data_8RH
# 
_chem_comp.id                                    8RH 
_chem_comp.name                                  "BAY 1217389" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H24 F5 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-02-28 
_chem_comp.pdbx_modified_date                    2017-05-26 
_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                        561.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8RH 
_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        5NAD 
_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 
8RH C1  C1  C 0 1 Y N N -0.113 37.398 45.935 -1.836 0.840  -0.028 C1  8RH 1  
8RH C2  C2  C 0 1 Y N N 0.917  35.970 47.512 -3.380 -1.005 0.033  C2  8RH 2  
8RH C3  C3  C 0 1 Y N N 0.683  37.249 47.039 -3.151 0.354  -0.016 C3  8RH 3  
8RH C8  C4  C 0 1 Y N N -0.864 33.920 45.281 -0.138 -2.426 0.119  C8  8RH 4  
8RH C9  C5  C 0 1 Y N N -0.350 32.901 46.078 -0.910 -3.571 0.161  C9  8RH 5  
8RH C11 C6  C 0 1 N N N 0.948  35.094 49.675 -5.816 -0.580 0.006  C11 8RH 6  
8RH C12 C7  C 0 1 N N N 1.704  35.072 50.984 -7.121 -1.378 0.030  C12 8RH 7  
8RH C13 C8  C 0 1 N N N 0.988  35.870 52.050 -8.309 -0.415 -0.011 C13 8RH 8  
8RH O18 O1  O 0 1 N N N -0.398 38.643 45.517 -1.616 2.178  -0.076 O18 8RH 9  
8RH C20 C9  C 0 1 Y N N -0.546 39.358 41.957 1.335  4.305  0.118  C20 8RH 10 
8RH F36 F1  F 0 1 N N N 0.346  39.512 40.967 1.691  5.524  0.579  F36 8RH 11 
8RH C22 C10 C 0 1 Y N N -1.977 39.482 41.765 2.280  3.488  -0.490 C22 8RH 12 
8RH O37 O2  O 0 1 N N N -2.386 39.767 40.489 3.563  3.918  -0.627 O37 8RH 13 
8RH C38 C11 C 0 1 N N N -1.575 40.485 39.531 4.481  3.027  -1.263 C38 8RH 14 
8RH C24 C12 C 0 1 Y N N -2.846 39.304 42.862 1.915  2.235  -0.957 C24 8RH 15 
8RH C23 C13 C 0 1 Y N N -2.413 39.008 44.147 0.611  1.797  -0.819 C23 8RH 16 
8RH C19 C14 C 0 1 Y N N -1.061 38.894 44.358 -0.334 2.610  -0.212 C19 8RH 17 
8RH C21 C15 C 0 1 Y N N -0.111 39.066 43.296 0.029  3.866  0.257  C21 8RH 18 
8RH F35 F2  F 0 1 N N N 1.167  38.940 43.637 -0.890 4.657  0.853  F35 8RH 19 
8RH N5  N1  N 0 1 Y N N -0.665 36.340 45.315 -0.815 0.016  0.013  N5  8RH 20 
8RH N6  N2  N 0 1 Y N N -0.409 35.072 45.773 -1.009 -1.367 0.069  N6  8RH 21 
8RH N7  N3  N 0 1 Y N N 0.402  33.503 47.051 -2.187 -3.210 0.138  N7  8RH 22 
8RH C4  C16 C 0 1 Y N N 0.365  34.854 46.843 -2.273 -1.886 0.083  C4  8RH 23 
8RH N10 N4  N 0 1 N N N 1.717  35.818 48.658 -4.679 -1.502 0.046  N10 8RH 24 
8RH F16 F3  F 0 1 N N N 1.758  35.870 53.130 -8.261 0.433  1.101  F16 8RH 25 
8RH F15 F4  F 0 1 N N N -0.147 35.248 52.325 -8.251 0.348  -1.182 F15 8RH 26 
8RH F14 F5  F 0 1 N N N 0.764  37.103 51.591 -9.502 -1.145 0.010  F14 8RH 27 
8RH C17 C17 C 0 1 Y N N -1.701 33.949 44.034 1.334  -2.356 0.125  C17 8RH 28 
8RH C28 C18 C 0 1 Y N N -2.034 32.746 43.453 1.977  -1.176 0.515  C28 8RH 29 
8RH C29 C19 C 0 1 Y N N -2.772 32.666 42.278 3.340  -1.111 0.521  C29 8RH 30 
8RH C27 C20 C 0 1 Y N N -3.197 33.796 41.632 4.095  -2.225 0.138  C27 8RH 31 
8RH C25 C21 C 0 1 Y N N -2.834 35.097 42.201 3.453  -3.405 -0.252 C25 8RH 32 
8RH C30 C22 C 0 1 N N N -3.244 36.381 41.516 4.266  -4.604 -0.664 C30 8RH 33 
8RH C26 C23 C 0 1 Y N N -2.079 35.112 43.373 2.089  -3.472 -0.252 C26 8RH 34 
8RH C31 C24 C 0 1 N N N -3.976 33.740 40.377 5.568  -2.152 0.137  C31 8RH 35 
8RH O33 O3  O 0 1 N N N -5.156 33.993 40.380 6.226  -3.150 -0.089 O33 8RH 36 
8RH N32 N5  N 0 1 N N N -3.333 33.463 39.215 6.185  -0.981 0.388  N32 8RH 37 
8RH C34 C25 C 0 1 N N N -4.265 33.120 38.124 7.648  -0.909 0.388  C34 8RH 38 
8RH C42 C26 C 0 1 N N N -4.882 31.731 38.212 8.301  0.203  1.212  C42 8RH 39 
8RH C41 C27 C 0 1 N N N -3.788 32.031 37.168 8.297  0.285  -0.316 C41 8RH 40 
8RH H1  H1  H 0 1 N N N 1.117  38.108 47.528 -3.983 1.042  -0.045 H1  8RH 41 
8RH H2  H2  H 0 1 N N N -0.513 31.841 45.953 -0.539 -4.584 0.205  H2  8RH 42 
8RH H3  H3  H 0 1 N N N -0.020 35.595 49.823 -5.771 0.015  -0.906 H3  8RH 43 
8RH H4  H4  H 0 1 N N N 0.779  34.061 49.336 -5.779 0.081  0.873  H4  8RH 44 
8RH H5  H5  H 0 1 N N N 1.802  34.030 51.323 -7.159 -2.039 -0.837 H5  8RH 45 
8RH H6  H6  H 0 1 N N N 2.704  35.502 50.827 -7.167 -1.973 0.942  H6  8RH 46 
8RH H7  H7  H 0 1 N N N -2.127 40.585 38.584 5.466  3.491  -1.308 H7  8RH 47 
8RH H8  H8  H 0 1 N N N -1.341 41.485 39.925 4.542  2.100  -0.691 H8  8RH 48 
8RH H9  H9  H 0 1 N N N -0.641 39.932 39.354 4.136  2.808  -2.273 H9  8RH 49 
8RH H10 H10 H 0 1 N N N -3.908 39.404 42.692 2.650  1.600  -1.430 H10 8RH 50 
8RH H11 H11 H 0 1 N N N -3.117 38.872 44.955 0.329  0.821  -1.184 H11 8RH 51 
8RH H12 H12 H 0 1 N N N 2.541  35.300 48.427 -4.831 -2.459 0.080  H12 8RH 52 
8RH H13 H13 H 0 1 N N N -1.710 31.831 43.927 1.394  -0.316 0.810  H13 8RH 53 
8RH H14 H14 H 0 1 N N N -3.014 31.697 41.868 3.836  -0.200 0.822  H14 8RH 54 
8RH H15 H15 H 0 1 N N N -4.221 36.707 41.902 4.582  -5.152 0.224  H15 8RH 55 
8RH H16 H16 H 0 1 N N N -2.492 37.159 41.715 3.660  -5.254 -1.296 H16 8RH 56 
8RH H17 H17 H 0 1 N N N -3.317 36.211 40.432 5.144  -4.275 -1.219 H17 8RH 57 
8RH H18 H18 H 0 1 N N N -1.776 36.064 43.783 1.593  -4.383 -0.552 H18 8RH 58 
8RH H19 H19 H 0 1 N N N -2.339 33.488 39.110 5.661  -0.185 0.568  H19 8RH 59 
8RH H20 H20 H 0 1 N N N -4.888 33.922 37.701 8.166  -1.867 0.335  H20 8RH 60 
8RH H21 H21 H 0 1 N N N -5.921 31.568 37.890 7.642  0.881  1.754  H21 8RH 61 
8RH H22 H22 H 0 1 N N N -4.659 31.083 39.072 9.248  -0.024 1.701  H22 8RH 62 
8RH H23 H23 H 0 1 N N N -4.045 32.084 36.100 9.241  0.112  -0.832 H23 8RH 63 
8RH H24 H24 H 0 1 N N N -2.783 31.598 37.282 7.635  1.017  -0.779 H24 8RH 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 
8RH C41 C34 SING N N 1  
8RH C41 C42 SING N N 2  
8RH C34 C42 SING N N 3  
8RH C34 N32 SING N N 4  
8RH N32 C31 SING N N 5  
8RH C38 O37 SING N N 6  
8RH C31 O33 DOUB N N 7  
8RH C31 C27 SING N N 8  
8RH O37 C22 SING N N 9  
8RH F36 C20 SING N N 10 
8RH C30 C25 SING N N 11 
8RH C27 C25 DOUB Y N 12 
8RH C27 C29 SING Y N 13 
8RH C22 C20 DOUB Y N 14 
8RH C22 C24 SING Y N 15 
8RH C20 C21 SING Y N 16 
8RH C25 C26 SING Y N 17 
8RH C29 C28 DOUB Y N 18 
8RH C24 C23 DOUB Y N 19 
8RH C21 F35 SING N N 20 
8RH C21 C19 DOUB Y N 21 
8RH C26 C17 DOUB Y N 22 
8RH C28 C17 SING Y N 23 
8RH C17 C8  SING N N 24 
8RH C23 C19 SING Y N 25 
8RH C19 O18 SING N N 26 
8RH C8  N6  SING Y N 27 
8RH C8  C9  DOUB Y N 28 
8RH N5  N6  SING Y N 29 
8RH N5  C1  DOUB Y N 30 
8RH O18 C1  SING N N 31 
8RH N6  C4  SING Y N 32 
8RH C1  C3  SING Y N 33 
8RH C9  N7  SING Y N 34 
8RH C4  N7  DOUB Y N 35 
8RH C4  C2  SING Y N 36 
8RH C3  C2  DOUB Y N 37 
8RH C2  N10 SING N N 38 
8RH N10 C11 SING N N 39 
8RH C11 C12 SING N N 40 
8RH C12 C13 SING N N 41 
8RH F14 C13 SING N N 42 
8RH C13 F15 SING N N 43 
8RH C13 F16 SING N N 44 
8RH C3  H1  SING N N 45 
8RH C9  H2  SING N N 46 
8RH C11 H3  SING N N 47 
8RH C11 H4  SING N N 48 
8RH C12 H5  SING N N 49 
8RH C12 H6  SING N N 50 
8RH C38 H7  SING N N 51 
8RH C38 H8  SING N N 52 
8RH C38 H9  SING N N 53 
8RH C24 H10 SING N N 54 
8RH C23 H11 SING N N 55 
8RH N10 H12 SING N N 56 
8RH C28 H13 SING N N 57 
8RH C29 H14 SING N N 58 
8RH C30 H15 SING N N 59 
8RH C30 H16 SING N N 60 
8RH C30 H17 SING N N 61 
8RH C26 H18 SING N N 62 
8RH N32 H19 SING N N 63 
8RH C34 H20 SING N N 64 
8RH C42 H21 SING N N 65 
8RH C42 H22 SING N N 66 
8RH C41 H23 SING N N 67 
8RH C41 H24 SING N N 68 
# 
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 
8RH InChI            InChI                1.03  "InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)" 
8RH InChIKey         InChI                1.03  WNEILUNVMHVMPH-UHFFFAOYSA-N                                                                                                                                                                           
8RH SMILES_CANONICAL CACTVS               3.385 "COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F"                                                                                                                               
8RH SMILES           CACTVS               3.385 "COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(n3n2)c4ccc(c(C)c4)C(=O)NC5CC5)c(F)c1F"                                                                                                                               
8RH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C(=O)NC2CC2)c3cnc4n3nc(cc4NCCC(F)(F)F)Oc5ccc(c(c5F)F)OC"                                                                                                                                   
8RH SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccc1C(=O)NC2CC2)c3cnc4n3nc(cc4NCCC(F)(F)F)Oc5ccc(c(c5F)F)OC"                                                                                                                                   
# 
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 
8RH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[6-[2,3-bis(fluoranyl)-4-methoxy-phenoxy]-8-[3,3,3-tris(fluoranyl)propylamino]imidazo[1,2-b]pyridazin-3-yl]-~{N}-cyclopropyl-2-methyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8RH "Create component" 2017-02-28 EBI  
8RH "Modify synonyms"  2017-03-15 EBI  
8RH "Initial release"  2017-05-31 RCSB 
# 
