -0.194 -1.081 C24 H82 8 H82 C26 C9 C 0 1 N N N 11.673 30.237 29.947 7.620 -0.991 1.281 C26 H82 9 H82 C28 C10 C 0 1 N N N 12.199 33.846 31.057 10.977 -1.450 -0.333 C28 H82 10 H82 C1 C11 C 0 1 N N N 12.383 31.583 30.089 9.144 -1.031 1.155 C1 H82 11 H82 N2 N1 N 0 1 N N N 7.931 22.489 31.281 -0.730 1.169 0.347 N2 H82 12 H82 C3 C12 C 0 1 Y N N 6.816 22.202 30.548 -1.422 -0.021 0.185 C3 H82 13 H82 N4 N2 N 0 1 Y N N 6.405 23.113 29.647 -2.734 -0.035 0.366 N4 H82 14 H82 N8 N3 N 0 1 Y N N 6.184 21.064 30.876 -0.754 -1.116 -0.148 N8 H82 15 H82 C9 C13 C 0 1 N N N 3.159 21.387 28.652 -3.498 -3.625 -0.308 C9 H82 16 H82 F10 F1 F 0 1 N N N 2.572 20.324 29.161 -4.451 -3.479 -1.322 F10 H82 17 H82 F11 F2 F 0 1 N N N 2.278 22.378 28.774 -2.598 -4.638 -0.656 F11 H82 18 H82 F12 F3 F 0 1 N N N 3.290 21.148 27.344 -4.139 -3.961 0.889 F12 H82 19 H82 O13 O1 O 0 1 N N N 4.832 23.621 28.005 -4.768 -1.168 0.399 O13 H82 20 H82 C14 C14 C 0 1 N N N 7.030 25.017 24.004 -6.782 2.986 -0.781 C14 H82 21 H82 C16 C15 C 0 1 Y N N 6.160 25.672 28.161 -5.529 0.184 2.197 C16 H82 22 H82 C18 C16 C 0 1 Y N N 7.328 26.415 26.191 -6.568 2.298 1.743 C18 H82 23 H82 C19 C17 C 0 1 Y N N 6.812 25.349 25.459 -6.403 2.107 0.386 C19 H82 24 H82 N22 N4 N 1 1 N N N 11.593 32.487 30.980 9.516 -1.336 -0.232 N22 H82 25 H82 C23 C18 C 0 1 N N N 11.442 31.878 32.336 9.049 -0.264 -1.120 C23 H82 26 H82 C25 C19 C 0 1 N N N 11.450 29.594 31.305 7.065 0.093 0.353 C25 H82 27 H82 N27 N5 N 0 1 N N N 10.719 28.331 31.178 5.601 0.086 0.412 N27 H82 28 H82 C29 C20 C 0 1 Y N N 9.678 25.660 30.425 2.755 0.032 0.539 C29 H82 29 H82 C30 C21 C 0 1 Y N N 10.227 25.999 31.662 3.435 1.197 0.174 C30 H82 30 H82 C31 C22 C 0 1 Y N N 10.011 25.170 32.761 2.716 2.356 -0.133 C31 H82 31 H82 C32 C23 C 0 1 Y N N 9.267 24.007 32.616 1.337 2.345 -0.076 C32 H82 32 H82 C33 C24 C 0 1 Y N N 8.708 23.666 31.362 0.663 1.179 0.289 C33 H82 33 H82 C34 C25 C 0 1 Y N N 8.933 24.506 30.271 1.379 0.025 0.590 C34 H82 34 H82 O35 O2 O 0 1 N N N 9.037 23.090 33.606 0.635 3.471 -0.374 O35 H82 35 H82 C36 C26 C 0 1 N N N 9.643 23.301 34.888 1.390 4.629 -0.739 C36 H82 36 H82 C37 C27 C 0 1 N N N 11.085 27.215 31.832 4.909 1.204 0.115 C37 H82 37 H82 O38 O3 O 0 1 N N N 12.072 27.182 32.564 5.500 2.218 -0.203 O38 H82 38 H82 C39 C28 C 0 1 N N N 5.569 23.388 25.096 -5.725 0.949 -1.552 C39 H82 39 H82 O40 O4 O 0 1 N N N 4.858 22.422 25.303 -5.252 0.074 -2.246 O40 H82 40 H82 H44 H1 H 0 1 N N N 4.495 19.924 30.467 -0.828 -3.158 -0.582 H44 H82 41 H82 H48 H2 H 0 1 N N N 7.416 27.404 28.087 -6.262 1.505 3.705 H48 H82 42 H82 H50 H3 H 0 1 N N N 5.417 23.938 23.017 -7.205 2.022 -2.678 H50 H82 43 H82 H51 H4 H 0 1 N N N 6.846 22.927 23.421 -5.606 2.820 -2.596 H51 H82 44 H82 H56 H5 H 0 1 N N N 9.698 30.716 31.830 7.176 0.604 -1.739 H56 H82 45 H82 H55 H6 H 0 1 N N N 10.636 30.089 33.228 7.104 -1.145 -1.412 H55 H82 46 H82 H58 H7 H 0 1 N N N 10.700 30.393 29.459 7.206 -1.959 0.999 H58 H82 47 H82 H59 H8 H 0 1 N N N 12.290 29.568 29.329 7.346 -0.763 2.311 H59 H82 48 H82 H62 H9 H 0 1 N N N 11.593 34.481 31.719 11.324 -2.250 0.321 H62 H82 49 H82 H63 H10 H 0 1 N N N 13.221 33.770 31.457 11.254 -1.676 -1.362 H63 H82 50 H82 H61 H11 H 0 1 N N N 12.231 34.290 30.051 11.437 -0.509 -0.031 H61 H82 51 H82 H42 H12 H 0 1 N N N 13.381 31.424 30.524 9.558 -0.063 1.437 H42 H82 52 H82 H41 H13 H 0 1 N N N 12.485 32.047 29.097 9.543 -1.802 1.814 H41 H82 53 H82 H43 H14 H 0 1 N N N 8.252 21.739 31.859 -1.215 1.995 0.501 H43 H82 54 H82 H46 H15 H 0 1 N N N 8.095 24.827 23.804 -6.263 3.943 -0.715 H46 H82 55 H82 H45 H16 H 0 1 N N N 6.677 25.837 23.362 -7.860 3.145 -0.796 H45 H82 56 H82 H47 H17 H 0 1 N N N 5.894 25.806 29.199 -5.191 -0.557 2.906 H47 H82 57 H82 H49 H18 H 0 1 N N N 7.985 27.125 25.711 -7.037 3.201 2.104 H49 H82 58 H82 H52 H19 H 0 1 N N N 10.679 32.582 30.585 9.091 -2.208 -0.510 H52 H82 59 H82 H53 H20 H 0 1 N N N 12.437 31.713 32.775 9.377 -0.468 -2.139 H53 H82 60 H82 H54 H21 H 0 1 N N N 10.866 32.559 32.979 9.464 0.688 -0.789 H54 H82 61 H82 H57 H22 H 0 1 N N N 12.435 29.388 31.749 7.439 1.068 0.666 H57 H82 62 H82 H60 H23 H 0 1 N N N 9.917 28.298 30.582 5.130 -0.723 0.665 H60 H82 63 H82 H64 H24 H 0 1 N N N 9.837 26.308 29.576 3.308 -0.864 0.777 H64 H82 64 H82 H65 H25 H 0 1 N N N 10.422 25.432 33.725 3.239 3.258 -0.415 H65 H82 65 H82 H66 H26 H 0 1 N N N 8.524 24.254 29.304 0.854 -0.876 0.871 H66 H82 66 H82 H67 H27 H 0 1 N N N 9.362 22.482 35.566 0.710 5.454 -0.951 H67 H82 67 H82 H68 H28 H 0 1 N N N 10.737 23.326 34.777 2.051 4.905 0.082 H68 H82 68 H82 H69 H29 H 0 1 N N N 9.295 24.258 35.305 1.984 4.410 -1.626 H69 H82 69 # # 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 H82 C21 C14 SING N N 1 H82 C21 C39 SING N N 2 H82 C14 C19 SING N N 3 H82 C39 O40 DOUB N N 4 H82 C39 C20 SING N N 5 H82 C19 C20 DOUB Y N 6 H82 C19 C18 SING Y N 7 H82 C20 C15 SING Y N 8 H82 C18 C17 DOUB Y N 9 H82 F12 C9 SING N N 10 H82 C15 O13 SING N N 11 H82 C15 C16 DOUB Y N 12 H82 C17 C16 SING Y N 13 H82 O13 C5 SING N N 14 H82 C9 F11 SING N N 15 H82 C9 F10 SING N N 16 H82 C9 C6 SING N N 17 H82 C5 C6 DOUB Y N 18 H82 C5 N4 SING Y N 19 H82 C6 C7 SING Y N 20 H82 N4 C3 DOUB Y N 21 H82 C26 C1 SING N N 22 H82 C26 C25 SING N N 23 H82 C1 N22 SING N N 24 H82 C7 N8 DOUB Y N 25 H82 C34 C29 DOUB Y N 26 H82 C34 C33 SING Y N 27 H82 C29 C30 SING Y N 28 H82 C3 N8 SING Y N 29 H82 C3 N2 SING N N 30 H82 N22 C28 SING N N 31 H82 N22 C23 SING N N 32 H82 N27 C25 SING N N 33 H82 N27 C37 SING N N 34 H82 N2 C33 SING N N 35 H82 C25 C24 SING N N 36 H82 C33 C32 DOUB Y N 37 H82 C30 C37 SING N N 38 H82 C30 C31 DOUB Y N 39 H82 C37 O38 DOUB N N 40 H82 C24 C23 SING N N 41 H82 C32 C31 SING Y N 42 H82 C32 O35 SING N N 43 H82 O35 C36 SING N N 44 H82 C7 H44 SING N N 45 H82 C17 H48 SING N N 46 H82 C21 H50 SING N N 47 H82 C21 H51 SING N N 48 H82 C24 H56 SING N N 49 H82 C24 H55 SING N N 50 H82 C26 H58 SING N N 51 H82 C26 H59 SING N N 52 H82 C28 H62 SING N N 53 H82 C28 H63 SING N N 54 H82 C28 H61 SING N N 55 H82 C1 H42 SING N N 56 H82 C1 H41 SING N N 57 H82 N2 H43 SING N N 58 H82 C14 H46 SING N N 59 H82 C14 H45 SING N N 60 H82 C16 H47 SING N N 61 H82 C18 H49 SING N N 62 H82 N22 H52 SING N N 63 H82 C23 H53 SING N N 64 H82 C23 H54 SING N N 65 H82 C25 H57 SING N N 66 H82 N27 H60 SING N N 67 H82 C29 H64 SING N N 68 H82 C31 H65 SING N N 69 H82 C34 H66 SING N N 70 H82 C36 H67 SING N N 71 H82 C36 H68 SING N N 72 H82 C36 H69 SING N N 73 # # 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 H82 InChI InChI 1.03 "InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)/p+1" H82 InChIKey InChI 1.03 QUSSZSMDFABHLI-UHFFFAOYSA-O H82 SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5" H82 SMILES CACTVS 3.385 "COc1cc(ccc1Nc2ncc(c(Oc3cccc4CCC(=O)c34)n2)C(F)(F)F)C(=O)NC5CC[NH+](C)CC5" H82 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F" H82 SMILES "OpenEye OEToolkits" 2.0.6 "C[NH+]1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc(c(n3)Oc4cccc5c4C(=O)CC5)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id H82 _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 "3-methoxy-~{N}-(1-methylpiperidin-1-ium-4-yl)-4-[[4-[(3-oxidanylidene-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H82 "Create component" 2018-11-21 EBI H82 "Other modification" 2018-11-22 EBI H82 "Initial release" 2019-02-20 RCSB H82 "Other modification" 2019-09-04 EBI ##