data_9EK # _chem_comp.id 9EK _chem_comp.name "~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-12 _chem_comp.pdbx_modified_date 2018-04-13 _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 449.502 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9EK _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 5NYH _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 9EK C1 C1 C 0 1 N N N -0.162 33.711 21.793 0.475 -1.337 0.219 C1 9EK 1 9EK C7 C2 C 0 1 Y N N -1.296 32.664 23.775 -1.366 -3.012 0.061 C7 9EK 2 9EK C9 C3 C 0 1 Y N N -0.050 31.807 25.615 -3.668 -2.354 -0.058 C9 9EK 3 9EK C10 C4 C 0 1 Y N N 1.158 32.135 24.981 -3.251 -0.945 0.008 C10 9EK 4 9EK C11 C5 C 0 1 Y N N 2.213 31.770 25.908 -4.452 -0.222 -0.044 C11 9EK 5 9EK C14 C6 C 0 1 N N N 3.672 32.049 25.696 -4.603 1.236 -0.011 C14 9EK 6 9EK C16 C7 C 0 1 N N N 5.819 31.403 24.635 -7.104 1.048 -0.027 C16 9EK 7 9EK C19 C8 C 0 1 N N N 3.889 29.985 24.345 -6.127 3.222 0.183 C19 9EK 8 9EK C21 C9 C 0 1 Y N N 1.217 35.570 22.679 2.337 0.018 -0.386 C21 9EK 9 9EK C22 C10 C 0 1 Y N N 2.566 35.792 22.520 3.218 -0.944 0.088 C22 9EK 10 9EK C24 C11 C 0 1 Y N N 1.283 36.785 24.747 4.179 1.481 -0.853 C24 9EK 11 9EK C27 C12 C 0 1 N N N 0.396 35.585 20.368 0.043 0.706 -1.038 C27 9EK 12 9EK C30 C13 C 0 1 N N N 5.369 38.971 26.205 8.250 2.267 0.306 C30 9EK 13 9EK C32 C14 C 0 1 N N N 3.711 38.649 27.790 8.682 -0.080 0.096 C32 9EK 14 9EK C33 C15 C 0 1 N N N 2.703 38.208 26.759 7.181 -0.375 0.166 C33 9EK 15 9EK N2 N1 N 0 1 N N N 0.469 34.906 21.652 0.959 -0.233 -0.384 N2 9EK 16 9EK O3 O1 O 0 1 N N N -0.798 33.215 20.895 1.222 -2.063 0.845 O3 9EK 17 9EK C4 C16 C 0 1 Y N N -0.099 33.020 23.124 -0.961 -1.661 0.124 C4 9EK 18 9EK C5 C17 C 0 1 Y N N 1.123 32.736 23.730 -1.891 -0.635 0.098 C5 9EK 19 9EK C6 C18 C 0 1 Y N N -1.278 32.058 25.021 -2.679 -3.358 -0.028 C6 9EK 20 9EK O8 O2 O 0 1 N N N -2.484 32.900 23.181 -0.423 -3.988 0.083 O8 9EK 21 9EK N12 N2 N 0 1 Y N N 1.623 31.252 26.993 -5.447 -1.143 -0.131 N12 9EK 22 9EK N13 N3 N 0 1 Y N N 0.284 31.284 26.816 -4.988 -2.343 -0.137 N13 9EK 23 9EK N15 N4 N 0 1 N N N 4.401 31.215 24.944 -5.833 1.784 0.043 N15 9EK 24 9EK C17 C19 C 0 1 N N N 6.242 30.061 24.100 -8.241 2.083 0.102 C17 9EK 25 9EK C18 C20 C 0 1 N N N 5.047 29.469 23.532 -7.545 3.279 0.805 C18 9EK 26 9EK O20 O3 O 0 1 N N N 4.138 33.020 26.243 -3.619 1.950 -0.033 O20 9EK 27 9EK C23 C21 C 0 1 Y N N 2.644 37.015 24.593 5.060 0.519 -0.379 C23 9EK 28 9EK C25 C22 C 0 1 Y N N 3.271 36.510 23.463 4.576 -0.695 0.092 C25 9EK 29 9EK C26 C23 C 0 1 Y N N 0.579 36.067 23.799 2.821 1.232 -0.857 C26 9EK 30 9EK N28 N5 N 0 1 N N N 3.380 37.694 25.562 6.436 0.771 -0.375 N28 9EK 31 9EK C29 C24 C 0 1 N N N 4.465 38.545 25.063 6.745 1.996 0.378 C29 9EK 32 9EK O31 O4 O 0 1 N N N 4.630 39.563 27.254 8.958 1.130 0.807 O31 9EK 33 9EK H1 H1 H 0 1 N N N 6.388 31.663 25.540 -7.180 0.531 -0.984 H1 9EK 34 9EK H2 H2 H 0 1 N N N 5.956 32.189 23.878 -7.161 0.328 0.789 H2 9EK 35 9EK H3 H3 H 0 1 N N N 3.022 30.194 23.702 -5.403 3.695 0.846 H3 9EK 36 9EK H4 H4 H 0 1 N N N 3.603 29.261 25.122 -6.120 3.708 -0.793 H4 9EK 37 9EK H5 H5 H 0 1 N N N 3.076 35.402 21.651 2.841 -1.888 0.454 H5 9EK 38 9EK H6 H6 H 0 1 N N N 0.770 37.171 25.616 4.555 2.425 -1.220 H6 9EK 39 9EK H7 H7 H 0 1 N N N 0.955 36.531 20.421 -0.203 1.513 -0.349 H7 9EK 40 9EK H8 H8 H 0 1 N N N 0.834 34.944 19.589 0.519 1.118 -1.927 H8 9EK 41 9EK H9 H9 H 0 1 N N N -0.656 35.793 20.123 -0.870 0.182 -1.324 H9 9EK 42 9EK H10 H10 H 0 1 N N N 5.896 38.087 26.593 8.538 2.448 -0.729 H10 9EK 43 9EK H11 H11 H 0 1 N N N 6.102 39.699 25.828 8.492 3.141 0.910 H11 9EK 44 9EK H12 H12 H 0 1 N N N 3.180 39.126 28.627 9.236 -0.903 0.548 H12 9EK 45 9EK H13 H13 H 0 1 N N N 4.257 37.767 28.156 8.983 0.033 -0.945 H13 9EK 46 9EK H14 H14 H 0 1 N N N 2.074 39.066 26.478 6.957 -1.265 -0.423 H14 9EK 47 9EK H15 H15 H 0 1 N N N 2.072 37.415 27.186 6.891 -0.542 1.203 H15 9EK 48 9EK H16 H16 H 0 1 N N N 2.045 32.984 23.225 -1.569 0.395 0.147 H16 9EK 49 9EK H17 H17 H 0 1 N N N -2.198 31.788 25.518 -2.962 -4.399 -0.075 H17 9EK 50 9EK H18 H18 H 0 1 N N N -2.347 33.079 22.258 -0.099 -4.242 -0.791 H18 9EK 51 9EK H19 H19 H 0 1 N N N 2.096 30.900 27.801 -6.391 -0.922 -0.181 H19 9EK 52 9EK H20 H20 H 0 1 N N N 6.633 29.431 24.912 -8.610 2.376 -0.881 H20 9EK 53 9EK H21 H21 H 0 1 N N N 7.014 30.183 23.326 -9.052 1.691 0.716 H21 9EK 54 9EK H22 H22 H 0 1 N N N 4.937 29.770 22.480 -7.504 3.128 1.884 H22 9EK 55 9EK H23 H23 H 0 1 N N N 5.098 28.372 23.597 -8.041 4.218 0.562 H23 9EK 56 9EK H24 H24 H 0 1 N N N 4.328 36.682 23.320 5.261 -1.444 0.461 H24 9EK 57 9EK H25 H25 H 0 1 N N N -0.478 35.893 23.935 2.135 1.980 -1.225 H25 9EK 58 9EK H26 H26 H 0 1 N N N 5.055 37.984 24.323 6.448 1.867 1.419 H26 9EK 59 9EK H27 H27 H 0 1 N N N 4.035 39.439 24.588 6.203 2.836 -0.055 H27 9EK 60 # 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 9EK C27 N2 SING N N 1 9EK O3 C1 DOUB N N 2 9EK N2 C1 SING N N 3 9EK N2 C21 SING N N 4 9EK C1 C4 SING N N 5 9EK C22 C21 DOUB Y N 6 9EK C22 C25 SING Y N 7 9EK C21 C26 SING Y N 8 9EK C4 C5 DOUB Y N 9 9EK C4 C7 SING Y N 10 9EK O8 C7 SING N N 11 9EK C25 C23 DOUB Y N 12 9EK C18 C17 SING N N 13 9EK C18 C19 SING N N 14 9EK C5 C10 SING Y N 15 9EK C7 C6 DOUB Y N 16 9EK C26 C24 DOUB Y N 17 9EK C17 C16 SING N N 18 9EK C19 N15 SING N N 19 9EK C23 C24 SING Y N 20 9EK C23 N28 SING N N 21 9EK C16 N15 SING N N 22 9EK N15 C14 SING N N 23 9EK C10 C9 SING Y N 24 9EK C10 C11 DOUB Y N 25 9EK C6 C9 SING Y N 26 9EK C29 N28 SING N N 27 9EK C29 C30 SING N N 28 9EK N28 C33 SING N N 29 9EK C9 N13 DOUB Y N 30 9EK C14 C11 SING N N 31 9EK C14 O20 DOUB N N 32 9EK C11 N12 SING Y N 33 9EK C30 O31 SING N N 34 9EK C33 C32 SING N N 35 9EK N13 N12 SING Y N 36 9EK O31 C32 SING N N 37 9EK C16 H1 SING N N 38 9EK C16 H2 SING N N 39 9EK C19 H3 SING N N 40 9EK C19 H4 SING N N 41 9EK C22 H5 SING N N 42 9EK C24 H6 SING N N 43 9EK C27 H7 SING N N 44 9EK C27 H8 SING N N 45 9EK C27 H9 SING N N 46 9EK C30 H10 SING N N 47 9EK C30 H11 SING N N 48 9EK C32 H12 SING N N 49 9EK C32 H13 SING N N 50 9EK C33 H14 SING N N 51 9EK C33 H15 SING N N 52 9EK C5 H16 SING N N 53 9EK C6 H17 SING N N 54 9EK O8 H18 SING N N 55 9EK N12 H19 SING N N 56 9EK C17 H20 SING N N 57 9EK C17 H21 SING N N 58 9EK C18 H22 SING N N 59 9EK C18 H23 SING N N 60 9EK C25 H24 SING N N 61 9EK C26 H25 SING N N 62 9EK C29 H26 SING N N 63 9EK C29 H27 SING N N 64 # 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 9EK InChI InChI 1.03 "InChI=1S/C24H27N5O4/c1-27(16-4-6-17(7-5-16)28-10-12-33-13-11-28)23(31)19-14-18-20(15-21(19)30)25-26-22(18)24(32)29-8-2-3-9-29/h4-7,14-15,30H,2-3,8-13H2,1H3,(H,25,26)" 9EK InChIKey InChI 1.03 PAGPOZMFSDBEOC-UHFFFAOYSA-N 9EK SMILES_CANONICAL CACTVS 3.385 "CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5" 9EK SMILES CACTVS 3.385 "CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCC3)c4ccc(cc4)N5CCOCC5" 9EK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5" 9EK SMILES "OpenEye OEToolkits" 2.0.6 "CN(c1ccc(cc1)N2CCOCC2)C(=O)c3cc4c(cc3O)n[nH]c4C(=O)N5CCCC5" # 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 9EK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-pyrrolidin-1-ylcarbonyl-2~{H}-indazole-5-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 9EK "Create component" 2017-05-12 RCSB 9EK "Initial release" 2018-04-18 RCSB #