data_76Z # _chem_comp.id 76Z _chem_comp.name "10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2017-01-06 _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 311.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 76Z _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 5T8O _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 76Z C4 C1 C 0 1 N N N 42.247 19.424 2.041 -3.160 0.123 -0.076 C4 76Z 1 76Z C14 C2 C 0 1 Y N N 42.980 17.149 -0.643 0.496 0.740 -0.221 C14 76Z 2 76Z C5 C3 C 0 1 Y N N 42.572 18.326 1.452 -1.903 0.790 -0.229 C5 76Z 3 76Z C6 C4 C 0 1 Y N N 42.912 17.184 2.162 -1.868 2.152 -0.538 C6 76Z 4 76Z C11 C5 C 0 1 Y N N 43.106 16.925 -4.205 3.851 -0.136 0.767 C11 76Z 5 76Z C7 C6 C 0 1 Y N N 43.277 16.023 1.481 -0.661 2.803 -0.703 C7 76Z 6 76Z C8 C7 C 0 1 Y N N 43.316 15.995 0.083 0.525 2.107 -0.563 C8 76Z 7 76Z C9 C8 C 0 1 N N N 44.560 14.796 -1.619 2.556 3.096 0.292 C9 76Z 8 76Z C10 C9 C 0 1 N N N 43.678 14.956 -2.845 2.622 2.009 1.367 C10 76Z 9 76Z C12 C10 C 0 1 Y N N 42.708 18.228 -3.991 3.499 -1.251 0.056 C12 76Z 10 76Z C13 C11 C 0 1 Y N N 42.968 17.250 -2.044 1.799 0.079 0.010 C13 76Z 11 76Z N1 N1 N 0 1 Y N N 42.634 18.397 -2.671 2.232 -1.080 -0.388 N1 76Z 12 76Z N2 N2 N 0 1 N N N 42.134 20.512 -4.540 3.877 -3.467 -0.904 N2 76Z 13 76Z C3 C12 C 0 1 N N N 41.983 20.430 2.608 -4.191 -0.425 0.050 C3 76Z 14 76Z O2 O1 O 0 1 N N N 42.404 19.006 -6.173 5.477 -2.468 0.269 O2 76Z 15 76Z C16 C13 C 0 1 N N N 42.404 19.284 -4.985 4.349 -2.430 -0.184 C16 76Z 16 76Z N N3 N 0 1 Y N N 43.264 16.346 -3.004 2.787 0.695 0.747 N 76Z 17 76Z O1 O2 O 0 1 N N N 43.681 14.811 -0.504 1.726 2.685 -0.794 O1 76Z 18 76Z C15 C14 C 0 1 Y N N 42.617 18.302 0.068 -0.711 0.081 -0.070 C15 76Z 19 76Z C1 C15 C 0 1 N N N 41.697 21.718 3.269 -5.483 -1.112 0.208 C1 76Z 20 76Z O O3 O 0 1 N N N 42.279 21.712 4.576 -6.226 -1.015 -1.009 O 76Z 21 76Z C2 C16 C 0 1 N N N 40.195 21.923 3.396 -5.241 -2.585 0.541 C2 76Z 22 76Z C C17 C 0 1 N N N 42.336 22.853 2.482 -6.274 -0.456 1.342 C 76Z 23 76Z H1 H1 H 0 1 N N N 42.894 17.194 3.242 -2.792 2.700 -0.648 H1 76Z 24 76Z H2 H2 H 0 1 N N N 43.262 16.455 -5.165 4.799 0.045 1.251 H2 76Z 25 76Z H3 H3 H 0 1 N N N 43.533 15.135 2.040 -0.645 3.856 -0.942 H3 76Z 26 76Z H4 H4 H 0 1 N N N 45.107 13.843 -1.663 2.149 4.008 0.728 H4 76Z 27 76Z H5 H5 H 0 1 N N N 45.277 15.627 -1.552 3.561 3.294 -0.080 H5 76Z 28 76Z H6 H6 H 0 1 N N N 42.785 14.324 -2.732 3.467 2.205 2.028 H6 76Z 29 76Z H7 H7 H 0 1 N N N 44.239 14.642 -3.737 1.700 2.018 1.948 H7 76Z 30 76Z H8 H8 H 0 1 N N N 41.922 21.243 -5.188 4.437 -4.243 -1.062 H8 76Z 31 76Z H9 H9 H 0 1 N N N 42.144 20.701 -3.558 2.977 -3.436 -1.265 H9 76Z 32 76Z H10 H10 H 0 1 N N N 42.365 19.198 -0.480 -0.731 -0.972 0.168 H10 76Z 33 76Z H11 H11 H 0 1 N N N 41.897 21.011 5.090 -6.417 -0.107 -1.282 H11 76Z 34 76Z H12 H12 H 0 1 N N N 39.758 21.091 3.968 -4.674 -2.659 1.470 H12 76Z 35 76Z H13 H13 H 0 1 N N N 39.997 22.871 3.919 -6.198 -3.093 0.658 H13 76Z 36 76Z H14 H14 H 0 1 N N N 39.744 21.956 2.393 -4.677 -3.052 -0.266 H14 76Z 37 76Z H15 H15 H 0 1 N N N 42.120 23.811 2.978 -6.447 0.594 1.104 H15 76Z 38 76Z H16 H16 H 0 1 N N N 43.424 22.700 2.437 -7.231 -0.964 1.459 H16 76Z 39 76Z H17 H17 H 0 1 N N N 41.925 22.868 1.462 -5.708 -0.530 2.270 H17 76Z 40 # 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 76Z O2 C16 DOUB N N 1 76Z C16 N2 SING N N 2 76Z C16 C12 SING N N 3 76Z C11 C12 DOUB Y N 4 76Z C11 N SING Y N 5 76Z C12 N1 SING Y N 6 76Z N C10 SING N N 7 76Z N C13 SING Y N 8 76Z C10 C9 SING N N 9 76Z N1 C13 DOUB Y N 10 76Z C13 C14 SING N N 11 76Z C9 O1 SING N N 12 76Z C14 C15 DOUB Y N 13 76Z C14 C8 SING Y N 14 76Z O1 C8 SING N N 15 76Z C15 C5 SING Y N 16 76Z C8 C7 DOUB Y N 17 76Z C5 C4 SING N N 18 76Z C5 C6 DOUB Y N 19 76Z C7 C6 SING Y N 20 76Z C4 C3 TRIP N N 21 76Z C C1 SING N N 22 76Z C3 C1 SING N N 23 76Z C1 C2 SING N N 24 76Z C1 O SING N N 25 76Z C6 H1 SING N N 26 76Z C11 H2 SING N N 27 76Z C7 H3 SING N N 28 76Z C9 H4 SING N N 29 76Z C9 H5 SING N N 30 76Z C10 H6 SING N N 31 76Z C10 H7 SING N N 32 76Z N2 H8 SING N N 33 76Z N2 H9 SING N N 34 76Z C15 H10 SING N N 35 76Z O H11 SING N N 36 76Z C2 H12 SING N N 37 76Z C2 H13 SING N N 38 76Z C2 H14 SING N N 39 76Z C H15 SING N N 40 76Z C H16 SING N N 41 76Z C H17 SING N N 42 # 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 76Z InChI InChI 1.03 "InChI=1S/C17H17N3O3/c1-17(2,22)6-5-11-3-4-14-12(9-11)16-19-13(15(18)21)10-20(16)7-8-23-14/h3-4,9-10,22H,7-8H2,1-2H3,(H2,18,21)" 76Z InChIKey InChI 1.03 CMHKURIYUXPNNR-UHFFFAOYSA-N 76Z SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O" 76Z SMILES CACTVS 3.385 "CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O" 76Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O" 76Z SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C#Cc1ccc2c(c1)-c3nc(cn3CCO2)C(=O)N)O" # 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 76Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-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 76Z "Create component" 2016-09-08 EBI 76Z "Initial release" 2017-01-11 RCSB #