data_5H5 # _chem_comp.id 5H5 _chem_comp.name "(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GDC-0326 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2020-06-17 _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 382.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5H5 _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 5DXT _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 5H5 C2 C1 C 0 1 N N N -21.025 16.086 31.773 -6.739 0.510 -0.230 C2 5H5 1 5H5 C4 C2 C 0 1 N N S -19.952 15.974 32.834 -5.371 0.268 0.354 C4 5H5 2 5H5 C6 C3 C 0 1 N N N -20.295 16.885 34.017 -5.411 0.508 1.864 C6 5H5 3 5H5 C8 C4 C 0 1 Y N N -17.996 15.581 31.358 -3.129 0.776 -0.252 C8 5H5 4 5H5 C12 C5 C 0 1 N N N -14.353 15.906 28.342 -0.692 -3.083 0.462 C12 5H5 5 5H5 C15 C6 C 0 1 Y N N -14.405 12.463 26.925 2.523 -2.004 -0.479 C15 5H5 6 5H5 C16 C7 C 0 1 Y N N -15.475 11.631 27.029 3.052 -0.769 -0.238 C16 5H5 7 5H5 C18 C8 C 0 1 Y N N -15.818 13.290 28.411 0.908 -0.521 -0.327 C18 5H5 8 5H5 C19 C9 C 0 1 Y N N -16.514 14.130 29.436 -0.481 -0.016 -0.304 C19 5H5 9 5H5 C21 C10 C 0 1 Y N N -18.514 14.420 30.771 -2.185 1.546 -0.920 C21 5H5 10 5H5 C24 C11 C 0 1 Y N N -15.266 8.804 24.836 6.642 -0.678 -0.000 C24 5H5 11 5H5 C27 C12 C 0 1 N N N -17.790 9.370 27.335 4.284 2.027 0.310 C27 5H5 12 5H5 N1 N1 N 0 1 N N N -20.883 16.949 30.748 -7.770 -0.285 0.117 N1 5H5 13 5H5 O3 O1 O 0 1 N N N -22.003 15.368 31.824 -6.912 1.423 -1.010 O3 5H5 14 5H5 O7 O2 O 0 1 N N N -18.662 16.332 32.298 -4.432 1.162 -0.246 O7 5H5 15 5H5 C9 C13 C 0 1 Y N N -16.725 16.010 30.971 -2.753 -0.389 0.404 C9 5H5 16 5H5 C10 C14 C 0 1 Y N N -15.977 15.315 30.029 -1.431 -0.783 0.399 C10 5H5 17 5H5 O11 O3 O 0 1 N N N -14.757 15.789 29.701 -0.996 -1.848 1.110 O11 5H5 18 5H5 C13 C15 C 0 1 N N N -13.664 14.612 27.953 0.137 -2.843 -0.803 C13 5H5 19 5H5 N14 N2 N 0 1 Y N N -14.600 13.506 27.772 1.177 -1.849 -0.543 N14 5H5 20 5H5 N17 N3 N 0 1 Y N N -16.295 12.175 27.936 2.033 0.115 -0.153 N17 5H5 21 5H5 C20 C16 C 0 1 Y N N -17.788 13.717 29.835 -0.862 1.152 -0.948 C20 5H5 22 5H5 C22 C17 C 0 1 Y N N -15.669 10.370 26.280 4.490 -0.453 -0.095 C22 5H5 23 5H5 N23 N4 N 0 1 Y N N -14.860 9.966 25.325 5.486 -1.312 -0.179 N23 5H5 24 5H5 N25 N5 N 0 1 Y N N -16.344 8.433 25.468 6.410 0.593 0.199 N25 5H5 25 5H5 N26 N6 N 0 1 Y N N -16.637 9.422 26.421 5.018 0.770 0.143 N26 5H5 26 5H5 C28 C18 C 0 1 N N N -17.719 8.105 28.192 4.576 2.608 1.695 C28 5H5 27 5H5 C29 C19 C 0 1 N N N -19.070 9.328 26.500 4.727 3.022 -0.764 C29 5H5 28 5H5 H1 H1 H 0 1 N N N -19.924 14.935 33.195 -5.069 -0.761 0.158 H1 5H5 29 5H5 H2 H2 H 0 1 N N N -19.512 16.800 34.785 -4.422 0.333 2.287 H2 5H5 30 5H5 H3 H3 H 0 1 N N N -20.357 17.927 33.671 -5.713 1.537 2.060 H3 5H5 31 5H5 H4 H4 H 0 1 N N N -21.262 16.582 34.444 -6.128 -0.174 2.322 H4 5H5 32 5H5 H5 H5 H 0 1 N N N -13.656 16.750 28.229 -0.127 -3.718 1.146 H5 5H5 33 5H5 H6 H6 H 0 1 N N N -15.233 16.069 27.702 -1.621 -3.585 0.192 H6 5H5 34 5H5 H7 H7 H 0 1 N N N -13.550 12.319 26.281 3.071 -2.927 -0.596 H7 5H5 35 5H5 H8 H8 H 0 1 N N N -19.496 14.071 31.056 -2.487 2.455 -1.418 H8 5H5 36 5H5 H9 H9 H 0 1 N N N -14.783 8.253 24.043 7.618 -1.141 -0.014 H9 5H5 37 5H5 H10 H10 H 0 1 N N N -17.803 10.256 27.986 3.215 1.839 0.213 H10 5H5 38 5H5 H11 H11 H 0 1 N N N -21.581 16.996 30.034 -8.652 -0.127 -0.256 H11 5H5 39 5H5 H12 H12 H 0 1 N N N -20.079 17.542 30.702 -7.631 -1.015 0.740 H12 5H5 40 5H5 H13 H13 H 0 1 N N N -16.313 16.904 31.415 -3.494 -0.985 0.916 H13 5H5 41 5H5 H14 H14 H 0 1 N N N -12.950 14.342 28.745 0.601 -3.779 -1.113 H14 5H5 42 5H5 H15 H15 H 0 1 N N N -13.122 14.772 27.009 -0.515 -2.482 -1.598 H15 5H5 43 5H5 H16 H16 H 0 1 N N N -18.214 12.825 29.399 -0.127 1.751 -1.466 H16 5H5 44 5H5 H17 H17 H 0 1 N N N -18.583 8.073 28.872 5.645 2.795 1.793 H17 5H5 45 5H5 H18 H18 H 0 1 N N N -17.733 7.219 27.540 4.030 3.543 1.819 H18 5H5 46 5H5 H19 H19 H 0 1 N N N -16.790 8.113 28.780 4.260 1.898 2.460 H19 5H5 47 5H5 H20 H20 H 0 1 N N N -19.943 9.289 27.168 4.519 2.609 -1.751 H20 5H5 48 5H5 H21 H21 H 0 1 N N N -19.128 10.230 25.873 4.181 3.958 -0.640 H21 5H5 49 5H5 H22 H22 H 0 1 N N N -19.060 8.435 25.858 5.796 3.210 -0.667 H22 5H5 50 # # 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 5H5 C24 N23 SING Y N 1 5H5 C24 N25 DOUB Y N 2 5H5 N23 C22 DOUB Y N 3 5H5 N25 N26 SING Y N 4 5H5 C22 N26 SING Y N 5 5H5 C22 C16 SING N N 6 5H5 N26 C27 SING N N 7 5H5 C29 C27 SING N N 8 5H5 C15 C16 DOUB Y N 9 5H5 C15 N14 SING Y N 10 5H5 C16 N17 SING Y N 11 5H5 C27 C28 SING N N 12 5H5 N14 C13 SING N N 13 5H5 N14 C18 SING Y N 14 5H5 N17 C18 DOUB Y N 15 5H5 C13 C12 SING N N 16 5H5 C12 O11 SING N N 17 5H5 C18 C19 SING N N 18 5H5 C19 C20 DOUB Y N 19 5H5 C19 C10 SING Y N 20 5H5 O11 C10 SING N N 21 5H5 C20 C21 SING Y N 22 5H5 C10 C9 DOUB Y N 23 5H5 N1 C2 SING N N 24 5H5 C21 C8 DOUB Y N 25 5H5 C9 C8 SING Y N 26 5H5 C8 O7 SING N N 27 5H5 C2 O3 DOUB N N 28 5H5 C2 C4 SING N N 29 5H5 O7 C4 SING N N 30 5H5 C4 C6 SING N N 31 5H5 C4 H1 SING N N 32 5H5 C6 H2 SING N N 33 5H5 C6 H3 SING N N 34 5H5 C6 H4 SING N N 35 5H5 C12 H5 SING N N 36 5H5 C12 H6 SING N N 37 5H5 C15 H7 SING N N 38 5H5 C21 H8 SING N N 39 5H5 C24 H9 SING N N 40 5H5 C27 H10 SING N N 41 5H5 N1 H11 SING N N 42 5H5 N1 H12 SING N N 43 5H5 C9 H13 SING N N 44 5H5 C13 H14 SING N N 45 5H5 C13 H15 SING N N 46 5H5 C20 H16 SING N N 47 5H5 C28 H17 SING N N 48 5H5 C28 H18 SING N N 49 5H5 C28 H19 SING N N 50 5H5 C29 H20 SING N N 51 5H5 C29 H21 SING N N 52 5H5 C29 H22 SING N N 53 # # 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 5H5 SMILES ACDLabs 12.01 "C(=O)(C(C)Oc4ccc3c1n(cc(n1)c2n(C(C)C)ncn2)CCOc3c4)N" 5H5 InChI InChI 1.03 "InChI=1S/C19H22N6O3/c1-11(2)25-19(21-10-22-25)15-9-24-6-7-27-16-8-13(28-12(3)17(20)26)4-5-14(16)18(24)23-15/h4-5,8-12H,6-7H2,1-3H3,(H2,20,26)/t12-/m0/s1" 5H5 InChIKey InChI 1.03 SIKYDKLGPWRPMZ-LBPRGKRZSA-N 5H5 SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ncnc1c2cn3CCOc4cc(O[C@@H](C)C(N)=O)ccc4c3n2" 5H5 SMILES CACTVS 3.385 "CC(C)n1ncnc1c2cn3CCOc4cc(O[CH](C)C(N)=O)ccc4c3n2" 5H5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N)Oc1ccc-2c(c1)OCCn3c2nc(c3)c4ncnn4C(C)C" 5H5 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)n1c(ncn1)c2cn3c(n2)-c4ccc(cc4OCC3)OC(C)C(=O)N" # # 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 5H5 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide" 5H5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5H5 "Create component" 2015-09-24 RCSB 5H5 "Initial release" 2016-01-27 RCSB 5H5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5H5 _pdbx_chem_comp_synonyms.name GDC-0326 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##