data_B7O # _chem_comp.id B7O _chem_comp.name "~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-18 _chem_comp.pdbx_modified_date 2019-12-27 _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 430.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B7O _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 6J1U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B7O CAA C1 C 0 1 N N N -13.043 -25.143 66.203 -9.500 1.203 1.569 CAA B7O 1 B7O CBF C2 C 0 1 N N N -11.521 -25.102 66.087 -9.230 0.495 0.240 CBF B7O 2 B7O CAB C3 C 0 1 N N N -11.165 -25.564 64.699 -10.022 -0.813 0.188 CAB B7O 3 B7O CAC C4 C 0 1 N N N -10.984 -23.694 66.184 -9.662 1.399 -0.917 CAC B7O 4 B7O CBC C5 C 0 1 Y N N -10.853 -25.835 67.055 -7.758 0.196 0.121 CBC B7O 5 B7O CAN C6 C 0 1 Y N N -10.890 -25.494 68.386 -6.840 1.231 0.143 CAN B7O 6 B7O CAK C7 C 0 1 Y N N -10.191 -26.224 69.335 -5.491 0.964 0.034 CAK B7O 7 B7O CAM C8 C 0 1 Y N N -10.072 -26.904 66.691 -7.329 -1.114 -0.005 CAM B7O 8 B7O CAJ C9 C 0 1 Y N N -9.389 -27.654 67.635 -5.983 -1.395 -0.114 CAJ B7O 9 B7O CBA C10 C 0 1 Y N N -9.430 -27.314 68.975 -5.053 -0.355 -0.098 CBA B7O 10 B7O CAW C11 C 0 1 N N N -8.680 -28.008 69.911 -3.609 -0.649 -0.215 CAW B7O 11 B7O OAD O1 O 0 1 N N N -9.280 -28.475 70.838 -3.229 -1.798 -0.325 OAD B7O 12 B7O NAS N1 N 0 1 N N N -7.295 -28.041 69.839 -2.713 0.358 -0.200 NAS B7O 13 B7O CAY C12 C 0 1 Y N N -6.517 -27.455 68.869 -1.342 0.075 -0.203 CAY B7O 14 B7O CAG C13 C 0 1 Y N N -6.921 -26.352 68.121 -0.458 0.928 -0.851 CAG B7O 15 B7O CAI C14 C 0 1 Y N N -6.247 -25.706 67.133 0.894 0.650 -0.854 CAI B7O 16 B7O CAF C15 C 0 1 Y N N -5.219 -27.854 68.576 -0.864 -1.056 0.447 CAF B7O 17 B7O CAH C16 C 0 1 Y N N -4.480 -27.193 67.574 0.487 -1.334 0.444 CAH B7O 18 B7O CAZ C17 C 0 1 Y N N -4.990 -26.106 66.869 1.370 -0.485 -0.209 CAZ B7O 19 B7O NAT N2 N 0 1 N N N -4.512 -25.357 65.902 2.741 -0.768 -0.213 NAT B7O 20 B7O CAX C18 C 0 1 N N N -3.269 -25.221 65.456 3.637 0.237 -0.150 CAX B7O 21 B7O OAE O2 O 0 1 N N N -2.299 -25.861 65.775 3.258 1.392 -0.175 OAE B7O 22 B7O CBB C19 C 0 1 Y N N -3.161 -24.346 64.392 5.079 -0.065 -0.051 CBB B7O 23 B7O CAP C20 C 0 1 Y N N -1.913 -24.081 63.840 6.009 0.975 0.014 CAP B7O 24 B7O CBE C21 C 0 1 Y N N -1.851 -23.218 62.751 7.359 0.689 0.108 CBE B7O 25 B7O OAV O3 O 0 1 N N N -0.685 -22.907 62.154 8.254 1.713 0.167 OAV B7O 26 B7O CAR C22 C 0 1 N N N -0.863 -23.141 60.739 9.569 1.392 0.634 CAR B7O 27 B7O CAQ C23 C 0 1 N N N -2.159 -22.550 60.188 10.033 0.115 -0.080 CAQ B7O 28 B7O OAU O4 O 0 1 N N N -2.852 -21.806 61.166 9.111 -0.934 0.235 OAU B7O 29 B7O CBD C24 C 0 1 Y N N -2.987 -22.637 62.222 7.788 -0.636 0.139 CBD B7O 30 B7O CAO C25 C 0 1 Y N N -4.222 -22.903 62.757 6.862 -1.670 0.072 CAO B7O 31 B7O CAL C26 C 0 1 Y N N -4.302 -23.761 63.834 5.516 -1.391 -0.017 CAL B7O 32 B7O H1 H1 H 0 1 N N N -13.344 -24.811 67.208 -10.565 1.419 1.655 H1 B7O 33 B7O H2 H2 H 0 1 N N N -13.486 -24.476 65.449 -9.193 0.559 2.393 H2 B7O 34 B7O H3 H3 H 0 1 N N N -13.396 -26.171 66.036 -8.936 2.135 1.606 H3 B7O 35 B7O H4 H4 H 0 1 N N N -11.527 -26.592 64.550 -9.830 -1.317 -0.759 H4 B7O 36 B7O H5 H5 H 0 1 N N N -11.636 -24.899 63.960 -9.715 -1.457 1.012 H5 B7O 37 B7O H6 H6 H 0 1 N N N -10.073 -25.538 64.573 -11.087 -0.596 0.274 H6 B7O 38 B7O H7 H7 H 0 1 N N N -11.207 -23.284 67.180 -9.097 2.331 -0.880 H7 B7O 39 B7O H8 H8 H 0 1 N N N -9.895 -23.705 66.028 -9.469 0.895 -1.863 H8 B7O 40 B7O H9 H9 H 0 1 N N N -11.458 -23.067 65.415 -10.726 1.616 -0.831 H9 B7O 41 B7O H10 H10 H 0 1 N N N -11.475 -24.641 68.698 -7.181 2.251 0.245 H10 B7O 42 B7O H11 H11 H 0 1 N N N -10.244 -25.933 70.374 -4.776 1.773 0.051 H11 B7O 43 B7O H12 H12 H 0 1 N N N -9.988 -27.166 65.647 -8.050 -1.918 -0.016 H12 B7O 44 B7O H13 H13 H 0 1 N N N -8.818 -28.515 67.320 -5.650 -2.418 -0.211 H13 B7O 45 B7O H14 H14 H 0 1 N N N -6.817 -28.539 70.562 -3.018 1.279 -0.187 H14 B7O 46 B7O H15 H15 H 0 1 N N N -7.898 -25.958 68.357 -0.828 1.810 -1.353 H15 B7O 47 B7O H16 H16 H 0 1 N N N -6.705 -24.900 66.579 1.581 1.313 -1.358 H16 B7O 48 B7O H17 H17 H 0 1 N N N -4.774 -28.675 69.119 -1.551 -1.716 0.955 H17 B7O 49 B7O H18 H18 H 0 1 N N N -3.484 -27.542 67.345 0.858 -2.214 0.950 H18 B7O 50 B7O H19 H19 H 0 1 N N N -5.193 -24.800 65.426 3.046 -1.688 -0.261 H19 B7O 51 B7O H20 H20 H 0 1 N N N -1.019 -24.532 64.244 5.675 2.001 -0.009 H20 B7O 52 B7O H21 H21 H 0 1 N N N -0.872 -24.227 60.563 10.251 2.210 0.403 H21 B7O 53 B7O H22 H22 H 0 1 N N N -0.017 -22.689 60.201 9.546 1.225 1.710 H22 B7O 54 B7O H23 H23 H 0 1 N N N -1.918 -21.889 59.342 10.049 0.280 -1.157 H23 B7O 55 B7O H24 H24 H 0 1 N N N -2.805 -23.370 59.840 11.031 -0.157 0.265 H24 B7O 56 B7O H25 H25 H 0 1 N N N -5.112 -22.451 62.344 7.199 -2.696 0.094 H25 B7O 57 B7O H26 H26 H 0 1 N N N -5.270 -23.987 64.257 4.800 -2.198 -0.068 H26 B7O 58 # # 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 B7O CAQ CAR SING N N 1 B7O CAQ OAU SING N N 2 B7O CAR OAV SING N N 3 B7O OAU CBD SING N N 4 B7O OAV CBE SING N N 5 B7O CBD CBE DOUB Y N 6 B7O CBD CAO SING Y N 7 B7O CBE CAP SING Y N 8 B7O CAO CAL DOUB Y N 9 B7O CAL CBB SING Y N 10 B7O CAP CBB DOUB Y N 11 B7O CBB CAX SING N N 12 B7O CAB CBF SING N N 13 B7O CAX OAE DOUB N N 14 B7O CAX NAT SING N N 15 B7O NAT CAZ SING N N 16 B7O CBF CAC SING N N 17 B7O CBF CAA SING N N 18 B7O CBF CBC SING N N 19 B7O CAM CBC DOUB Y N 20 B7O CAM CAJ SING Y N 21 B7O CAZ CAI DOUB Y N 22 B7O CAZ CAH SING Y N 23 B7O CBC CAN SING Y N 24 B7O CAI CAG SING Y N 25 B7O CAH CAF DOUB Y N 26 B7O CAJ CBA DOUB Y N 27 B7O CAG CAY DOUB Y N 28 B7O CAN CAK DOUB Y N 29 B7O CAF CAY SING Y N 30 B7O CAY NAS SING N N 31 B7O CBA CAK SING Y N 32 B7O CBA CAW SING N N 33 B7O NAS CAW SING N N 34 B7O CAW OAD DOUB N N 35 B7O CAA H1 SING N N 36 B7O CAA H2 SING N N 37 B7O CAA H3 SING N N 38 B7O CAB H4 SING N N 39 B7O CAB H5 SING N N 40 B7O CAB H6 SING N N 41 B7O CAC H7 SING N N 42 B7O CAC H8 SING N N 43 B7O CAC H9 SING N N 44 B7O CAN H10 SING N N 45 B7O CAK H11 SING N N 46 B7O CAM H12 SING N N 47 B7O CAJ H13 SING N N 48 B7O NAS H14 SING N N 49 B7O CAG H15 SING N N 50 B7O CAI H16 SING N N 51 B7O CAF H17 SING N N 52 B7O CAH H18 SING N N 53 B7O NAT H19 SING N N 54 B7O CAP H20 SING N N 55 B7O CAR H21 SING N N 56 B7O CAR H22 SING N N 57 B7O CAQ H23 SING N N 58 B7O CAQ H24 SING N N 59 B7O CAO H25 SING N N 60 B7O CAL H26 SING N N 61 # # 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 B7O InChI InChI 1.03 "InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30)" B7O InChIKey InChI 1.03 DRELUPFLXXDYEO-UHFFFAOYSA-N B7O SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2" B7O SMILES CACTVS 3.385 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2" B7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4" B7O SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccc4c(c3)OCCO4" # _pdbx_chem_comp_identifier.comp_id B7O _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 "~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-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 B7O "Create component" 2019-01-18 PDBJ B7O "Modify model coordinates code" 2019-06-20 PDBJ B7O "Modify coordinates" 2019-10-01 PDBJ B7O "Initial release" 2020-01-01 RCSB ##