data_F0S # _chem_comp.id F0S _chem_comp.name "(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H27 F N6 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-11 _chem_comp.pdbx_modified_date 2016-05-06 _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 558.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0S _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 5HE2 _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 F0S O4 O1 O 0 1 N N N -20.028 28.726 16.372 -3.636 -2.369 -0.889 O4 F0S 1 F0S C21 C1 C 0 1 N N N -19.513 28.047 17.222 -2.629 -1.688 -0.826 C21 F0S 2 F0S N3 N1 N 0 1 N N N -19.965 26.876 17.706 -2.716 -0.386 -0.488 N3 F0S 3 F0S C22 C2 C 0 1 Y N N -21.206 26.305 17.576 -3.970 0.229 -0.387 C22 F0S 4 F0S C28 C3 C 0 1 Y N N -22.222 26.752 16.740 -4.106 1.567 -0.700 C28 F0S 5 F0S C27 C4 C 0 1 Y N N -23.463 26.116 16.693 -5.363 2.174 -0.596 C27 F0S 6 F0S C26 C5 C 0 1 Y N N -24.624 26.429 15.922 -5.857 3.526 -0.839 C26 F0S 7 F0S N5 N2 N 0 1 Y N N -25.596 25.555 16.195 -7.134 3.535 -0.580 N5 F0S 8 F0S N4 N3 N 0 1 Y N N -24.999 24.720 17.154 -7.550 2.264 -0.171 N4 F0S 9 F0S C25 C6 C 0 1 Y N N -23.722 25.029 17.463 -6.472 1.416 -0.176 C25 F0S 10 F0S C24 C7 C 0 1 Y N N -22.739 24.546 18.321 -6.307 0.067 0.133 C24 F0S 11 F0S C23 C8 C 0 1 Y N N -21.495 25.190 18.374 -5.077 -0.515 0.023 C23 F0S 12 F0S C20 C9 C 0 1 N N N -18.296 28.660 17.816 -1.365 -2.265 -1.103 C20 F0S 13 F0S C18 C10 C 0 1 N N N -18.370 29.108 19.216 -0.765 -2.088 -2.299 C18 F0S 14 F0S C19 C11 C 0 1 N N N -19.638 28.945 20.018 -1.450 -1.263 -3.357 C19 F0S 15 F0S N2 N4 N 0 1 N N N -17.311 29.727 19.773 0.454 -2.645 -2.565 N2 F0S 16 F0S C17 C12 C 0 1 N N N -16.264 30.158 19.049 1.137 -3.392 -1.687 C17 F0S 17 F0S O3 O2 O 0 1 N N N -15.428 30.916 19.605 2.216 -3.846 -2.015 O3 F0S 18 F0S N1 N5 N 0 1 N N N -16.116 29.825 17.755 0.666 -3.657 -0.452 N1 F0S 19 F0S C16 C13 C 0 1 N N S -17.040 28.896 17.048 -0.639 -3.095 -0.065 C16 F0S 20 F0S C12 C14 C 0 1 Y N N -16.317 27.636 16.652 -0.433 -2.247 1.163 C12 F0S 21 F0S C11 C15 C 0 1 Y N N -15.092 27.246 17.222 0.607 -1.343 1.208 C11 F0S 22 F0S C13 C16 C 0 1 Y N N -16.854 26.856 15.640 -1.293 -2.373 2.241 C13 F0S 23 F0S C14 C17 C 0 1 Y N N -16.195 25.702 15.233 -1.113 -1.599 3.372 C14 F0S 24 F0S C15 C18 C 0 1 Y N N -14.983 25.318 15.814 -0.070 -0.692 3.434 C15 F0S 25 F0S F F1 F 0 1 N N N -14.355 24.187 15.411 0.106 0.064 4.540 F F0S 26 F0S C10 C19 C 0 1 Y N N -14.433 26.083 16.815 0.797 -0.557 2.346 C10 F0S 27 F0S C9 C20 C 0 1 N N N -13.102 25.697 17.395 1.913 0.409 2.403 C9 F0S 28 F0S O2 O3 O 0 1 N N N -12.216 25.405 16.614 2.142 1.014 3.432 O2 F0S 29 F0S N N6 N 0 1 N N N -12.822 25.815 18.673 2.677 0.621 1.313 N F0S 30 F0S C8 C21 C 0 1 N N N -11.447 25.889 19.096 3.856 1.486 1.401 C8 F0S 31 F0S C7 C22 C 0 1 Y N N -11.268 25.425 20.513 4.462 1.651 0.031 C7 F0S 32 F0S C1 C23 C 0 1 Y N N -11.403 24.079 20.766 4.122 2.743 -0.751 C1 F0S 33 F0S O O4 O 0 1 N N N -11.703 23.224 19.746 3.241 3.667 -0.284 O F0S 34 F0S C C24 C 0 1 N N N -13.050 22.981 19.379 2.936 4.766 -1.144 C F0S 35 F0S C5 C25 C 0 1 Y N N -10.963 26.301 21.544 5.366 0.714 -0.446 C5 F0S 36 F0S O1 O5 O 0 1 N N N -10.813 27.660 21.334 5.705 -0.355 0.321 O1 F0S 37 F0S C6 C26 C 0 1 N N N -9.650 28.179 20.650 6.722 -1.221 -0.187 C6 F0S 38 F0S C4 C27 C 0 1 Y N N -10.801 25.812 22.835 5.922 0.868 -1.708 C4 F0S 39 F0S C3 C28 C 0 1 Y N N -10.935 24.449 23.096 5.577 1.955 -2.488 C3 F0S 40 F0S C2 C29 C 0 1 Y N N -11.229 23.579 22.047 4.681 2.893 -2.013 C2 F0S 41 F0S H1 H1 H 0 1 N N N -19.303 26.346 18.236 -1.910 0.125 -0.314 H1 F0S 42 F0S H2 H2 H 0 1 N N N -22.047 27.613 16.111 -3.249 2.141 -1.021 H2 F0S 43 F0S H3 H3 H 0 1 N N N -24.704 27.249 15.224 -5.270 4.368 -1.173 H3 F0S 44 F0S H5 H5 H 0 1 N N N -22.933 23.683 18.941 -7.154 -0.519 0.456 H5 F0S 45 F0S H6 H6 H 0 1 N N N -20.739 24.817 19.048 -4.959 -1.561 0.260 H6 F0S 46 F0S H8 H8 H 0 1 N N N -19.484 29.341 21.033 -1.230 -0.208 -3.195 H8 F0S 47 F0S H9 H9 H 0 1 N N N -20.454 29.497 19.529 -1.089 -1.562 -4.341 H9 F0S 48 F0S H10 H10 H 0 1 N N N -19.900 27.878 20.076 -2.527 -1.422 -3.302 H10 F0S 49 F0S H11 H11 H 0 1 N N N -15.351 30.219 17.245 1.177 -4.200 0.168 H11 F0S 50 F0S H12 H12 H 0 1 N N N -17.333 29.394 16.112 -1.293 -3.924 0.209 H12 F0S 51 F0S H13 H13 H 0 1 N N N -14.650 27.860 17.993 1.273 -1.244 0.364 H13 F0S 52 F0S H14 H14 H 0 1 N N N -17.782 27.144 15.169 -2.109 -3.080 2.198 H14 F0S 53 F0S H15 H15 H 0 1 N N N -16.627 25.091 14.454 -1.787 -1.703 4.209 H15 F0S 54 F0S H16 H16 H 0 1 N N N -13.559 25.853 19.348 2.447 0.200 0.470 H16 F0S 55 F0S H17 H17 H 0 1 N N N -10.838 25.255 18.435 3.563 2.461 1.789 H17 F0S 56 F0S H18 H18 H 0 1 N N N -11.107 26.932 19.018 4.589 1.035 2.071 H18 F0S 57 F0S H19 H19 H 0 1 N N N -13.080 22.268 18.542 2.503 4.392 -2.072 H19 F0S 58 F0S H20 H20 H 0 1 N N N -13.594 22.561 20.238 2.223 5.427 -0.651 H20 F0S 59 F0S H21 H21 H 0 1 N N N -13.523 23.926 19.073 3.849 5.318 -1.366 H21 F0S 60 F0S H22 H22 H 0 1 N N N -9.721 29.275 20.585 7.659 -0.670 -0.273 H22 F0S 61 F0S H23 H23 H 0 1 N N N -8.743 27.902 21.208 6.857 -2.062 0.494 H23 F0S 62 F0S H24 H24 H 0 1 N N N -9.601 27.754 19.636 6.427 -1.592 -1.168 H24 F0S 63 F0S H25 H25 H 0 1 N N N -10.570 26.492 23.641 6.626 0.138 -2.080 H25 F0S 64 F0S H26 H26 H 0 1 N N N -10.812 24.071 24.100 6.012 2.073 -3.470 H26 F0S 65 F0S H27 H27 H 0 1 N N N -11.321 22.519 22.232 4.416 3.744 -2.623 H27 F0S 66 F0S H4 H4 H 0 1 N N N -25.484 23.954 17.576 -8.456 2.021 0.077 H4 F0S 67 F0S H7 H7 H 0 1 N N N -17.304 29.871 20.763 0.847 -2.492 -3.438 H7 F0S 68 # 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 F0S C14 C13 DOUB Y N 1 F0S C14 C15 SING Y N 2 F0S F C15 SING N N 3 F0S C13 C12 SING Y N 4 F0S C15 C10 DOUB Y N 5 F0S C26 N5 DOUB Y N 6 F0S C26 C27 SING Y N 7 F0S N5 N4 SING Y N 8 F0S O4 C21 DOUB N N 9 F0S O2 C9 DOUB N N 10 F0S C12 C16 SING N N 11 F0S C12 C11 DOUB Y N 12 F0S C27 C28 SING Y N 13 F0S C27 C25 DOUB Y N 14 F0S C28 C22 DOUB Y N 15 F0S C10 C11 SING Y N 16 F0S C10 C9 SING N N 17 F0S C16 N1 SING N N 18 F0S C16 C20 SING N N 19 F0S N4 C25 SING Y N 20 F0S C21 N3 SING N N 21 F0S C21 C20 SING N N 22 F0S C9 N SING N N 23 F0S C25 C24 SING Y N 24 F0S C22 N3 SING N N 25 F0S C22 C23 SING Y N 26 F0S N1 C17 SING N N 27 F0S C20 C18 DOUB N N 28 F0S C24 C23 DOUB Y N 29 F0S N C8 SING N N 30 F0S C17 O3 DOUB N N 31 F0S C17 N2 SING N N 32 F0S C8 C7 SING N N 33 F0S C18 N2 SING N N 34 F0S C18 C19 SING N N 35 F0S C O SING N N 36 F0S O C1 SING N N 37 F0S C7 C1 DOUB Y N 38 F0S C7 C5 SING Y N 39 F0S C6 O1 SING N N 40 F0S C1 C2 SING Y N 41 F0S O1 C5 SING N N 42 F0S C5 C4 DOUB Y N 43 F0S C2 C3 DOUB Y N 44 F0S C4 C3 SING Y N 45 F0S N3 H1 SING N N 46 F0S C28 H2 SING N N 47 F0S C26 H3 SING N N 48 F0S C24 H5 SING N N 49 F0S C23 H6 SING N N 50 F0S C19 H8 SING N N 51 F0S C19 H9 SING N N 52 F0S C19 H10 SING N N 53 F0S N1 H11 SING N N 54 F0S C16 H12 SING N N 55 F0S C11 H13 SING N N 56 F0S C13 H14 SING N N 57 F0S C14 H15 SING N N 58 F0S N H16 SING N N 59 F0S C8 H17 SING N N 60 F0S C8 H18 SING N N 61 F0S C H19 SING N N 62 F0S C H20 SING N N 63 F0S C H21 SING N N 64 F0S C6 H22 SING N N 65 F0S C6 H23 SING N N 66 F0S C6 H24 SING N N 67 F0S C4 H25 SING N N 68 F0S C3 H26 SING N N 69 F0S C2 H27 SING N N 70 F0S N4 H4 SING N N 71 F0S N2 H7 SING N N 72 # 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 F0S InChI InChI 1.03 "InChI=1S/C29H27FN6O5/c1-15-25(28(38)34-18-8-10-22-17(11-18)13-32-36-22)26(35-29(39)33-15)16-7-9-21(30)19(12-16)27(37)31-14-20-23(40-2)5-4-6-24(20)41-3/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)/t26-/m0/s1" F0S InChIKey InChI 1.03 KQJWWWZXJNOLQF-SANMLTNESA-N F0S SMILES_CANONICAL CACTVS 3.385 "COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C" F0S SMILES CACTVS 3.385 "COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C" F0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5" F0S SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3c(cccc3OC)OC)F)C(=O)Nc4ccc5c(c4)cn[nH]5" # 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 F0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-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 F0S "Create component" 2016-01-11 RCSB F0S "Initial release" 2016-05-11 RCSB #