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 
# 
