data_1K3 # _chem_comp.id 1K3 _chem_comp.name "5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H26 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-26 _chem_comp.pdbx_modified_date 2013-08-02 _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 414.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1K3 _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 4JIA _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 1K3 C24 C24 C 0 1 N N N 16.107 -20.644 -22.203 -9.055 -2.075 -0.440 C24 XXX 1 1K3 O1 O1 O 0 1 N N N 15.044 -21.542 -22.517 -8.093 -2.046 0.617 O1 XXX 2 1K3 C10 C10 C 0 1 Y N N 14.985 -22.806 -21.964 -7.041 -1.201 0.470 C10 XXX 3 1K3 C9 C9 C 0 1 Y N N 15.948 -23.307 -21.071 -6.070 -1.125 1.461 C9 XXX 4 1K3 C8 C8 C 0 1 Y N N 15.827 -24.596 -20.545 -5.000 -0.268 1.316 C8 XXX 5 1K3 C11 C11 C 0 1 Y N N 13.899 -23.606 -22.309 -6.935 -0.419 -0.673 C11 XXX 6 1K3 C12 C12 C 0 1 Y N N 13.782 -24.888 -21.790 -5.868 0.440 -0.826 C12 XXX 7 1K3 C7 C7 C 0 1 Y N N 14.725 -25.391 -20.885 -4.893 0.525 0.170 C7 XXX 8 1K3 C3 C3 C 0 1 Y N N 14.544 -26.782 -20.377 -3.748 1.444 0.010 C3 XXX 9 1K3 C2 C2 C 0 1 Y N N 15.644 -27.626 -20.258 -3.960 2.804 -0.028 C2 XXX 10 1K3 N1 N1 N 0 1 Y N N 13.325 -27.253 -20.047 -2.481 0.942 -0.094 N1 XXX 11 1K3 N2 N2 N 0 1 Y N N 12.169 -26.491 -20.129 -1.963 -0.361 -0.085 N2 XXX 12 1K3 C6 C6 C 0 1 Y N N 11.273 -27.385 -19.704 -0.656 -0.258 -0.222 C6 XXX 13 1K3 N3 N3 N 0 1 Y N N 11.788 -28.599 -19.397 -0.320 1.025 -0.317 N3 XXX 14 1K3 C4 C4 C 0 1 Y N N 13.118 -28.500 -19.626 -1.412 1.780 -0.242 C4 XXX 15 1K3 C5 C5 C 0 1 Y N N 14.186 -29.371 -19.486 -1.613 3.170 -0.288 C5 XXX 16 1K3 C1 C1 C 0 1 Y N N 15.463 -28.925 -19.812 -2.876 3.674 -0.179 C1 XXX 17 1K3 N4 N4 N 0 1 N N N 9.926 -27.142 -19.611 0.235 -1.329 -0.261 N4 XXX 18 1K3 C13 C13 C 0 1 Y N N 9.221 -26.032 -19.977 1.615 -1.090 -0.298 C13 XXX 19 1K3 C18 C18 C 0 1 Y N N 9.810 -24.875 -20.457 2.459 -1.994 -0.930 C18 XXX 20 1K3 C17 C17 C 0 1 Y N N 9.044 -23.771 -20.788 3.818 -1.756 -0.971 C17 XXX 21 1K3 C16 C16 C 0 1 Y N N 7.654 -23.781 -20.651 4.342 -0.613 -0.380 C16 XXX 22 1K3 C15 C15 C 0 1 Y N N 7.063 -24.952 -20.160 3.497 0.290 0.253 C15 XXX 23 1K3 C14 C14 C 0 1 Y N N 7.841 -26.058 -19.833 2.138 0.052 0.294 C14 XXX 24 1K3 N5 N5 N 0 1 N N N 6.910 -22.671 -20.993 5.720 -0.373 -0.420 N5 XXX 25 1K3 C22 C22 C 0 1 N N N 7.579 -21.463 -21.485 6.468 -1.498 0.157 C22 XXX 26 1K3 C21 C21 C 0 1 N N N 6.781 -20.879 -22.637 7.969 -1.232 0.022 C21 XXX 27 1K3 N6 N6 N 0 1 N N N 5.462 -20.623 -22.087 8.305 0.025 0.704 N6 XXX 28 1K3 C23 C23 C 0 1 N N N 4.734 -19.748 -23.000 9.751 0.278 0.661 C23 XXX 29 1K3 C20 C20 C 0 1 N N N 4.773 -21.899 -21.965 7.556 1.151 0.127 C20 XXX 30 1K3 C19 C19 C 0 1 N N N 5.450 -22.656 -20.824 6.055 0.885 0.262 C19 XXX 31 1K3 H1 H1 H 0 1 N N N 15.962 -19.699 -22.747 -9.841 -2.790 -0.196 H1 XXX 32 1K3 H2 H2 H 0 1 N N N 16.113 -20.447 -21.121 -9.491 -1.083 -0.561 H2 XXX 33 1K3 H3 H3 H 0 1 N N N 17.066 -21.094 -22.499 -8.567 -2.374 -1.367 H3 XXX 34 1K3 H4 H4 H 0 1 N N N 16.789 -22.690 -20.789 -6.154 -1.737 2.346 H4 XXX 35 1K3 H5 H5 H 0 1 N N N 16.583 -24.979 -19.876 -4.247 -0.208 2.087 H5 XXX 36 1K3 H6 H6 H 0 1 N N N 13.145 -23.228 -22.983 -7.689 -0.484 -1.443 H6 XXX 37 1K3 H7 H7 H 0 1 N N N 12.950 -25.508 -22.089 -5.786 1.047 -1.716 H7 XXX 38 1K3 H8 H8 H 0 1 N N N 16.632 -27.271 -20.512 -4.961 3.198 0.059 H8 XXX 39 1K3 H9 H9 H 0 1 N N N 14.030 -30.379 -19.130 -0.772 3.837 -0.405 H9 XXX 40 1K3 H10 H10 H 0 1 N N N 16.310 -29.589 -19.718 -3.039 4.741 -0.209 H10 XXX 41 1K3 H11 H11 H 0 1 N N N 9.383 -27.884 -19.219 -0.100 -2.239 -0.263 H11 XXX 42 1K3 H12 H12 H 0 1 N N N 10.883 -24.833 -20.575 2.052 -2.882 -1.390 H12 XXX 43 1K3 H13 H13 H 0 1 N N N 9.532 -22.882 -21.160 4.475 -2.458 -1.463 H13 XXX 44 1K3 H14 H14 H 0 1 N N N 5.991 -24.997 -20.034 3.904 1.178 0.713 H14 XXX 45 1K3 H15 H15 H 0 1 N N N 7.363 -26.952 -19.461 1.481 0.757 0.782 H15 XXX 46 1K3 H16 H16 H 0 1 N N N 8.591 -21.719 -21.832 6.211 -1.603 1.211 H16 XXX 47 1K3 H17 H17 H 0 1 N N N 7.646 -20.724 -20.673 6.212 -2.415 -0.373 H17 XXX 48 1K3 H18 H18 H 0 1 N N N 6.721 -21.596 -23.469 8.526 -2.052 0.475 H18 XXX 49 1K3 H19 H19 H 0 1 N N N 7.240 -19.944 -22.991 8.231 -1.154 -1.034 H19 XXX 50 1K3 H21 H21 H 0 1 N N N 3.732 -19.546 -22.594 10.078 0.346 -0.376 H21 XXX 51 1K3 H22 H22 H 0 1 N N N 5.281 -18.800 -23.114 9.972 1.215 1.174 H22 XXX 52 1K3 H23 H23 H 0 1 N N N 4.641 -20.238 -23.981 10.278 -0.539 1.155 H23 XXX 53 1K3 H24 H24 H 0 1 N N N 3.710 -21.735 -21.733 7.812 2.068 0.657 H24 XXX 54 1K3 H25 H25 H 0 1 N N N 4.861 -22.468 -22.902 7.813 1.256 -0.927 H25 XXX 55 1K3 H26 H26 H 0 1 N N N 5.204 -22.165 -19.871 5.498 1.704 -0.191 H26 XXX 56 1K3 H27 H27 H 0 1 N N N 5.079 -23.692 -20.810 5.793 0.807 1.318 H27 XXX 57 # 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 1K3 C23 N6 SING N N 1 1K3 C21 N6 SING N N 2 1K3 C21 C22 SING N N 3 1K3 O1 C24 SING N N 4 1K3 O1 C10 SING N N 5 1K3 C11 C10 DOUB Y N 6 1K3 C11 C12 SING Y N 7 1K3 N6 C20 SING N N 8 1K3 C20 C19 SING N N 9 1K3 C10 C9 SING Y N 10 1K3 C12 C7 DOUB Y N 11 1K3 C22 N5 SING N N 12 1K3 C9 C8 DOUB Y N 13 1K3 N5 C19 SING N N 14 1K3 N5 C16 SING N N 15 1K3 C7 C8 SING Y N 16 1K3 C7 C3 SING N N 17 1K3 C17 C16 DOUB Y N 18 1K3 C17 C18 SING Y N 19 1K3 C16 C15 SING Y N 20 1K3 C18 C13 DOUB Y N 21 1K3 C3 C2 DOUB Y N 22 1K3 C3 N1 SING Y N 23 1K3 C2 C1 SING Y N 24 1K3 C15 C14 DOUB Y N 25 1K3 N2 N1 SING Y N 26 1K3 N2 C6 DOUB Y N 27 1K3 N1 C4 SING Y N 28 1K3 C13 C14 SING Y N 29 1K3 C13 N4 SING N N 30 1K3 C1 C5 DOUB Y N 31 1K3 C6 N4 SING N N 32 1K3 C6 N3 SING Y N 33 1K3 C4 C5 SING Y N 34 1K3 C4 N3 DOUB Y N 35 1K3 C24 H1 SING N N 36 1K3 C24 H2 SING N N 37 1K3 C24 H3 SING N N 38 1K3 C9 H4 SING N N 39 1K3 C8 H5 SING N N 40 1K3 C11 H6 SING N N 41 1K3 C12 H7 SING N N 42 1K3 C2 H8 SING N N 43 1K3 C5 H9 SING N N 44 1K3 C1 H10 SING N N 45 1K3 N4 H11 SING N N 46 1K3 C18 H12 SING N N 47 1K3 C17 H13 SING N N 48 1K3 C15 H14 SING N N 49 1K3 C14 H15 SING N N 50 1K3 C22 H16 SING N N 51 1K3 C22 H17 SING N N 52 1K3 C21 H18 SING N N 53 1K3 C21 H19 SING N N 54 1K3 C23 H21 SING N N 55 1K3 C23 H22 SING N N 56 1K3 C23 H23 SING N N 57 1K3 C20 H24 SING N N 58 1K3 C20 H25 SING N N 59 1K3 C19 H26 SING N N 60 1K3 C19 H27 SING N N 61 # 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 1K3 SMILES ACDLabs 12.01 "n2c5cccc(c1ccc(OC)cc1)n5nc2Nc4ccc(N3CCN(C)CC3)cc4" 1K3 InChI InChI 1.03 "InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)" 1K3 InChIKey InChI 1.03 DPVQBIWIVWTDRV-UHFFFAOYSA-N 1K3 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23" 1K3 SMILES CACTVS 3.370 "COc1ccc(cc1)c2cccc3nc(Nc4ccc(cc4)N5CCN(C)CC5)nn23" 1K3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)OC" 1K3 SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)c2ccc(cc2)Nc3nc4cccc(n4n3)c5ccc(cc5)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 1K3 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl][1,2,4]triazolo[1,5-a]pyridin-2-amine" 1K3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1K3 "Create component" 2013-03-26 RCSB 1K3 "Initial release" 2013-08-07 RCSB #