data_3RT # _chem_comp.id 3RT _chem_comp.name "N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-15 _chem_comp.pdbx_modified_date 2016-01-15 _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 447.533 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RT _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 4WNM _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 3RT C1 C1 C 0 1 N N N -3.169 -1.801 13.034 -6.180 -0.738 -0.783 C1 3RT 1 3RT C2 C2 C 0 1 Y N N -4.466 0.201 15.980 -2.704 -1.893 -0.010 C2 3RT 2 3RT C3 C3 C 0 1 Y N N -4.097 -1.240 14.080 -5.034 -1.578 -0.282 C3 3RT 3 3RT C4 C4 C 0 1 Y N N -5.412 -1.669 14.136 -5.285 -2.754 0.336 C4 3RT 4 3RT C5 C5 C 0 1 Y N N -6.269 -1.169 15.117 -4.226 -3.541 0.812 C5 3RT 5 3RT C6 C6 C 0 1 Y N N -5.797 -0.247 16.042 -2.942 -3.119 0.636 C6 3RT 6 3RT N1 N1 N 0 1 Y N N -3.618 -0.288 15.020 -3.757 -1.147 -0.457 N1 3RT 7 3RT N2 N2 N 0 1 Y N N -3.796 1.056 16.695 -1.589 -1.238 -0.319 N2 3RT 8 3RT N3 N3 N 0 1 Y N N -2.505 0.260 15.164 -3.205 -0.001 -1.048 N3 3RT 9 3RT O1 O1 O 0 1 N N N 8.596 0.928 14.958 9.592 0.516 0.725 O1 3RT 10 3RT C7 C7 C 0 1 Y N N -2.560 1.105 16.199 -1.896 -0.102 -0.939 C7 3RT 11 3RT C8 C8 C 0 1 Y N N -0.277 1.804 16.189 0.386 0.674 -1.129 C8 3RT 12 3RT C9 C9 C 0 1 Y N N 0.643 2.800 16.512 1.336 1.156 -2.030 C9 3RT 13 3RT C10 C10 C 0 1 Y N N 1.930 2.763 15.969 2.668 1.007 -1.779 C10 3RT 14 3RT C11 C11 C 0 1 Y N N 2.301 1.723 15.134 3.089 0.365 -0.610 C11 3RT 15 3RT C12 C12 C 0 1 Y N N 1.426 0.739 14.822 2.137 -0.124 0.304 C12 3RT 16 3RT C13 C13 C 0 1 Y N N 0.116 0.757 15.349 0.781 0.042 0.036 C13 3RT 17 3RT C14 C14 C 0 1 Y N N 3.465 1.426 14.478 4.402 0.045 -0.046 C14 3RT 18 3RT C15 C15 C 0 1 N N N 5.885 1.573 14.088 6.877 -0.041 0.067 C15 3RT 19 3RT O2 O2 O 0 1 N N N -1.171 -5.544 13.544 -6.960 3.040 0.971 O2 3RT 20 3RT C21 C16 C 0 1 N N N -3.180 -4.163 13.833 -5.378 1.292 0.439 C21 3RT 21 3RT C22 C17 C 0 1 N N N -2.317 -5.264 14.423 -5.780 2.381 1.437 C22 3RT 22 3RT C23 C18 C 0 1 N N N -0.349 -4.401 13.375 -8.094 2.181 0.840 C23 3RT 23 3RT C24 C19 C 0 1 N N N -1.164 -3.294 12.721 -7.786 1.083 -0.182 C24 3RT 24 3RT C20 C20 C 0 1 N N N -2.326 -2.942 13.640 -6.543 0.310 0.271 C20 3RT 25 3RT N4 N4 N 0 1 N N N -1.526 1.868 16.701 -0.975 0.836 -1.402 N4 3RT 26 3RT N6 N5 N 0 1 Y N N 2.075 -0.126 13.990 2.835 -0.694 1.338 N6 3RT 27 3RT N5 N6 N 0 1 Y N N 3.264 0.273 13.800 4.205 -0.572 1.089 N5 3RT 28 3RT N7 N7 N 0 1 N N N 4.594 2.158 14.495 5.641 0.345 -0.618 N7 3RT 29 3RT C16 C21 C 0 1 N N N 6.992 2.655 14.190 8.006 -0.189 -0.957 C16 3RT 30 3RT C17 C22 C 0 1 N N N 8.380 2.011 13.982 9.310 -0.514 -0.224 C17 3RT 31 3RT C18 C23 C 0 1 N N N 7.656 -0.130 14.718 8.592 0.668 1.735 C18 3RT 32 3RT C19 C24 C 0 1 N N N 6.227 0.382 15.020 7.260 1.041 1.081 C19 3RT 33 3RT H1 H1 H 0 1 N N N -2.501 -1.005 12.674 -5.888 -0.238 -1.707 H1 3RT 34 3RT H2 H2 H 0 1 N N N -3.761 -2.191 12.193 -7.043 -1.376 -0.972 H2 3RT 35 3RT H3 H3 H 0 1 N N N -5.775 -2.391 13.420 -6.304 -3.086 0.469 H3 3RT 36 3RT H4 H4 H 0 1 N N N -7.297 -1.498 15.157 -4.426 -4.480 1.306 H4 3RT 37 3RT H5 H5 H 0 1 N N N -6.455 0.127 16.812 -2.117 -3.720 0.989 H5 3RT 38 3RT H6 H6 H 0 1 N N N 0.361 3.600 17.181 1.014 1.651 -2.934 H6 3RT 39 3RT H7 H7 H 0 1 N N N 2.636 3.547 16.201 3.396 1.383 -2.483 H7 3RT 40 3RT H8 H8 H 0 1 N N N -0.578 -0.033 15.105 0.041 -0.329 0.730 H8 3RT 41 3RT H9 H9 H 0 1 N N N 5.828 1.213 13.050 6.726 -0.989 0.584 H9 3RT 42 3RT H10 H10 H 0 1 N N N -4.008 -3.932 14.519 -5.144 1.747 -0.523 H10 3RT 43 3RT H11 H11 H 0 1 N N N -3.587 -4.489 12.864 -4.504 0.760 0.814 H11 3RT 44 3RT H12 H12 H 0 1 N N N -2.920 -6.177 14.534 -4.971 3.106 1.528 H12 3RT 45 3RT H13 H13 H 0 1 N N N -1.948 -4.946 15.409 -5.976 1.930 2.409 H13 3RT 46 3RT H14 H14 H 0 1 N N N 0.508 -4.655 12.734 -8.320 1.727 1.805 H14 3RT 47 3RT H15 H15 H 0 1 N N N 0.015 -4.060 14.356 -8.953 2.761 0.502 H15 3RT 48 3RT H16 H16 H 0 1 N N N -0.531 -2.408 12.568 -8.633 0.401 -0.251 H16 3RT 49 3RT H17 H17 H 0 1 N N N -1.550 -3.641 11.751 -7.599 1.534 -1.156 H17 3RT 50 3RT H18 H18 H 0 1 N N N -1.930 -2.615 14.613 -6.746 -0.183 1.221 H18 3RT 51 3RT H19 H19 H 0 1 N N N -1.706 2.486 17.466 -1.279 1.601 -1.915 H19 3RT 52 3RT H20 H20 H 0 1 N N N 1.674 -0.950 13.590 2.440 -1.115 2.117 H20 3RT 53 3RT H21 H21 H 0 1 N N N 4.711 2.478 15.435 5.682 0.808 -1.469 H21 3RT 54 3RT H22 H22 H 0 1 N N N 6.953 3.124 15.184 7.766 -0.995 -1.650 H22 3RT 55 3RT H23 H23 H 0 1 N N N 6.826 3.420 13.417 8.121 0.744 -1.509 H23 3RT 56 3RT H24 H24 H 0 1 N N N 8.439 1.598 12.964 10.125 -0.578 -0.944 H24 3RT 57 3RT H25 H25 H 0 1 N N N 9.158 2.777 14.113 9.207 -1.468 0.294 H25 3RT 58 3RT H26 H26 H 0 1 N N N 7.719 -0.447 13.666 8.480 -0.270 2.280 H26 3RT 59 3RT H27 H27 H 0 1 N N N 7.887 -0.983 15.372 8.891 1.456 2.427 H27 3RT 60 3RT H28 H28 H 0 1 N N N 6.172 0.711 16.068 7.360 1.999 0.571 H28 3RT 61 3RT H29 H29 H 0 1 N N N 5.505 -0.431 14.853 6.486 1.114 1.846 H29 3RT 62 # 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 3RT C24 C23 SING N N 1 3RT C24 C20 SING N N 2 3RT C1 C20 SING N N 3 3RT C1 C3 SING N N 4 3RT C23 O2 SING N N 5 3RT O2 C22 SING N N 6 3RT C20 C21 SING N N 7 3RT N5 N6 SING Y N 8 3RT N5 C14 DOUB Y N 9 3RT C21 C22 SING N N 10 3RT C17 C16 SING N N 11 3RT C17 O1 SING N N 12 3RT N6 C12 SING Y N 13 3RT C3 C4 DOUB Y N 14 3RT C3 N1 SING Y N 15 3RT C15 C16 SING N N 16 3RT C15 N7 SING N N 17 3RT C15 C19 SING N N 18 3RT C4 C5 SING Y N 19 3RT C14 N7 SING N N 20 3RT C14 C11 SING Y N 21 3RT C18 O1 SING N N 22 3RT C18 C19 SING N N 23 3RT C12 C11 DOUB Y N 24 3RT C12 C13 SING Y N 25 3RT N1 N3 SING Y N 26 3RT N1 C2 SING Y N 27 3RT C5 C6 DOUB Y N 28 3RT C11 C10 SING Y N 29 3RT N3 C7 DOUB Y N 30 3RT C13 C8 DOUB Y N 31 3RT C10 C9 DOUB Y N 32 3RT C2 C6 SING Y N 33 3RT C2 N2 DOUB Y N 34 3RT C8 C9 SING Y N 35 3RT C8 N4 SING N N 36 3RT C7 N2 SING Y N 37 3RT C7 N4 SING N N 38 3RT C1 H1 SING N N 39 3RT C1 H2 SING N N 40 3RT C4 H3 SING N N 41 3RT C5 H4 SING N N 42 3RT C6 H5 SING N N 43 3RT C9 H6 SING N N 44 3RT C10 H7 SING N N 45 3RT C13 H8 SING N N 46 3RT C15 H9 SING N N 47 3RT C21 H10 SING N N 48 3RT C21 H11 SING N N 49 3RT C22 H12 SING N N 50 3RT C22 H13 SING N N 51 3RT C23 H14 SING N N 52 3RT C23 H15 SING N N 53 3RT C24 H16 SING N N 54 3RT C24 H17 SING N N 55 3RT C20 H18 SING N N 56 3RT N4 H19 SING N N 57 3RT N6 H20 SING N N 58 3RT N7 H21 SING N N 59 3RT C16 H22 SING N N 60 3RT C16 H23 SING N N 61 3RT C17 H24 SING N N 62 3RT C17 H25 SING N N 63 3RT C18 H26 SING N N 64 3RT C18 H27 SING N N 65 3RT C19 H28 SING N N 66 3RT C19 H29 SING N N 67 # 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 3RT SMILES ACDLabs 12.01 "n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6" 3RT InChI InChI 1.03 "InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)" 3RT InChIKey InChI 1.03 SHDAHIVOLRESPS-UHFFFAOYSA-N 3RT SMILES_CANONICAL CACTVS 3.385 "C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23" 3RT SMILES CACTVS 3.385 "C1CC(CCO1)Cc2cccc3nc(Nc4ccc5c([nH]nc5NC6CCOCC6)c4)nn23" 3RT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5CCOCC5)CC6CCOCC6" 3RT SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(n2c(c1)nc(n2)Nc3ccc4c(c3)[nH]nc4NC5CCOCC5)CC6CCOCC6" # 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 3RT "SYSTEMATIC NAME" ACDLabs 12.01 "N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine" 3RT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N3-(oxan-4-yl)-N6-[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3RT "Create component" 2014-10-15 RCSB 3RT "Initial release" 2016-01-20 RCSB #