data_FMY # _chem_comp.id FMY _chem_comp.name "N-[(2Z)-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2(1H)-ylidene]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-1-yl)aniline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 F N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 502.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FMY _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 3KVX _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 FMY C01 C01 C 0 1 Y N N -27.388 34.842 11.760 0.629 -4.172 -0.752 C01 FMY 1 FMY C02 C02 C 0 1 Y N N -26.158 35.927 9.944 1.006 -2.411 0.863 C02 FMY 2 FMY C03 C03 C 0 1 Y N N -26.111 34.445 12.241 -0.691 -3.789 -0.855 C03 FMY 3 FMY C04 C04 C 0 1 Y N N -24.940 35.450 10.398 -0.315 -2.034 0.753 C04 FMY 4 FMY C05 C05 C 0 1 Y N N -23.669 33.428 13.093 -3.473 -2.954 -0.921 C05 FMY 5 FMY C06 C06 C 0 1 Y N N -32.174 32.860 13.516 4.982 1.693 -0.064 C06 FMY 6 FMY C07 C07 C 0 1 Y N N -30.498 31.739 14.919 3.296 3.383 -0.299 C07 FMY 7 FMY C08 C08 C 0 1 Y N N -29.779 33.118 13.080 2.652 1.069 -0.166 C08 FMY 8 FMY C09 C09 C 0 1 N N N -26.109 33.495 14.314 -0.656 4.584 -0.699 C09 FMY 9 FMY C10 C10 C 0 1 N N N -26.128 31.010 14.141 -1.291 2.637 0.543 C10 FMY 10 FMY C11 C11 C 0 1 N N N -18.547 31.758 12.381 -7.689 0.390 0.319 C11 FMY 11 FMY C12 C12 C 0 1 N N N -18.337 33.324 10.548 -5.984 2.055 0.555 C12 FMY 12 FMY C13 C13 C 0 1 N N N -27.559 33.396 14.760 0.823 4.232 -0.519 C13 FMY 13 FMY C14 C14 C 0 1 N N N -27.424 31.300 13.429 0.182 2.265 0.735 C14 FMY 14 FMY C15 C15 C 0 1 N N N -19.559 32.733 13.031 -6.650 -0.621 -0.175 C15 FMY 15 FMY C16 C16 C 0 1 N N N -19.586 34.163 10.916 -4.928 1.061 0.064 C16 FMY 16 FMY N17 N17 N 0 1 Y N N -22.355 33.095 13.216 -4.588 -2.286 -0.765 N17 FMY 17 FMY N18 N18 N 0 1 Y N N -22.506 34.390 11.372 -3.118 -1.225 0.399 N18 FMY 18 FMY N19 N19 N 0 1 N N N -28.479 36.095 10.107 2.798 -3.861 0.215 N19 FMY 19 FMY O20 O20 O 0 1 N N N -25.495 32.246 14.613 -1.404 4.055 0.399 O20 FMY 20 FMY O21 O21 O 0 1 N N N -18.430 31.942 10.957 -7.253 1.712 -0.007 O21 FMY 21 FMY C22 C22 C 0 1 Y N N -31.817 32.075 14.636 4.628 3.024 -0.188 C22 FMY 22 FMY C23 C23 C 0 1 Y N N -27.360 35.602 10.613 1.489 -3.485 0.110 C23 FMY 23 FMY C24 C24 C 0 1 Y N N -31.101 33.351 12.721 3.994 0.708 -0.053 C24 FMY 24 FMY C25 C25 C 0 1 Y N N -29.483 32.233 14.099 2.306 2.407 -0.289 C25 FMY 25 FMY C26 C26 C 0 1 Y N N -24.875 34.675 11.576 -1.167 -2.721 -0.104 C26 FMY 26 FMY C27 C27 C 0 1 Y N N -21.674 33.730 12.221 -4.379 -1.236 0.035 C27 FMY 27 FMY N28 N28 N 0 1 N N N -28.147 32.051 14.461 0.963 2.773 -0.401 N28 FMY 28 FMY N29 N29 N 0 1 N N N -20.308 33.527 12.026 -5.344 -0.303 0.419 N29 FMY 29 FMY N30 N30 N 0 1 Y N N -23.739 34.154 11.999 -2.511 -2.335 -0.212 N30 FMY 30 FMY C31 C31 C 0 1 N N N -29.671 35.507 10.223 3.754 -2.944 0.207 C31 FMY 31 FMY N31 N31 N 0 1 N N N -30.651 35.785 9.299 5.069 -3.331 0.313 N31 FMY 32 FMY N32 N32 N 0 1 N N N -29.866 34.751 11.324 3.431 -1.652 0.089 N32 FMY 33 FMY C33 C33 C 0 1 N N N -31.095 34.271 11.585 4.370 -0.719 0.079 C33 FMY 34 FMY C34 C34 C 0 1 N N N -32.121 34.535 10.756 5.728 -1.083 0.192 C34 FMY 35 FMY C35 C35 C 0 1 N N N -31.869 35.337 9.632 6.058 -2.392 0.305 C35 FMY 36 FMY F37 F37 F 0 1 N N N -32.691 31.542 15.470 5.586 3.977 -0.198 F37 FMY 37 FMY H01 H01 H 0 1 N N N -28.308 34.569 12.256 0.997 -5.005 -1.332 H01 FMY 38 FMY H02 H02 H 0 1 N N N -26.190 36.556 9.067 1.667 -1.877 1.529 H02 FMY 39 FMY H03 H03 H 0 1 N N N -26.076 33.927 13.188 -1.356 -4.319 -1.520 H03 FMY 40 FMY H04 H04 H 0 1 N N N -24.037 35.672 9.849 -0.690 -1.205 1.335 H04 FMY 41 FMY H05 H05 H 0 1 N N N -24.480 33.155 13.752 -3.347 -3.849 -1.512 H05 FMY 42 FMY H06 H06 H 0 1 N N N -33.205 33.075 13.277 6.022 1.416 0.019 H06 FMY 43 FMY H07 H07 H 0 1 N N N -30.263 31.105 15.761 3.024 4.424 -0.395 H07 FMY 44 FMY H08 H08 H 0 1 N N N -28.981 33.630 12.562 1.884 0.310 -0.158 H08 FMY 45 FMY H09 H09 H 0 1 N N N -26.055 33.698 13.234 -0.771 5.668 -0.729 H09 FMY 46 FMY H09A H09A H 0 0 N N N -25.599 34.309 14.851 -1.022 4.153 -1.630 H09A FMY 47 FMY H10 H10 H 0 1 N N N -26.334 30.362 15.006 -1.675 2.148 -0.353 H10 FMY 48 FMY H10A H10A H 0 0 N N N -25.444 30.503 13.444 -1.865 2.312 1.410 H10A FMY 49 FMY H11 H11 H 0 1 N N N -17.560 31.929 12.835 -8.646 0.193 -0.163 H11 FMY 50 FMY H11A H11A H 0 0 N N N -18.886 30.729 12.571 -7.799 0.299 1.400 H11A FMY 51 FMY H12 H12 H 0 1 N N N -18.217 33.350 9.455 -6.044 2.013 1.643 H12 FMY 52 FMY H12A H12A H 0 0 N N N -17.465 33.771 11.047 -5.708 3.063 0.244 H12A FMY 53 FMY H13 H13 H 0 1 N N N -27.605 33.567 15.846 1.388 4.584 -1.381 H13 FMY 54 FMY H13A H13A H 0 0 N N N -28.143 34.161 14.228 1.203 4.708 0.385 H13A FMY 55 FMY H14 H14 H 0 1 N N N -27.276 31.886 12.510 0.551 2.709 1.659 H14 FMY 56 FMY H14A H14A H 0 0 N N N -27.953 30.383 13.130 0.279 1.180 0.788 H14A FMY 57 FMY H15 H15 H 0 1 N N N -20.280 32.146 13.619 -6.951 -1.626 0.122 H15 FMY 58 FMY H15A H15A H 0 0 N N N -19.006 33.427 13.682 -6.579 -0.568 -1.261 H15A FMY 59 FMY H16 H16 H 0 1 N N N -19.270 35.172 11.218 -4.829 1.141 -1.019 H16 FMY 60 FMY H16A H16A H 0 0 N N N -20.250 34.230 10.041 -3.971 1.285 0.535 H16A FMY 61 FMY HN31 HN31 H 0 0 N N N -30.470 36.280 8.449 5.293 -4.271 0.394 HN31 FMY 62 FMY H34 H34 H 0 1 N N N -33.108 34.142 10.949 6.498 -0.325 0.184 H34 FMY 63 FMY H35 H35 H 0 1 N N N -32.703 35.608 9.001 7.093 -2.688 0.389 H35 FMY 64 # 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 FMY C01 C03 DOUB Y N 1 FMY C01 C23 SING Y N 2 FMY C01 H01 SING N N 3 FMY C02 C04 SING Y N 4 FMY C02 C23 DOUB Y N 5 FMY C02 H02 SING N N 6 FMY C03 C26 SING Y N 7 FMY C03 H03 SING N N 8 FMY C04 C26 DOUB Y N 9 FMY C04 H04 SING N N 10 FMY C05 N17 DOUB Y N 11 FMY C05 N30 SING Y N 12 FMY C05 H05 SING N N 13 FMY C06 C22 DOUB Y N 14 FMY C06 C24 SING Y N 15 FMY C06 H06 SING N N 16 FMY C07 C22 SING Y N 17 FMY C07 C25 DOUB Y N 18 FMY C07 H07 SING N N 19 FMY C08 C24 DOUB Y N 20 FMY C08 C25 SING Y N 21 FMY C08 H08 SING N N 22 FMY C09 C13 SING N N 23 FMY C09 O20 SING N N 24 FMY C09 H09 SING N N 25 FMY C09 H09A SING N N 26 FMY C10 C14 SING N N 27 FMY C10 O20 SING N N 28 FMY C10 H10 SING N N 29 FMY C10 H10A SING N N 30 FMY C11 C15 SING N N 31 FMY C11 O21 SING N N 32 FMY C11 H11 SING N N 33 FMY C11 H11A SING N N 34 FMY C12 C16 SING N N 35 FMY C12 O21 SING N N 36 FMY C12 H12 SING N N 37 FMY C12 H12A SING N N 38 FMY C13 N28 SING N N 39 FMY C13 H13 SING N N 40 FMY C13 H13A SING N N 41 FMY C14 N28 SING N N 42 FMY C14 H14 SING N N 43 FMY C14 H14A SING N N 44 FMY C15 N29 SING N N 45 FMY C15 H15 SING N N 46 FMY C15 H15A SING N N 47 FMY C16 N29 SING N N 48 FMY C16 H16 SING N N 49 FMY C16 H16A SING N N 50 FMY N17 C27 SING Y N 51 FMY N18 C27 DOUB Y N 52 FMY N18 N30 SING Y N 53 FMY N19 C23 SING N N 54 FMY N19 C31 DOUB N N 55 FMY C22 F37 SING N N 56 FMY C24 C33 SING N N 57 FMY C25 N28 SING N N 58 FMY C26 N30 SING Y N 59 FMY C27 N29 SING N N 60 FMY C31 N31 SING N N 61 FMY C31 N32 SING N N 62 FMY N31 C35 SING N N 63 FMY N31 HN31 SING N N 64 FMY N32 C33 DOUB N N 65 FMY C33 C34 SING N N 66 FMY C34 C35 DOUB N N 67 FMY C34 H34 SING N N 68 FMY C35 H35 SING N N 69 # 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 FMY SMILES_CANONICAL CACTVS 3.352 "Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6" FMY SMILES CACTVS 3.352 "Fc1cc(cc(c1)C2=NC(NC=C2)=Nc3ccc(cc3)n4cnc(n4)N5CCOCC5)N6CCOCC6" FMY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1/N=C\2/NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6" FMY SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1N=C2NC=CC(=N2)c3cc(cc(c3)F)N4CCOCC4)n5cnc(n5)N6CCOCC6" FMY InChI InChI 1.03 "InChI=1S/C26H27FN8O2/c27-20-15-19(16-23(17-20)33-7-11-36-12-8-33)24-5-6-28-25(31-24)30-21-1-3-22(4-2-21)35-18-29-26(32-35)34-9-13-37-14-10-34/h1-6,15-18H,7-14H2,(H,28,30,31)" FMY InChIKey InChI 1.03 AHMHIFXJPSHHPH-UHFFFAOYSA-N # 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 FMY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(3-fluoro-5-morpholin-4-yl-phenyl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]-1H-pyrimidin-2-imine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FMY "Create component" 2009-12-01 RCSB FMY "Modify aromatic_flag" 2011-06-04 RCSB FMY "Modify descriptor" 2011-06-04 RCSB #