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 #