data_8OV # _chem_comp.id 8OV _chem_comp.name "N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 F3 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2017-10-13 _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 557.567 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8OV _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 5UWD _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 8OV N1 N1 N 0 1 Y N N 25.179 -15.450 51.057 -0.338 -1.499 -0.112 N1 8OV 1 8OV N3 N2 N 0 1 Y N N 24.999 -13.341 49.887 1.737 -0.487 -0.268 N3 8OV 2 8OV C4 C1 C 0 1 Y N N 23.714 -13.559 49.598 2.350 -1.666 -0.264 C4 8OV 3 8OV C5 C2 C 0 1 Y N N 23.037 -14.720 50.047 1.581 -2.829 -0.178 C5 8OV 4 8OV C6 C3 C 0 1 Y N N 23.838 -15.670 50.761 0.207 -2.707 -0.102 C6 8OV 5 8OV C7 C4 C 0 1 N N N 21.612 -14.985 49.696 2.235 -4.187 -0.170 C7 8OV 6 8OV C13 C5 C 0 1 Y N N 24.165 -10.362 48.771 3.983 0.445 -1.335 C13 8OV 7 8OV C15 C6 C 0 1 Y N N 25.314 -9.593 46.681 5.972 1.722 -0.949 C15 8OV 8 8OV C17 C7 C 0 1 Y N N 24.254 -11.803 46.750 5.733 -0.451 0.049 C17 8OV 9 8OV C20 C8 C 0 1 N N N 26.478 -10.599 42.417 9.560 2.214 1.389 C20 8OV 10 8OV C21 C9 C 0 1 N N N 27.901 -10.528 41.853 9.781 3.672 1.795 C21 8OV 11 8OV C24 C10 C 0 1 Y N N 27.758 -12.680 50.328 -1.577 0.937 -0.005 C24 8OV 12 8OV C26 C11 C 0 1 Y N N 29.621 -10.998 50.496 -3.668 2.028 -0.474 C26 8OV 13 8OV C28 C12 C 0 1 Y N N 27.941 -10.855 48.657 -3.591 0.158 1.037 C28 8OV 14 8OV C2 C13 C 0 1 Y N N 25.739 -14.253 50.574 0.417 -0.412 -0.193 C2 8OV 15 8OV F8 F1 F 0 1 N N N 21.367 -16.367 49.779 1.251 -5.178 -0.079 F8 8OV 16 8OV F9 F2 F 0 1 N N N 20.708 -14.380 50.554 2.963 -4.361 -1.352 F9 8OV 17 8OV F10 F3 F 0 1 N N N 21.270 -14.491 48.389 3.097 -4.283 0.927 F10 8OV 18 8OV N11 N3 N 0 1 N N N 23.069 -12.539 48.838 3.732 -1.741 -0.343 N11 8OV 19 8OV C12 C14 C 0 1 Y N N 23.816 -11.547 48.125 4.484 -0.581 -0.543 C12 8OV 20 8OV C14 C15 C 0 1 Y N N 24.895 -9.397 48.035 4.729 1.591 -1.537 C14 8OV 21 8OV C16 C16 C 0 1 Y N N 25.054 -10.841 46.019 6.477 0.703 -0.152 C16 8OV 22 8OV N18 N4 N 0 1 N N N 25.406 -11.077 44.630 7.736 0.837 0.443 N18 8OV 23 8OV C19 C17 C 0 1 N N N 26.300 -10.228 43.911 8.158 2.046 0.863 C19 8OV 24 8OV O22 O1 O 0 1 N N N 26.922 -9.234 44.385 7.409 2.999 0.817 O22 8OV 25 8OV N23 N5 N 0 1 N N N 27.076 -13.849 50.805 -0.191 0.832 -0.200 N23 8OV 26 8OV C25 C18 C 0 1 Y N N 28.922 -12.157 51.017 -2.300 1.926 -0.668 C25 8OV 27 8OV C27 C19 C 0 1 Y N N 29.133 -10.282 49.298 -4.314 1.146 0.381 C27 8OV 28 8OV C29 C20 C 0 1 Y N N 27.281 -11.983 49.156 -2.227 0.054 0.844 C29 8OV 29 8OV N30 N6 N 0 1 N N N 29.763 -9.104 48.654 -5.696 1.248 0.578 N30 8OV 30 8OV C31 C21 C 0 1 N N N 30.920 -8.367 49.357 -6.172 0.219 1.511 C31 8OV 31 8OV C32 C22 C 0 1 N N N 31.458 -7.199 48.478 -7.647 0.475 1.840 C32 8OV 32 8OV N33 N7 N 0 1 N N N 30.255 -6.482 47.887 -8.398 0.567 0.579 N33 8OV 33 8OV C34 C23 C 0 1 N N N 29.554 -7.304 46.844 -7.900 1.480 -0.462 C34 8OV 34 8OV C35 C24 C 0 1 N N N 28.785 -8.323 47.715 -6.416 1.183 -0.701 C35 8OV 35 8OV C36 C25 C 0 1 N N N 29.836 -5.217 48.432 -9.512 -0.165 0.382 C36 8OV 36 8OV O37 O2 O 0 1 N N N 30.477 -4.606 49.395 -9.966 -0.834 1.286 O37 8OV 37 8OV C38 C26 C 0 1 N N N 28.567 -4.520 47.845 -10.195 -0.153 -0.961 C38 8OV 38 8OV O39 O3 O 0 1 N N N 29.313 -12.923 52.126 -1.665 2.789 -1.505 O39 8OV 39 8OV C40 C27 C 0 1 N N N 29.508 -12.385 53.467 -2.470 3.776 -2.152 C40 8OV 40 8OV H1 H1 H 0 1 N N N 23.382 -16.595 51.082 -0.417 -3.586 -0.036 H1 8OV 41 8OV H2 H2 H 0 1 N N N 23.888 -10.185 49.800 3.012 0.346 -1.796 H2 8OV 42 8OV H3 H3 H 0 1 N N N 25.827 -8.801 46.156 6.552 2.619 -1.109 H3 8OV 43 8OV H4 H4 H 0 1 N N N 23.974 -12.730 46.271 6.125 -1.247 0.665 H4 8OV 44 8OV H5 H5 H 0 1 N N N 25.851 -9.914 41.827 10.274 1.941 0.613 H5 8OV 45 8OV H6 H6 H 0 1 N N N 26.119 -11.630 42.285 9.702 1.570 2.257 H6 8OV 46 8OV H7 H7 H 0 1 N N N 27.890 -10.813 40.791 9.066 3.946 2.571 H7 8OV 47 8OV H8 H8 H 0 1 N N N 28.284 -9.502 41.953 10.795 3.794 2.175 H8 8OV 48 8OV H9 H9 H 0 1 N N N 28.551 -11.218 42.411 9.639 4.317 0.927 H9 8OV 49 8OV H10 H10 H 0 1 N N N 30.515 -10.651 50.993 -4.231 2.793 -0.987 H10 8OV 50 8OV H11 H11 H 0 1 N N N 27.558 -10.385 47.763 -4.096 -0.530 1.699 H11 8OV 51 8OV H12 H12 H 0 1 N N N 22.070 -12.516 48.802 4.176 -2.599 -0.259 H12 8OV 52 8OV H13 H13 H 0 1 N N N 25.148 -8.466 48.520 4.339 2.385 -2.157 H13 8OV 53 8OV H14 H14 H 0 1 N N N 25.007 -11.864 44.160 8.306 0.059 0.553 H14 8OV 54 8OV H15 H15 H 0 1 N N N 27.619 -14.462 51.379 0.342 1.630 -0.340 H15 8OV 55 8OV H16 H16 H 0 1 N N N 26.395 -12.341 48.654 -1.666 -0.715 1.355 H16 8OV 56 8OV H17 H17 H 0 1 N N N 31.737 -9.079 49.547 -6.068 -0.765 1.052 H17 8OV 57 8OV H18 H18 H 0 1 N N N 30.558 -7.960 50.313 -5.583 0.257 2.427 H18 8OV 58 8OV H19 H19 H 0 1 N N N 32.092 -7.597 47.672 -8.037 -0.347 2.439 H19 8OV 59 8OV H20 H20 H 0 1 N N N 32.044 -6.503 49.096 -7.741 1.409 2.395 H20 8OV 60 8OV H21 H21 H 0 1 N N N 30.272 -7.806 46.179 -8.458 1.321 -1.385 H21 8OV 61 8OV H22 H22 H 0 1 N N N 28.867 -6.690 46.244 -8.020 2.511 -0.132 H22 8OV 62 8OV H23 H23 H 0 1 N N N 28.047 -7.787 48.329 -6.003 1.922 -1.388 H23 8OV 63 8OV H24 H24 H 0 1 N N N 28.267 -9.038 47.060 -6.308 0.187 -1.128 H24 8OV 64 8OV H25 H25 H 0 1 N N N 28.399 -3.565 48.364 -9.594 0.420 -1.669 H25 8OV 65 8OV H26 H26 H 0 1 N N N 28.716 -4.332 46.771 -10.305 -1.175 -1.323 H26 8OV 66 8OV H27 H27 H 0 1 N N N 27.692 -5.172 47.985 -11.179 0.307 -0.865 H27 8OV 67 8OV H28 H28 H 0 1 N N N 29.812 -13.195 54.147 -1.841 4.398 -2.789 H28 8OV 68 8OV H29 H29 H 0 1 N N N 30.292 -11.613 53.442 -3.230 3.285 -2.760 H29 8OV 69 8OV H30 H30 H 0 1 N N N 28.567 -11.941 53.824 -2.954 4.400 -1.400 H30 8OV 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 8OV C21 C20 SING N N 1 8OV C20 C19 SING N N 2 8OV C19 O22 DOUB N N 3 8OV C19 N18 SING N N 4 8OV N18 C16 SING N N 5 8OV C16 C15 DOUB Y N 6 8OV C16 C17 SING Y N 7 8OV C15 C14 SING Y N 8 8OV C17 C12 DOUB Y N 9 8OV C34 C35 SING N N 10 8OV C34 N33 SING N N 11 8OV C35 N30 SING N N 12 8OV C38 C36 SING N N 13 8OV N33 C36 SING N N 14 8OV N33 C32 SING N N 15 8OV C14 C13 DOUB Y N 16 8OV C12 C13 SING Y N 17 8OV C12 N11 SING N N 18 8OV F10 C7 SING N N 19 8OV C36 O37 DOUB N N 20 8OV C32 C31 SING N N 21 8OV N30 C27 SING N N 22 8OV N30 C31 SING N N 23 8OV C28 C29 DOUB Y N 24 8OV C28 C27 SING Y N 25 8OV N11 C4 SING N N 26 8OV C29 C24 SING Y N 27 8OV C27 C26 DOUB Y N 28 8OV C4 N3 DOUB Y N 29 8OV C4 C5 SING Y N 30 8OV C7 F8 SING N N 31 8OV C7 C5 SING N N 32 8OV C7 F9 SING N N 33 8OV N3 C2 SING Y N 34 8OV C5 C6 DOUB Y N 35 8OV C24 N23 SING N N 36 8OV C24 C25 DOUB Y N 37 8OV C26 C25 SING Y N 38 8OV C2 N23 SING N N 39 8OV C2 N1 DOUB Y N 40 8OV C6 N1 SING Y N 41 8OV C25 O39 SING N N 42 8OV O39 C40 SING N N 43 8OV C6 H1 SING N N 44 8OV C13 H2 SING N N 45 8OV C15 H3 SING N N 46 8OV C17 H4 SING N N 47 8OV C20 H5 SING N N 48 8OV C20 H6 SING N N 49 8OV C21 H7 SING N N 50 8OV C21 H8 SING N N 51 8OV C21 H9 SING N N 52 8OV C26 H10 SING N N 53 8OV C28 H11 SING N N 54 8OV N11 H12 SING N N 55 8OV C14 H13 SING N N 56 8OV N18 H14 SING N N 57 8OV N23 H15 SING N N 58 8OV C29 H16 SING N N 59 8OV C31 H17 SING N N 60 8OV C31 H18 SING N N 61 8OV C32 H19 SING N N 62 8OV C32 H20 SING N N 63 8OV C34 H21 SING N N 64 8OV C34 H22 SING N N 65 8OV C35 H23 SING N N 66 8OV C35 H24 SING N N 67 8OV C38 H25 SING N N 68 8OV C38 H26 SING N N 69 8OV C38 H27 SING N N 70 8OV C40 H28 SING N N 71 8OV C40 H29 SING N N 72 8OV C40 H30 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 8OV SMILES ACDLabs 12.01 "n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F" 8OV InChI InChI 1.03 "InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35)" 8OV InChIKey InChI 1.03 XRXFHVJORXTVSS-UHFFFAOYSA-N 8OV SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1" 8OV SMILES CACTVS 3.385 "CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1" 8OV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F" 8OV SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F" # 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 8OV "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide" 8OV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8OV "Create component" 2017-02-23 RCSB 8OV "Initial release" 2017-10-18 RCSB #