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 #