data_BWY # _chem_comp.id BWY _chem_comp.name "10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H34 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-01 _chem_comp.pdbx_modified_date 2017-11-10 _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 482.641 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWY _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 6AUD _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 BWY C7 C1 C 0 1 Y N N 23.131 -7.337 19.126 6.472 -2.518 1.166 C7 BWY 1 BWY N8 N1 N 0 1 Y N N 22.802 -6.331 18.363 6.091 -2.824 -0.047 N8 BWY 2 BWY C9 C2 C 0 1 Y N N 19.681 -7.200 20.076 3.719 -0.216 0.896 C9 BWY 3 BWY C2 C3 C 0 1 N N N 20.675 -5.019 17.892 4.225 -1.991 -1.599 C2 BWY 4 BWY C10 C4 C 0 1 Y N N 19.414 -8.211 20.938 3.507 0.559 2.000 C10 BWY 5 BWY C1 C5 C 0 1 N N N 21.586 -4.376 16.845 5.154 -1.636 -2.762 C1 BWY 6 BWY C12 C6 C 0 1 Y N N 17.571 -7.035 20.621 2.032 1.054 0.445 C12 BWY 7 BWY C14 C7 C 0 1 Y N N 16.171 -6.510 20.676 0.893 1.766 -0.172 C14 BWY 8 BWY C15 C8 C 0 1 Y N N 15.916 -5.225 20.206 -0.099 1.111 -0.886 C15 BWY 9 BWY C16 C9 C 0 1 Y N N 14.637 -4.696 20.230 -1.156 1.836 -1.403 C16 BWY 10 BWY C17 C10 C 0 1 Y N N 13.590 -5.448 20.727 -1.225 3.205 -1.208 C17 BWY 11 BWY C18 C11 C 0 1 Y N N 13.811 -6.725 21.195 -0.233 3.869 -0.510 C18 BWY 12 BWY C19 C12 C 0 1 Y N N 15.081 -7.266 21.167 0.840 3.162 -0.002 C19 BWY 13 BWY C21 C13 C 0 1 N N N 16.148 -8.622 22.751 2.028 3.752 2.019 C21 BWY 14 BWY C22 C14 C 0 1 N N N 17.492 -9.082 22.221 1.778 2.345 2.567 C22 BWY 15 BWY C25 C15 C 0 1 N N N 13.070 -3.258 18.351 -3.622 0.565 -1.034 C25 BWY 16 BWY C26 C16 C 0 1 N N N 11.669 -3.260 18.964 -4.741 -0.276 -1.654 C26 BWY 17 BWY C27 C17 C 0 1 N N N 10.660 -3.545 17.850 -5.719 -0.704 -0.558 C27 BWY 18 BWY C29 C18 C 0 1 N N N 12.074 -2.339 16.259 -3.956 -0.679 1.104 C29 BWY 19 BWY C3 C19 C 0 1 N N N 20.264 -3.939 18.893 3.612 -3.372 -1.840 C3 BWY 20 BWY C30 C20 C 0 1 N N N 13.110 -2.091 17.361 -2.925 -0.251 0.057 C30 BWY 21 BWY C31 C21 C 0 1 N N N 9.697 -2.693 15.755 -5.936 -2.027 1.458 C31 BWY 22 BWY C32 C22 C 0 1 N N N 10.286 -3.419 14.540 -7.011 -2.855 0.752 C32 BWY 23 BWY C33 C23 C 0 1 N N N 8.509 -3.515 16.268 -6.597 -0.876 2.220 C33 BWY 24 BWY C34 C24 C 0 1 N N N 9.178 -1.322 15.316 -5.170 -2.915 2.440 C34 BWY 25 BWY C5 C25 C 0 1 Y N N 21.019 -6.988 19.482 4.777 -1.237 0.742 C5 BWY 26 BWY N11 N2 N 0 1 Y N N 18.114 -8.134 21.296 2.442 1.350 1.725 N11 BWY 27 BWY N13 N3 N 0 1 Y N N 18.535 -6.507 19.910 2.790 0.110 -0.030 N13 BWY 28 BWY N28 N4 N 0 1 N N N 10.717 -2.503 16.812 -5.004 -1.482 0.461 N28 BWY 29 BWY N4 N5 N 0 1 Y N N 21.437 -6.073 18.568 4.990 -2.007 -0.350 N4 BWY 30 BWY N6 N6 N 0 1 Y N N 22.060 -7.732 19.800 5.681 -1.561 1.645 N6 BWY 31 BWY O20 O1 O 0 1 N N N 15.288 -8.505 21.634 1.886 3.775 0.599 O20 BWY 32 BWY O24 O2 O 0 1 N N N 15.581 -2.715 19.038 -1.766 -0.156 -2.784 O24 BWY 33 BWY S23 S1 S 0 1 N N S 14.340 -3.058 19.638 -2.420 1.015 -2.316 S23 BWY 34 BWY H1 H1 H 0 1 N N N 24.115 -7.776 19.197 7.295 -2.974 1.697 H1 BWY 35 BWY H2 H2 H 0 1 N N N 19.782 -5.436 17.404 3.430 -1.248 -1.530 H2 BWY 36 BWY H3 H3 H 0 1 N N N 20.121 -8.952 21.281 4.078 0.544 2.917 H3 BWY 37 BWY H4 H4 H 0 1 N N N 21.038 -3.579 16.321 4.585 -1.624 -3.692 H4 BWY 38 BWY H5 H5 H 0 1 N N N 22.470 -3.948 17.341 5.590 -0.652 -2.591 H5 BWY 39 BWY H6 H6 H 0 1 N N N 21.906 -5.139 16.120 5.949 -2.379 -2.832 H6 BWY 40 BWY H7 H7 H 0 1 N N N 16.729 -4.631 19.816 -0.047 0.043 -1.037 H7 BWY 41 BWY H8 H8 H 0 1 N N N 12.593 -5.033 20.749 -2.062 3.760 -1.605 H8 BWY 42 BWY H9 H9 H 0 1 N N N 12.988 -7.305 21.585 -0.296 4.937 -0.362 H9 BWY 43 BWY H10 H10 H 0 1 N N N 16.252 -7.649 23.253 1.310 4.442 2.463 H10 BWY 44 BWY H11 H11 H 0 1 N N N 15.748 -9.360 23.462 3.038 4.067 2.283 H11 BWY 45 BWY H12 H12 H 0 1 N N N 17.350 -10.038 21.695 2.171 2.278 3.582 H12 BWY 46 BWY H13 H13 H 0 1 N N N 18.170 -9.230 23.075 0.707 2.147 2.580 H13 BWY 47 BWY H14 H14 H 0 1 N N N 13.271 -4.210 17.838 -4.046 1.470 -0.599 H14 BWY 48 BWY H15 H15 H 0 1 N N N 11.459 -2.279 19.415 -5.269 0.315 -2.403 H15 BWY 49 BWY H16 H16 H 0 1 N N N 11.602 -4.041 19.736 -4.312 -1.161 -2.125 H16 BWY 50 BWY H17 H17 H 0 1 N N N 9.647 -3.571 18.279 -6.158 0.181 -0.097 H17 BWY 51 BWY H18 H18 H 0 1 N N N 10.891 -4.520 17.395 -6.509 -1.316 -0.994 H18 BWY 52 BWY H19 H19 H 0 1 N N N 12.348 -3.253 15.711 -3.465 -1.273 1.875 H19 BWY 53 BWY H20 H20 H 0 1 N N N 12.076 -1.483 15.569 -4.403 0.206 1.557 H20 BWY 54 BWY H21 H21 H 0 1 N N N 19.607 -4.378 19.658 2.951 -3.625 -1.011 H21 BWY 55 BWY H22 H22 H 0 1 N N N 21.162 -3.525 19.375 3.043 -3.361 -2.769 H22 BWY 56 BWY H23 H23 H 0 1 N N N 19.728 -3.136 18.366 4.407 -4.115 -1.910 H23 BWY 57 BWY H24 H24 H 0 1 N N N 14.113 -2.019 16.915 -2.468 -1.136 -0.386 H24 BWY 58 BWY H25 H25 H 0 1 N N N 12.874 -1.153 17.886 -2.156 0.358 0.532 H25 BWY 59 BWY H26 H26 H 0 1 N N N 10.661 -4.406 14.848 -7.556 -2.222 0.052 H26 BWY 60 BWY H27 H27 H 0 1 N N N 9.506 -3.546 13.775 -6.540 -3.675 0.209 H27 BWY 61 BWY H28 H28 H 0 1 N N N 11.114 -2.826 14.124 -7.702 -3.259 1.492 H28 BWY 62 BWY H29 H29 H 0 1 N N N 8.067 -3.015 17.142 -7.142 -0.243 1.520 H29 BWY 63 BWY H30 H30 H 0 1 N N N 7.753 -3.602 15.474 -7.288 -1.280 2.959 H30 BWY 64 BWY H31 H31 H 0 1 N N N 8.855 -4.519 16.556 -5.831 -0.286 2.723 H31 BWY 65 BWY H32 H32 H 0 1 N N N 8.754 -0.795 16.183 -5.862 -3.319 3.180 H32 BWY 66 BWY H33 H33 H 0 1 N N N 10.008 -0.732 14.899 -4.699 -3.735 1.898 H33 BWY 67 BWY H34 H34 H 0 1 N N N 8.400 -1.453 14.550 -4.404 -2.325 2.944 H34 BWY 68 # 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 BWY C32 C31 SING N N 1 BWY C34 C31 SING N N 2 BWY C31 C33 SING N N 3 BWY C31 N28 SING N N 4 BWY C29 N28 SING N N 5 BWY C29 C30 SING N N 6 BWY N28 C27 SING N N 7 BWY C1 C2 SING N N 8 BWY C30 C25 SING N N 9 BWY C27 C26 SING N N 10 BWY C2 N4 SING N N 11 BWY C2 C3 SING N N 12 BWY C25 C26 SING N N 13 BWY C25 S23 SING N N 14 BWY N8 N4 SING Y N 15 BWY N8 C7 DOUB Y N 16 BWY N4 C5 SING Y N 17 BWY O24 S23 DOUB N N 18 BWY C7 N6 SING Y N 19 BWY C5 N6 DOUB Y N 20 BWY C5 C9 SING N N 21 BWY S23 C16 SING N N 22 BWY N13 C9 SING Y N 23 BWY N13 C12 DOUB Y N 24 BWY C9 C10 DOUB Y N 25 BWY C15 C16 DOUB Y N 26 BWY C15 C14 SING Y N 27 BWY C16 C17 SING Y N 28 BWY C12 C14 SING N N 29 BWY C12 N11 SING Y N 30 BWY C14 C19 DOUB Y N 31 BWY C17 C18 DOUB Y N 32 BWY C10 N11 SING Y N 33 BWY C19 C18 SING Y N 34 BWY C19 O20 SING N N 35 BWY N11 C22 SING N N 36 BWY O20 C21 SING N N 37 BWY C22 C21 SING N N 38 BWY C7 H1 SING N N 39 BWY C2 H2 SING N N 40 BWY C10 H3 SING N N 41 BWY C1 H4 SING N N 42 BWY C1 H5 SING N N 43 BWY C1 H6 SING N N 44 BWY C15 H7 SING N N 45 BWY C17 H8 SING N N 46 BWY C18 H9 SING N N 47 BWY C21 H10 SING N N 48 BWY C21 H11 SING N N 49 BWY C22 H12 SING N N 50 BWY C22 H13 SING N N 51 BWY C25 H14 SING N N 52 BWY C26 H15 SING N N 53 BWY C26 H16 SING N N 54 BWY C27 H17 SING N N 55 BWY C27 H18 SING N N 56 BWY C29 H19 SING N N 57 BWY C29 H20 SING N N 58 BWY C3 H21 SING N N 59 BWY C3 H22 SING N N 60 BWY C3 H23 SING N N 61 BWY C30 H24 SING N N 62 BWY C30 H25 SING N N 63 BWY C32 H26 SING N N 64 BWY C32 H27 SING N N 65 BWY C32 H28 SING N N 66 BWY C33 H29 SING N N 67 BWY C33 H30 SING N N 68 BWY C33 H31 SING N N 69 BWY C34 H32 SING N N 70 BWY C34 H33 SING N N 71 BWY C34 H34 SING N N 72 # 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 BWY SMILES ACDLabs 12.01 "c5nc(c4cn3c(c1c(ccc(c1)S(C2CCN(CC2)C(C)(C)C)=O)OCC3)n4)n(n5)C(C)C" BWY InChI InChI 1.03 "InChI=1S/C25H34N6O2S/c1-17(2)31-24(26-16-27-31)21-15-29-12-13-33-22-7-6-19(14-20(22)23(29)28-21)34(32)18-8-10-30(11-9-18)25(3,4)5/h6-7,14-18H,8-13H2,1-5H3/t34-/m0/s1" BWY InChIKey InChI 1.03 HUAOHTKULCUTBL-UMSFTDKQSA-N BWY SMILES_CANONICAL CACTVS 3.385 "CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S@@](=O)C5CCN(CC5)C(C)(C)C" BWY SMILES CACTVS 3.385 "CC(C)n1ncnc1c2cn3CCOc4ccc(cc4c3n2)[S](=O)C5CCN(CC5)C(C)(C)C" BWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)C" BWY SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)n1c(ncn1)c2cn3c(n2)-c4cc(ccc4OCC3)S(=O)C5CCN(CC5)C(C)(C)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 BWY "SYSTEMATIC NAME" ACDLabs 12.01 "10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine" BWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "10-(1-~{tert}-butylpiperidin-4-yl)sulfinyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BWY "Create component" 2017-09-01 RCSB BWY "Initial release" 2017-11-15 RCSB #