data_F6M # _chem_comp.id F6M _chem_comp.name "N-[(2S)-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-N-methyl-but-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H38 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-24 _chem_comp.pdbx_modified_date 2018-01-19 _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 530.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6M _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 5X02 _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 F6M N3 N1 N 0 1 N N N -28.853 -1.358 -9.736 -9.361 -6.537 0.163 N3 F6M 1 F6M C11 C1 C 0 1 N N N -28.755 -0.470 -8.984 -9.095 -5.436 0.079 C11 F6M 2 F6M C8 C2 C 0 1 Y N N -28.607 0.531 -8.174 -8.760 -4.048 -0.027 C8 F6M 3 F6M C9 C3 C 0 1 Y N N -28.831 1.822 -8.627 -9.499 -3.211 -0.868 C9 F6M 4 F6M C10 C4 C 0 1 Y N N -28.699 2.912 -7.786 -9.174 -1.877 -0.968 C10 F6M 5 F6M C7 C5 C 0 1 Y N N -28.249 0.351 -6.858 -7.696 -3.526 0.715 C7 F6M 6 F6M C6 C6 C 0 1 Y N N -28.107 1.443 -6.008 -7.376 -2.191 0.610 C6 F6M 7 F6M C5 C7 C 0 1 Y N N -28.332 2.739 -6.452 -8.111 -1.362 -0.232 C5 F6M 8 F6M N2 N2 N 0 1 N N N -28.192 3.748 -5.558 -7.784 -0.011 -0.336 N2 F6M 9 F6M C4 C8 C 0 1 Y N N -28.361 5.061 -5.801 -6.462 0.391 -0.241 C4 F6M 10 F6M N1 N3 N 0 1 Y N N -28.713 5.507 -7.010 -6.184 1.686 -0.226 N1 F6M 11 F6M C3 C9 C 0 1 Y N N -28.883 6.817 -7.259 -4.930 2.111 -0.137 C3 F6M 12 F6M N8 N4 N 0 1 N N N -29.256 7.253 -8.494 -4.644 3.464 -0.120 N8 F6M 13 F6M C2 C10 C 0 1 N N N -29.484 6.355 -9.610 -5.731 4.443 -0.202 C2 F6M 14 F6M C1 C11 C 0 1 N N N -28.632 6.772 -10.786 -5.147 5.857 -0.164 C1 F6M 15 F6M C31 C12 C 0 1 N N N -27.234 7.123 -10.322 -6.282 6.879 -0.249 C31 F6M 16 F6M N4 N5 N 0 1 Y N N -28.160 5.921 -4.776 -5.514 -0.532 -0.164 N4 F6M 17 F6M C12 C13 C 0 1 Y N N -28.300 7.244 -4.904 -4.238 -0.194 -0.073 C12 F6M 18 F6M C13 C14 C 0 1 Y N N -28.650 7.769 -6.133 -3.893 1.158 -0.058 C13 F6M 19 F6M C14 C15 C 0 1 N N N -28.843 9.025 -6.386 -2.524 1.567 0.039 C14 F6M 20 F6M C15 C16 C 0 1 N N N -29.036 10.176 -6.550 -1.402 1.902 0.119 C15 F6M 21 F6M C16 C17 C 0 1 N N N -29.172 11.630 -6.795 0.005 2.322 0.219 C16 F6M 22 F6M C17 C18 C 0 1 N N N -29.540 12.375 -5.521 0.903 1.085 0.289 C17 F6M 23 F6M C18 C19 C 0 1 N N N -28.253 12.996 -5.028 2.365 1.522 0.393 C18 F6M 24 F6M N5 N6 N 0 1 N N N -28.259 13.654 -3.730 3.225 0.338 0.459 N5 F6M 25 F6M C19 C20 C 0 1 N N N -29.272 14.333 -3.161 4.562 0.480 0.555 C19 F6M 26 F6M O1 O1 O 0 1 N N N -30.378 14.496 -3.664 5.053 1.588 0.587 O1 F6M 27 F6M C20 C21 C 0 1 N N S -29.012 14.960 -1.817 5.446 -0.738 0.623 C20 F6M 28 F6M C28 C22 C 0 1 N N N -29.475 16.410 -1.965 5.074 -1.571 1.852 C28 F6M 29 F6M N6 N7 N 0 1 N N N -27.613 14.947 -1.330 6.847 -0.320 0.723 N6 F6M 30 F6M C27 C23 C 0 1 N N N -26.656 15.792 -2.036 7.287 0.501 1.854 C27 F6M 31 F6M C21 C24 C 0 1 N N N -27.316 14.173 -0.258 7.730 -0.691 -0.225 C21 F6M 32 F6M O2 O2 O 0 1 N N N -28.218 13.707 0.405 7.364 -1.372 -1.164 O2 F6M 33 F6M C22 C25 C 0 1 N N N -25.872 13.834 0.153 9.136 -0.271 -0.125 C22 F6M 34 F6M C23 C26 C 0 1 N N N -25.730 12.795 1.322 10.008 -0.637 -1.061 C23 F6M 35 F6M C24 C27 C 0 1 N N N -24.698 13.242 2.382 11.448 -0.206 -0.958 C24 F6M 36 F6M N7 N8 N 0 1 N N N -25.398 13.481 3.650 12.318 -1.389 -1.012 N7 F6M 37 F6M C25 C28 C 0 1 N N N -26.088 12.405 4.378 13.727 -1.001 -1.153 C25 F6M 38 F6M C26 C29 C 0 1 N N N -25.393 14.829 4.202 12.122 -2.241 0.169 C26 F6M 39 F6M H1 H1 H 0 1 N N N -29.114 1.980 -9.657 -10.323 -3.611 -1.440 H1 F6M 40 F6M H2 H2 H 0 1 N N N -28.882 3.906 -8.166 -9.744 -1.230 -1.617 H2 F6M 41 F6M H3 H3 H 0 1 N N N -28.077 -0.647 -6.482 -7.126 -4.169 1.369 H3 F6M 42 F6M H4 H4 H 0 1 N N N -27.816 1.279 -4.981 -6.555 -1.787 1.183 H4 F6M 43 F6M H5 H5 H 0 1 N N N -27.938 3.492 -4.625 -8.483 0.648 -0.473 H5 F6M 44 F6M H6 H6 H 0 1 N N N -28.541 7.886 -8.791 -3.724 3.764 -0.055 H6 F6M 45 F6M H7 H7 H 0 1 N N N -30.545 6.392 -9.897 -6.279 4.300 -1.133 H7 F6M 46 F6M H8 H8 H 0 1 N N N -29.220 5.329 -9.313 -6.407 4.306 0.642 H8 F6M 47 F6M H9 H9 H 0 1 N N N -29.085 7.650 -11.270 -4.599 5.999 0.767 H9 F6M 48 F6M H10 H10 H 0 1 N N N -28.578 5.943 -11.507 -4.471 5.993 -1.008 H10 F6M 49 F6M H11 H11 H 0 1 N N N -26.625 7.424 -11.187 -5.866 7.886 -0.222 H11 F6M 50 F6M H12 H12 H 0 1 N N N -27.284 7.953 -9.602 -6.830 6.737 -1.181 H12 F6M 51 F6M H13 H13 H 0 1 N N N -26.777 6.246 -9.840 -6.958 6.742 0.595 H13 F6M 52 F6M H14 H14 H 0 1 N N N -28.141 7.895 -4.057 -3.474 -0.955 -0.011 H14 F6M 53 F6M H15 H15 H 0 1 N N N -28.216 12.020 -7.174 0.270 2.915 -0.656 H15 F6M 54 F6M H16 H16 H 0 1 N N N -29.959 11.794 -7.546 0.142 2.921 1.119 H16 F6M 55 F6M H17 H17 H 0 1 N N N -30.286 13.155 -5.734 0.638 0.492 1.164 H17 F6M 56 F6M H18 H18 H 0 1 N N N -29.942 11.678 -4.771 0.766 0.486 -0.612 H18 F6M 57 F6M H19 H19 H 0 1 N N N -27.500 12.195 -4.984 2.631 2.115 -0.482 H19 F6M 58 F6M H20 H20 H 0 1 N N N -27.947 13.746 -5.772 2.503 2.121 1.293 H20 F6M 59 F6M H21 H21 H 0 1 N N N -27.413 13.595 -3.200 2.832 -0.549 0.434 H21 F6M 60 F6M H22 H22 H 0 1 N N N -29.653 14.468 -1.071 5.310 -1.338 -0.277 H22 F6M 61 F6M H23 H23 H 0 1 N N N -29.318 16.944 -1.016 5.714 -2.452 1.901 H23 F6M 62 F6M H24 H24 H 0 1 N N N -28.896 16.900 -2.762 5.211 -0.972 2.752 H24 F6M 63 F6M H25 H25 H 0 1 N N N -30.544 16.429 -2.223 4.032 -1.882 1.778 H25 F6M 64 F6M H26 H26 H 0 1 N N N -25.663 15.687 -1.574 7.613 -0.147 2.668 H26 F6M 65 F6M H27 H27 H 0 1 N N N -26.604 15.484 -3.091 8.117 1.135 1.541 H27 F6M 66 F6M H28 H28 H 0 1 N N N -26.979 16.842 -1.976 6.461 1.124 2.194 H28 F6M 67 F6M H29 H29 H 0 1 N N N -25.015 14.280 -0.330 9.461 0.334 0.709 H29 F6M 68 F6M H31 H31 H 0 1 N N N -26.290 11.873 1.379 9.683 -1.242 -1.894 H31 F6M 69 F6M H33 H33 H 0 1 N N N -23.943 12.454 2.519 11.689 0.459 -1.787 H33 F6M 70 F6M H34 H34 H 0 1 N N N -24.205 14.168 2.051 11.605 0.317 -0.015 H34 F6M 71 F6M H36 H36 H 0 1 N N N -26.539 12.812 5.295 14.023 -0.389 -0.301 H36 F6M 72 F6M H37 H37 H 0 1 N N N -26.876 11.978 3.741 14.349 -1.895 -1.191 H37 F6M 73 F6M H38 H38 H 0 1 N N N -25.365 11.619 4.643 13.856 -0.430 -2.073 H38 F6M 74 F6M H39 H39 H 0 1 N N N -25.956 14.841 5.147 11.084 -2.571 0.211 H39 F6M 75 F6M H40 H40 H 0 1 N N N -24.356 15.145 4.389 12.778 -3.109 0.104 H40 F6M 76 F6M H41 H41 H 0 1 N N N -25.863 15.520 3.487 12.359 -1.673 1.069 H41 F6M 77 # 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 F6M C1 C31 SING N N 1 F6M C1 C2 SING N N 2 F6M N3 C11 TRIP N N 3 F6M C2 N8 SING N N 4 F6M C11 C8 SING N N 5 F6M C9 C8 DOUB Y N 6 F6M C9 C10 SING Y N 7 F6M N8 C3 SING N N 8 F6M C8 C7 SING Y N 9 F6M C10 C5 DOUB Y N 10 F6M C3 N1 DOUB Y N 11 F6M C3 C13 SING Y N 12 F6M N1 C4 SING Y N 13 F6M C7 C6 DOUB Y N 14 F6M C16 C15 SING N N 15 F6M C16 C17 SING N N 16 F6M C15 C14 TRIP N N 17 F6M C5 C6 SING Y N 18 F6M C5 N2 SING N N 19 F6M C14 C13 SING N N 20 F6M C13 C12 DOUB Y N 21 F6M C4 N2 SING N N 22 F6M C4 N4 DOUB Y N 23 F6M C17 C18 SING N N 24 F6M C18 N5 SING N N 25 F6M C12 N4 SING Y N 26 F6M N5 C19 SING N N 27 F6M O1 C19 DOUB N N 28 F6M C19 C20 SING N N 29 F6M C27 N6 SING N N 30 F6M C28 C20 SING N N 31 F6M C20 N6 SING N N 32 F6M N6 C21 SING N N 33 F6M C21 C22 SING N N 34 F6M C21 O2 DOUB N N 35 F6M C22 C23 DOUB N E 36 F6M C23 C24 SING N N 37 F6M C24 N7 SING N N 38 F6M N7 C26 SING N N 39 F6M N7 C25 SING N N 40 F6M C9 H1 SING N N 41 F6M C10 H2 SING N N 42 F6M C7 H3 SING N N 43 F6M C6 H4 SING N N 44 F6M N2 H5 SING N N 45 F6M N8 H6 SING N N 46 F6M C2 H7 SING N N 47 F6M C2 H8 SING N N 48 F6M C1 H9 SING N N 49 F6M C1 H10 SING N N 50 F6M C31 H11 SING N N 51 F6M C31 H12 SING N N 52 F6M C31 H13 SING N N 53 F6M C12 H14 SING N N 54 F6M C16 H15 SING N N 55 F6M C16 H16 SING N N 56 F6M C17 H17 SING N N 57 F6M C17 H18 SING N N 58 F6M C18 H19 SING N N 59 F6M C18 H20 SING N N 60 F6M N5 H21 SING N N 61 F6M C20 H22 SING N N 62 F6M C28 H23 SING N N 63 F6M C28 H24 SING N N 64 F6M C28 H25 SING N N 65 F6M C27 H26 SING N N 66 F6M C27 H27 SING N N 67 F6M C27 H28 SING N N 68 F6M C22 H29 SING N N 69 F6M C23 H31 SING N N 70 F6M C24 H33 SING N N 71 F6M C24 H34 SING N N 72 F6M C25 H36 SING N N 73 F6M C25 H37 SING N N 74 F6M C25 H38 SING N N 75 F6M C26 H39 SING N N 76 F6M C26 H40 SING N N 77 F6M C26 H41 SING N N 78 # 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 F6M InChI InChI 1.03 "InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b12-10+/t22-/m0/s1" F6M InChIKey InChI 1.03 HJFSVYUFOXAVAA-YUAYGMJFSA-N F6M SMILES_CANONICAL CACTVS 3.385 "CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)\C=C\CN(C)C" F6M SMILES CACTVS 3.385 "CCCNc1nc(Nc2ccc(cc2)C#N)ncc1C#CCCCNC(=O)[CH](C)N(C)C(=O)C=CCN(C)C" F6M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C" F6M SMILES "OpenEye OEToolkits" 2.0.6 "CCCNc1c(cnc(n1)Nc2ccc(cc2)C#N)C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C" # 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 F6M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-[5-[2-[(4-cyanophenyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxidanylidene-propan-2-yl]-4-(dimethylamino)-~{N}-methyl-but-2-enamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F6M "Create component" 2017-01-24 RCSB F6M "Initial release" 2018-01-24 RCSB #