data_ODJ # _chem_comp.id ODJ _chem_comp.name "N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-21 _chem_comp.pdbx_modified_date 2019-10-04 _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 454.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ODJ _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 6PDJ _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 ODJ C13 C1 C 0 1 Y N N 7.801 -0.491 -7.420 6.898 -3.445 -0.372 C13 ODJ 1 ODJ C18 C2 C 0 1 Y N N -2.895 2.395 -11.754 -4.463 0.795 0.019 C18 ODJ 2 ODJ C17 C3 C 0 1 N N N -1.864 1.680 -10.986 -3.003 0.677 -0.026 C17 ODJ 3 ODJ C16 C4 C 0 1 N N N -0.211 3.329 -8.335 -0.659 3.931 -0.992 C16 ODJ 4 ODJ C15 C5 C 0 1 N N N 5.744 -3.449 -3.595 8.616 1.461 0.277 C15 ODJ 5 ODJ C19 C6 C 0 1 Y N N -4.245 2.085 -11.719 -5.393 -0.265 -0.007 C19 ODJ 6 ODJ C20 C7 C 0 1 Y N N -2.784 3.451 -12.675 -5.206 1.985 0.101 C20 ODJ 7 ODJ C21 C8 C 0 1 Y N N -5.066 1.128 -11.101 -5.247 -1.656 -0.078 C21 ODJ 8 ODJ C22 C9 C 0 1 Y N N -6.420 1.079 -11.392 -6.360 -2.445 -0.086 C22 ODJ 9 ODJ C23 C10 C 0 1 Y N N -6.970 2.006 -12.265 -7.630 -1.846 -0.023 C23 ODJ 10 ODJ C24 C11 C 0 1 Y N N -6.183 2.961 -12.878 -7.745 -0.497 0.044 C24 ODJ 11 ODJ C11 C12 C 0 1 Y N N 7.836 -1.979 -5.520 8.519 -1.693 -0.148 C11 ODJ 12 ODJ C12 C13 C 0 1 Y N N 8.500 -1.296 -6.530 8.218 -3.014 -0.325 C12 ODJ 13 ODJ N1 N1 N 0 1 N N N -0.646 2.244 -10.986 -2.237 1.785 0.007 N1 ODJ 14 ODJ C1 C14 C 0 1 Y N N 0.453 1.758 -10.243 -0.843 1.671 0.081 C1 ODJ 15 ODJ C2 C15 C 0 1 Y N N 1.300 0.785 -10.783 -0.269 0.530 0.626 C2 ODJ 16 ODJ C3 C16 C 0 1 Y N N 2.302 0.235 -10.000 1.105 0.417 0.699 C3 ODJ 17 ODJ C4 C17 C 0 1 Y N N 2.451 0.630 -8.674 1.913 1.444 0.228 C4 ODJ 18 ODJ C5 C18 C 0 1 Y N N 1.635 1.636 -8.156 1.338 2.585 -0.317 C5 ODJ 19 ODJ C6 C19 C 0 1 Y N N 0.628 2.215 -8.920 -0.036 2.696 -0.395 C6 ODJ 20 ODJ N2 N2 N 0 1 N N N 3.365 -0.031 -7.823 3.306 1.329 0.303 N2 ODJ 21 ODJ C7 C20 C 0 1 N N N 3.127 -0.592 -6.602 3.893 0.127 0.136 C7 ODJ 22 ODJ O1 O1 O 0 1 N N N 2.016 -0.659 -6.067 3.210 -0.871 0.007 O1 ODJ 23 ODJ C8 C21 C 0 1 Y N N 4.348 -1.139 -5.904 5.363 0.023 0.110 C8 ODJ 24 ODJ N3 N3 N 0 1 Y N N 4.257 -1.988 -4.881 6.226 1.008 0.236 N3 ODJ 25 ODJ N4 N4 N 0 1 Y N N 5.534 -2.424 -4.611 7.440 0.594 0.170 N4 ODJ 26 ODJ C9 C22 C 0 1 Y N N 6.453 -1.847 -5.435 7.493 -0.763 -0.014 C9 ODJ 27 ODJ C10 C23 C 0 1 Y N N 5.734 -1.022 -6.310 6.155 -1.202 -0.062 C10 ODJ 28 ODJ C14 C24 C 0 1 Y N N 6.424 -0.342 -7.312 5.871 -2.553 -0.243 C14 ODJ 29 ODJ O2 O2 O 0 1 N N N -2.125 0.631 -10.402 -2.483 -0.421 -0.093 O2 ODJ 30 ODJ N5 N5 N 0 1 Y N N -4.863 2.994 -12.625 -6.636 0.296 0.053 N5 ODJ 31 ODJ N6 N6 N 0 1 Y N N -3.981 3.831 -13.215 -6.478 1.686 0.125 N6 ODJ 32 ODJ O3 O3 O 0 1 N N N -8.326 1.983 -12.470 -8.747 -2.623 -0.031 O3 ODJ 33 ODJ C25 C25 C 0 1 N N N -8.894 2.948 -13.356 -10.005 -1.949 0.035 C25 ODJ 34 ODJ H1 H1 H 0 1 N N N 8.334 0.025 -8.205 6.682 -4.494 -0.516 H1 ODJ 35 ODJ H2 H2 H 0 1 N N N -1.099 2.902 -7.846 -0.822 4.670 -0.207 H2 ODJ 36 ODJ H3 H3 H 0 1 N N N 0.383 3.886 -7.595 0.007 4.345 -1.748 H3 ODJ 37 ODJ H4 H4 H 0 1 N N N -0.528 4.010 -9.139 -1.613 3.671 -1.450 H4 ODJ 38 ODJ H5 H5 H 0 1 N N N 4.776 -3.742 -3.164 8.916 1.538 1.322 H5 ODJ 39 ODJ H6 H6 H 0 1 N N N 6.222 -4.327 -4.054 9.434 1.038 -0.306 H6 ODJ 40 ODJ H7 H7 H 0 1 N N N 6.393 -3.051 -2.801 8.373 2.453 -0.105 H7 ODJ 41 ODJ H8 H8 H 0 1 N N N -1.844 3.917 -12.931 -4.793 2.982 0.140 H8 ODJ 42 ODJ H9 H9 H 0 1 N N N -4.641 0.428 -10.397 -4.264 -2.100 -0.126 H9 ODJ 43 ODJ H10 H10 H 0 1 N N N -7.044 0.322 -10.941 -6.266 -3.520 -0.140 H10 ODJ 44 ODJ H11 H11 H 0 1 N N N -6.625 3.676 -13.556 -8.725 -0.045 0.092 H11 ODJ 45 ODJ H12 H12 H 0 1 N N N 8.378 -2.596 -4.819 9.549 -1.372 -0.113 H12 ODJ 46 ODJ H13 H13 H 0 1 N N N 9.572 -1.392 -6.625 9.017 -3.734 -0.428 H13 ODJ 47 ODJ H14 H14 H 0 1 N N N -0.508 3.060 -11.547 -2.651 2.662 -0.022 H14 ODJ 48 ODJ H15 H15 H 0 1 N N N 1.174 0.464 -11.806 -0.897 -0.269 0.993 H15 ODJ 49 ODJ H16 H16 H 0 1 N N N 2.970 -0.503 -10.420 1.552 -0.470 1.124 H16 ODJ 50 ODJ H17 H17 H 0 1 N N N 1.789 1.972 -7.141 1.966 3.383 -0.683 H17 ODJ 51 ODJ H18 H18 H 0 1 N N N 4.305 -0.096 -8.158 3.849 2.114 0.475 H18 ODJ 52 ODJ H19 H19 H 0 1 N N N 5.891 0.297 -8.001 4.847 -2.892 -0.281 H19 ODJ 53 ODJ H21 H21 H 0 1 N N N -9.982 2.798 -13.413 -10.811 -2.683 0.021 H21 ODJ 54 ODJ H22 H22 H 0 1 N N N -8.682 3.960 -12.980 -10.059 -1.368 0.956 H22 ODJ 55 ODJ H23 H23 H 0 1 N N N -8.455 2.829 -14.358 -10.106 -1.283 -0.822 H23 ODJ 56 # # 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 ODJ C25 O3 SING N N 1 ODJ N6 C20 DOUB Y N 2 ODJ N6 N5 SING Y N 3 ODJ C24 N5 SING Y N 4 ODJ C24 C23 DOUB Y N 5 ODJ C20 C18 SING Y N 6 ODJ N5 C19 SING Y N 7 ODJ O3 C23 SING N N 8 ODJ C23 C22 SING Y N 9 ODJ C18 C19 DOUB Y N 10 ODJ C18 C17 SING N N 11 ODJ C19 C21 SING Y N 12 ODJ C22 C21 DOUB Y N 13 ODJ C17 N1 SING N N 14 ODJ C17 O2 DOUB N N 15 ODJ N1 C1 SING N N 16 ODJ C2 C1 DOUB Y N 17 ODJ C2 C3 SING Y N 18 ODJ C1 C6 SING Y N 19 ODJ C3 C4 DOUB Y N 20 ODJ C6 C16 SING N N 21 ODJ C6 C5 DOUB Y N 22 ODJ C4 C5 SING Y N 23 ODJ C4 N2 SING N N 24 ODJ N2 C7 SING N N 25 ODJ C13 C14 DOUB Y N 26 ODJ C13 C12 SING Y N 27 ODJ C14 C10 SING Y N 28 ODJ C7 O1 DOUB N N 29 ODJ C7 C8 SING N N 30 ODJ C12 C11 DOUB Y N 31 ODJ C10 C8 SING Y N 32 ODJ C10 C9 DOUB Y N 33 ODJ C8 N3 DOUB Y N 34 ODJ C11 C9 SING Y N 35 ODJ C9 N4 SING Y N 36 ODJ N3 N4 SING Y N 37 ODJ N4 C15 SING N N 38 ODJ C13 H1 SING N N 39 ODJ C16 H2 SING N N 40 ODJ C16 H3 SING N N 41 ODJ C16 H4 SING N N 42 ODJ C15 H5 SING N N 43 ODJ C15 H6 SING N N 44 ODJ C15 H7 SING N N 45 ODJ C20 H8 SING N N 46 ODJ C21 H9 SING N N 47 ODJ C22 H10 SING N N 48 ODJ C24 H11 SING N N 49 ODJ C11 H12 SING N N 50 ODJ C12 H13 SING N N 51 ODJ N1 H14 SING N N 52 ODJ C2 H15 SING N N 53 ODJ C3 H16 SING N N 54 ODJ C5 H17 SING N N 55 ODJ N2 H18 SING N N 56 ODJ C14 H19 SING N N 57 ODJ C25 H21 SING N N 58 ODJ C25 H22 SING N N 59 ODJ C25 H23 SING N N 60 # # 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 ODJ SMILES ACDLabs 12.01 "c4cc5c(C(Nc3ccc(NC(c2c1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4" ODJ InChI InChI 1.03 "InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32)" ODJ InChIKey InChI 1.03 LXWXQRLCBZDGSZ-UHFFFAOYSA-N ODJ SMILES_CANONICAL CACTVS 3.385 "COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C" ODJ SMILES CACTVS 3.385 "COc1ccc2n(c1)ncc2C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C" ODJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccccc5n(n4)C" ODJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1NC(=O)c2cnn3c2ccc(c3)OC)NC(=O)c4c5ccccc5n(n4)C" # # 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 ODJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide" ODJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[(6-methoxypyrazolo[1,5-a]pyridin-3-yl)carbonylamino]-3-methyl-phenyl]-1-methyl-indazole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ODJ "Create component" 2019-06-21 RCSB ODJ "Initial release" 2019-10-09 RCSB ##