data_8RD
# 
_chem_comp.id                                    8RD 
_chem_comp.name                                  "{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 F N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2018-03-02 
_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                        507.560 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8RD 
_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        5V0X 
_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 
8RD C10 C1  C 0 1 Y N N 25.407 -18.486 -24.698 -3.161 0.849  0.748  C10 8RD 1  
8RD C11 C2  C 0 1 Y N N 25.949 -18.690 -23.482 -4.194 0.161  0.191  C11 8RD 2  
8RD C16 C3  C 0 1 Y N N 21.397 -19.594 -25.525 -1.033 3.726  -1.556 C16 8RD 3  
8RD C15 C4  C 0 1 Y N N 22.215 -20.467 -24.869 -2.299 4.021  -1.077 C15 8RD 4  
8RD C14 C5  C 0 1 Y N N 23.512 -20.051 -24.610 -2.993 3.091  -0.329 C14 8RD 5  
8RD C13 C6  C 0 1 Y N N 23.992 -18.809 -24.994 -2.419 1.852  -0.055 C13 8RD 6  
8RD C18 C7  C 0 1 Y N N 21.828 -18.361 -25.933 -0.455 2.497  -1.290 C18 8RD 7  
8RD C19 C8  C 0 1 Y N N 23.116 -17.952 -25.677 -1.141 1.556  -0.541 C19 8RD 8  
8RD C21 C9  C 0 1 N N N 22.772 -15.811 -26.850 0.732  0.117  -0.806 C21 8RD 9  
8RD C22 C10 C 0 1 N N N 23.678 -14.688 -27.365 1.201  -1.284 -0.409 C22 8RD 10 
8RD C01 C11 C 0 1 N N N 27.179 -21.319 -21.550 -8.520 -0.800 -1.947 C01 8RD 11 
8RD C03 C12 C 0 1 N N N 27.495 -18.990 -20.812 -6.663 -1.683 -0.668 C03 8RD 12 
8RD C04 C13 C 0 1 Y N N 28.048 -18.512 -22.135 -5.931 -1.583 0.646  C04 8RD 13 
8RD C07 C14 C 0 1 Y N N 28.140 -17.929 -24.264 -4.543 -1.011 2.229  C07 8RD 14 
8RD C08 C15 C 0 1 Y N N 27.582 -17.719 -25.570 -3.483 -0.301 2.827  C08 8RD 15 
8RD C09 C16 C 0 1 Y N N 26.267 -17.997 -25.771 -2.796 0.614  2.095  C09 8RD 16 
8RD C23 C17 C 0 1 Y N N 23.787 -13.642 -26.306 2.580  -1.528 -0.966 C23 8RD 17 
8RD C24 C18 C 0 1 Y N N 24.850 -13.431 -25.470 2.895  -2.057 -2.172 C24 8RD 18 
8RD C25 C19 C 0 1 N N N 26.162 -14.136 -25.336 1.924  -2.518 -3.227 C25 8RD 19 
8RD C27 C20 C 0 1 N N N 25.284 -11.720 -23.623 5.000  -2.596 -3.401 C27 8RD 20 
8RD C29 C21 C 0 1 Y N N 22.819 -12.662 -25.943 3.818  -1.248 -0.340 C29 8RD 21 
8RD C30 C22 C 0 1 N N N 21.493 -12.444 -26.596 4.013  -0.654 0.998  C30 8RD 22 
8RD C33 C23 C 0 1 N N N 19.070 -12.081 -26.642 5.489  0.131  2.795  C33 8RD 23 
8RD C34 C24 C 0 1 N N N 17.986 -13.084 -26.233 6.297  1.432  2.740  C34 8RD 24 
8RD C36 C25 C 0 1 N N N 19.157 -13.594 -24.216 7.170  0.911  0.565  C36 8RD 25 
8RD C37 C26 C 0 1 N N N 20.159 -12.474 -24.468 6.406  -0.417 0.509  C37 8RD 26 
8RD F17 F1  F 0 1 N N N 20.122 -19.924 -25.813 -0.363 4.640  -2.293 F17 8RD 27 
8RD N02 N1  N 0 1 N N N 27.656 -20.413 -20.492 -7.782 -0.730 -0.679 N02 8RD 28 
8RD N05 N2  N 0 1 Y N N 29.256 -18.132 -22.403 -6.188 -2.271 1.728  N05 8RD 29 
8RD N06 N3  N 0 1 Y N N 29.335 -17.759 -23.775 -5.374 -1.941 2.669  N06 8RD 30 
8RD N12 N4  N 0 1 Y N N 27.284 -18.406 -23.277 -4.882 -0.762 0.922  N12 8RD 31 
8RD N26 N5  N 0 1 Y N N 24.519 -12.377 -24.683 4.243  -2.093 -2.253 N26 8RD 32 
8RD N28 N6  N 0 1 Y N N 23.272 -11.912 -24.979 4.765  -1.619 -1.179 N28 8RD 33 
8RD N32 N7  N 0 1 N N N 20.340 -12.341 -25.919 5.251  -0.327 1.416  N32 8RD 34 
8RD O20 O1  O 0 1 N N N 23.566 -16.734 -26.063 -0.575 0.349  -0.278 O20 8RD 35 
8RD O31 O2  O 0 1 N N N 21.526 -12.304 -27.813 3.055  -0.460 1.721  O31 8RD 36 
8RD O35 O3  O 0 1 N N N 17.895 -13.244 -24.798 7.457  1.232  1.928  O35 8RD 37 
8RD H1  H1  H 0 1 N N N 25.344 -19.073 -22.674 -4.472 0.348  -0.836 H1  8RD 38 
8RD H2  H2  H 0 1 N N N 21.866 -21.443 -24.564 -2.745 4.982  -1.288 H2  8RD 39 
8RD H3  H3  H 0 1 N N N 24.176 -20.723 -24.087 -3.979 3.324  0.044  H3  8RD 40 
8RD H4  H4  H 0 1 N N N 21.152 -17.704 -26.460 0.532  2.271  -1.666 H4  8RD 41 
8RD H5  H5  H 0 1 N N N 21.975 -15.384 -26.224 1.423  0.859  -0.404 H5  8RD 42 
8RD H6  H6  H 0 1 N N N 22.324 -16.343 -27.702 0.705  0.197  -1.892 H6  8RD 43 
8RD H7  H7  H 0 1 N N N 24.676 -15.091 -27.592 1.229  -1.364 0.678  H7  8RD 44 
8RD H8  H8  H 0 1 N N N 23.244 -14.250 -28.276 0.511  -2.026 -0.811 H8  8RD 45 
8RD H9  H9  H 0 1 N N N 27.333 -22.362 -21.237 -7.849 -0.560 -2.772 H9  8RD 46 
8RD H10 H10 H 0 1 N N N 26.108 -21.144 -21.727 -8.917 -1.806 -2.082 H10 8RD 47 
8RD H11 H11 H 0 1 N N N 27.740 -21.128 -22.477 -9.342 -0.085 -1.928 H11 8RD 48 
8RD H12 H12 H 0 1 N N N 27.993 -18.414 -20.018 -5.979 -1.449 -1.484 H12 8RD 49 
8RD H13 H13 H 0 1 N N N 26.417 -18.769 -20.805 -7.047 -2.695 -0.794 H13 8RD 50 
8RD H14 H14 H 0 1 N N N 28.196 -17.347 -26.377 -3.217 -0.484 3.858  H14 8RD 51 
8RD H15 H15 H 0 1 N N N 25.846 -17.852 -26.755 -1.976 1.159  2.539  H15 8RD 52 
8RD H16 H16 H 0 1 N N N 26.903 -13.662 -25.996 1.690  -1.688 -3.894 H16 8RD 53 
8RD H17 H17 H 0 1 N N N 26.507 -14.073 -24.293 2.369  -3.330 -3.801 H17 8RD 54 
8RD H18 H18 H 0 1 N N N 26.041 -15.192 -25.619 1.008  -2.869 -2.750 H18 8RD 55 
8RD H19 H19 H 0 1 N N N 24.692 -10.895 -23.200 5.188  -1.780 -4.099 H19 8RD 56 
8RD H20 H20 H 0 1 N N N 25.515 -12.449 -22.832 5.949  -3.008 -3.059 H20 8RD 57 
8RD H21 H21 H 0 1 N N N 26.221 -11.323 -24.040 4.425  -3.376 -3.902 H21 8RD 58 
8RD H22 H22 H 0 1 N N N 19.249 -12.167 -27.724 6.050  -0.627 3.342  H22 8RD 59 
8RD H23 H23 H 0 1 N N N 18.725 -11.063 -26.407 4.535  0.312  3.291  H23 8RD 60 
8RD H24 H24 H 0 1 N N N 17.016 -12.729 -26.611 5.684  2.224  2.309  H24 8RD 61 
8RD H25 H25 H 0 1 N N N 18.220 -14.060 -26.683 6.602  1.714  3.747  H25 8RD 62 
8RD H26 H26 H 0 1 N N N 19.034 -13.739 -23.133 8.102  0.819  0.008  H26 8RD 63 
8RD H27 H27 H 0 1 N N N 19.525 -14.525 -24.671 6.560  1.701  0.125  H27 8RD 64 
8RD H28 H28 H 0 1 N N N 21.120 -12.720 -23.993 6.060  -0.598 -0.509 H28 8RD 65 
8RD H29 H29 H 0 1 N N N 19.776 -11.530 -24.052 7.060  -1.230 0.825  H29 8RD 66 
8RD H30 H30 H 0 1 N N N 27.143 -20.608 -19.656 -7.459 0.208  -0.499 H30 8RD 67 
# 
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 
8RD O31 C30 DOUB N N 1  
8RD C22 C21 SING N N 2  
8RD C22 C23 SING N N 3  
8RD C21 O20 SING N N 4  
8RD C33 C34 SING N N 5  
8RD C33 N32 SING N N 6  
8RD C30 C29 SING N N 7  
8RD C30 N32 SING N N 8  
8RD C23 C29 SING Y N 9  
8RD C23 C24 DOUB Y N 10 
8RD C34 O35 SING N N 11 
8RD O20 C19 SING N N 12 
8RD C29 N28 DOUB Y N 13 
8RD C18 C19 DOUB Y N 14 
8RD C18 C16 SING Y N 15 
8RD N32 C37 SING N N 16 
8RD F17 C16 SING N N 17 
8RD C09 C08 DOUB Y N 18 
8RD C09 C10 SING Y N 19 
8RD C19 C13 SING Y N 20 
8RD C08 C07 SING Y N 21 
8RD C16 C15 DOUB Y N 22 
8RD C24 C25 SING N N 23 
8RD C24 N26 SING Y N 24 
8RD C13 C10 SING N N 25 
8RD C13 C14 DOUB Y N 26 
8RD N28 N26 SING Y N 27 
8RD C15 C14 SING Y N 28 
8RD O35 C36 SING N N 29 
8RD C10 C11 DOUB Y N 30 
8RD N26 C27 SING N N 31 
8RD C37 C36 SING N N 32 
8RD C07 N06 DOUB Y N 33 
8RD C07 N12 SING Y N 34 
8RD N06 N05 SING Y N 35 
8RD C11 N12 SING Y N 36 
8RD N12 C04 SING Y N 37 
8RD N05 C04 DOUB Y N 38 
8RD C04 C03 SING N N 39 
8RD C01 N02 SING N N 40 
8RD C03 N02 SING N N 41 
8RD C11 H1  SING N N 42 
8RD C15 H2  SING N N 43 
8RD C14 H3  SING N N 44 
8RD C18 H4  SING N N 45 
8RD C21 H5  SING N N 46 
8RD C21 H6  SING N N 47 
8RD C22 H7  SING N N 48 
8RD C22 H8  SING N N 49 
8RD C01 H9  SING N N 50 
8RD C01 H10 SING N N 51 
8RD C01 H11 SING N N 52 
8RD C03 H12 SING N N 53 
8RD C03 H13 SING N N 54 
8RD C08 H14 SING N N 55 
8RD C09 H15 SING N N 56 
8RD C25 H16 SING N N 57 
8RD C25 H17 SING N N 58 
8RD C25 H18 SING N N 59 
8RD C27 H19 SING N N 60 
8RD C27 H20 SING N N 61 
8RD C27 H21 SING N N 62 
8RD C33 H22 SING N N 63 
8RD C33 H23 SING N N 64 
8RD C34 H24 SING N N 65 
8RD C34 H25 SING N N 66 
8RD C36 H26 SING N N 67 
8RD C36 H27 SING N N 68 
8RD C37 H28 SING N N 69 
8RD C37 H29 SING N N 70 
8RD N02 H30 SING N N 71 
# 
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 
8RD SMILES           ACDLabs              12.01 "c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F"                                                                                                              
8RD InChI            InChI                1.03  "InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3" 
8RD InChIKey         InChI                1.03  NIWAAHIPMDGEGU-UHFFFAOYSA-N                                                                                                                                                 
8RD SMILES_CANONICAL CACTVS               3.385 "CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5"                                                                                                                
8RD SMILES           CACTVS               3.385 "CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5"                                                                                                                
8RD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F"                                                                                                                
8RD SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F"                                                                                                                
# 
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 
8RD "SYSTEMATIC NAME" ACDLabs              12.01 "{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone" 
8RD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[2-[5-fluoranyl-2-[3-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethyl-pyrazol-3-yl]-morpholin-4-yl-methanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8RD "Create component" 2017-03-03 RCSB 
8RD "Initial release"  2018-03-07 RCSB 
# 
