data_MXI # _chem_comp.id MXI _chem_comp.name "4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-16 _chem_comp.pdbx_modified_date 2023-09-23 _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 372.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXI _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 3ZXV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MXI N26 N26 N 0 1 N N N 18.240 99.966 18.208 -3.729 4.645 -0.801 N26 MXI 1 MXI C8 C8 C 0 1 Y N N 17.427 99.093 18.841 -2.837 3.794 -0.158 C8 MXI 2 MXI N9 N9 N 0 1 Y N N 16.163 99.436 19.176 -1.896 4.301 0.625 N9 MXI 3 MXI C10 C10 C 0 1 Y N N 15.354 98.565 19.800 -1.025 3.536 1.258 C10 MXI 4 MXI C11 C11 C 0 1 Y N N 15.791 97.284 20.126 -1.060 2.165 1.129 C11 MXI 5 MXI C7 C7 C 0 1 Y N N 17.899 97.825 19.160 -2.946 2.422 -0.339 C7 MXI 6 MXI C6 C6 C 0 1 Y N N 17.085 96.896 19.807 -2.038 1.580 0.311 C6 MXI 7 MXI C5 C5 C 0 1 Y N N 17.544 95.611 20.133 -2.110 0.116 0.145 C5 MXI 8 MXI N1 N1 N 0 1 Y N N 16.948 94.809 21.061 -3.242 -0.666 0.184 N1 MXI 9 MXI C2 C2 C 0 1 Y N N 17.567 93.622 20.956 -2.856 -1.945 -0.014 C2 MXI 10 MXI C22 C22 C 0 1 N N N 17.261 92.398 21.782 -3.778 -3.136 -0.048 C22 MXI 11 MXI C24 C24 C 0 1 N N N 16.312 92.755 22.912 -4.543 -3.151 -1.373 C24 MXI 12 MXI C23 C23 C 0 1 N N N 18.586 91.841 22.303 -2.957 -4.420 0.082 C23 MXI 13 MXI C25 C25 C 0 1 N N N 16.571 91.359 20.919 -4.771 -3.046 1.113 C25 MXI 14 MXI C4 C4 C 0 1 Y N N 18.538 94.839 19.482 -1.054 -0.747 -0.087 C4 MXI 15 MXI N3 N3 N 0 1 Y N N 18.525 93.599 20.025 -1.562 -1.991 -0.170 N3 MXI 16 MXI C12 C12 C 0 1 Y N N 19.589 95.255 18.489 0.373 -0.373 -0.218 C12 MXI 17 MXI C21 C21 C 0 1 Y N N 19.266 96.076 17.473 1.353 -1.225 0.259 C21 MXI 18 MXI C20 C20 C 0 1 Y N N 20.297 96.486 16.506 2.703 -0.865 0.132 C20 MXI 19 MXI C15 C15 C 0 1 Y N N 21.575 95.985 16.674 3.042 0.367 -0.483 C15 MXI 20 MXI C14 C14 C 0 1 Y N N 21.819 95.130 17.741 2.021 1.212 -0.958 C14 MXI 21 MXI C13 C13 C 0 1 Y N N 20.776 94.803 18.611 0.721 0.843 -0.831 C13 MXI 22 MXI C19 C19 C 0 1 Y N N 19.991 97.347 15.453 3.727 -1.706 0.607 C19 MXI 23 MXI C18 C18 C 0 1 Y N N 20.993 97.698 14.549 5.026 -1.329 0.470 C18 MXI 24 MXI C17 C17 C 0 1 Y N N 22.293 97.196 14.718 5.362 -0.115 -0.137 C17 MXI 25 MXI C16 C16 C 0 1 Y N N 22.584 96.339 15.784 4.394 0.725 -0.608 C16 MXI 26 MXI O27 O27 O 0 1 N N N 23.376 97.598 13.728 6.670 0.234 -0.259 O27 MXI 27 MXI C28 C28 C 0 1 N N N 24.727 97.000 14.079 7.637 -0.685 0.253 C28 MXI 28 MXI H261 H261 H 0 0 N N N 17.754 100.827 18.059 -3.660 5.605 -0.675 H261 MXI 29 MXI H262 H262 H 0 0 N N N 19.050 100.134 18.770 -4.417 4.280 -1.378 H262 MXI 30 MXI H7 H7 H 0 1 N N N 18.913 97.555 18.903 -3.717 2.012 -0.974 H7 MXI 31 MXI H10 H10 H 0 1 N N N 14.347 98.863 20.053 -0.274 3.992 1.886 H10 MXI 32 MXI H11 H11 H 0 1 N N N 15.126 96.595 20.625 -0.343 1.549 1.651 H11 MXI 33 MXI H1 H1 H 0 1 N N N 16.207 95.053 21.687 -4.150 -0.356 0.327 H1 MXI 34 MXI H241 H241 H 0 0 N N N 16.096 91.856 23.508 -3.836 -3.215 -2.200 H241 MXI 35 MXI H242 H242 H 0 0 N N N 16.777 93.517 23.554 -5.210 -4.012 -1.398 H242 MXI 36 MXI H243 H243 H 0 0 N N N 15.375 93.151 22.493 -5.128 -2.236 -1.465 H243 MXI 37 MXI H231 H231 H 0 0 N N N 18.394 90.945 22.911 -2.413 -4.410 1.026 H231 MXI 38 MXI H232 H232 H 0 0 N N N 19.232 91.576 21.453 -3.625 -5.282 0.057 H232 MXI 39 MXI H233 H233 H 0 0 N N N 19.086 92.602 22.920 -2.250 -4.485 -0.745 H233 MXI 40 MXI H251 H251 H 0 0 N N N 16.349 90.468 21.524 -5.356 -2.130 1.021 H251 MXI 41 MXI H252 H252 H 0 0 N N N 15.633 91.776 20.523 -5.438 -3.907 1.088 H252 MXI 42 MXI H253 H253 H 0 0 N N N 17.230 91.080 20.084 -4.226 -3.035 2.057 H253 MXI 43 MXI H21 H21 H 0 1 N N N 18.252 96.433 17.367 1.081 -2.160 0.726 H21 MXI 44 MXI H13 H13 H 0 1 N N N 20.986 94.132 19.431 -0.056 1.495 -1.202 H13 MXI 45 MXI H19 H19 H 0 1 N N N 18.990 97.737 15.339 3.481 -2.646 1.078 H19 MXI 46 MXI H14 H14 H 0 1 N N N 22.807 94.721 17.897 2.273 2.151 -1.428 H14 MXI 47 MXI H16 H16 H 0 1 N N N 23.585 95.955 15.915 4.667 1.660 -1.075 H16 MXI 48 MXI H18 H18 H 0 1 N N N 20.769 98.354 13.721 5.809 -1.977 0.835 H18 MXI 49 MXI H281 H281 H 0 0 N N N 25.474 97.319 13.337 8.638 -0.286 0.092 H281 MXI 50 MXI H282 H282 H 0 0 N N N 25.032 97.345 15.078 7.471 -0.830 1.320 H282 MXI 51 MXI H283 H283 H 0 0 N N N 24.654 95.902 14.077 7.540 -1.640 -0.263 H283 MXI 52 # 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 MXI N26 C8 SING N N 1 MXI C8 N9 DOUB Y N 2 MXI C8 C7 SING Y N 3 MXI N9 C10 SING Y N 4 MXI C10 C11 DOUB Y N 5 MXI C11 C6 SING Y N 6 MXI C7 C6 DOUB Y N 7 MXI C6 C5 SING N N 8 MXI C5 N1 SING Y N 9 MXI C5 C4 DOUB Y N 10 MXI N1 C2 SING Y N 11 MXI C2 C22 SING N N 12 MXI C2 N3 DOUB Y N 13 MXI C22 C24 SING N N 14 MXI C22 C23 SING N N 15 MXI C22 C25 SING N N 16 MXI C4 N3 SING Y N 17 MXI C4 C12 SING N N 18 MXI C12 C21 DOUB Y N 19 MXI C12 C13 SING Y N 20 MXI C21 C20 SING Y N 21 MXI C20 C15 DOUB Y N 22 MXI C20 C19 SING Y N 23 MXI C15 C14 SING Y N 24 MXI C15 C16 SING Y N 25 MXI C14 C13 DOUB Y N 26 MXI C19 C18 DOUB Y N 27 MXI C18 C17 SING Y N 28 MXI C17 C16 DOUB Y N 29 MXI C17 O27 SING N N 30 MXI O27 C28 SING N N 31 MXI N26 H261 SING N N 32 MXI N26 H262 SING N N 33 MXI C7 H7 SING N N 34 MXI C10 H10 SING N N 35 MXI C11 H11 SING N N 36 MXI N1 H1 SING N N 37 MXI C24 H241 SING N N 38 MXI C24 H242 SING N N 39 MXI C24 H243 SING N N 40 MXI C23 H231 SING N N 41 MXI C23 H232 SING N N 42 MXI C23 H233 SING N N 43 MXI C25 H251 SING N N 44 MXI C25 H252 SING N N 45 MXI C25 H253 SING N N 46 MXI C21 H21 SING N N 47 MXI C13 H13 SING N N 48 MXI C19 H19 SING N N 49 MXI C14 H14 SING N N 50 MXI C16 H16 SING N N 51 MXI C18 H18 SING N N 52 MXI C28 H281 SING N N 53 MXI C28 H282 SING N N 54 MXI C28 H283 SING N N 55 # 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 MXI InChI InChI 1.06 "InChI=1S/C23H24N4O/c1-23(2,3)22-26-20(21(27-22)17-9-10-25-19(24)13-17)16-6-5-15-12-18(28-4)8-7-14(15)11-16/h5-13H,1-4H3,(H2,24,25)(H,26,27)" MXI InChIKey InChI 1.06 KTHRIEHJGYTJED-UHFFFAOYSA-N MXI SMILES_CANONICAL CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C" MXI SMILES CACTVS 3.385 "COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C" MXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N" MXI SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N" # _pdbx_chem_comp_identifier.comp_id MXI _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[2-~{tert}-butyl-4-(6-methoxynaphthalen-2-yl)-1~{H}-imidazol-5-yl]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 MXI "Create component" 2011-08-16 EBI MXI "Modify name" 2011-08-18 EBI MXI "Other modification" 2011-08-18 EBI MXI "Modify descriptor" 2023-09-23 RCSB #