data_EFL # _chem_comp.id EFL _chem_comp.name "5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-05 _chem_comp.pdbx_modified_date 2018-12-28 _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 441.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFL _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 5Z1R _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 EFL CAZ C1 C 0 1 N N N 10.769 -11.639 -6.390 2.098 -2.987 -3.013 CAZ EFL 1 EFL OAY O1 O 0 1 N N N 10.304 -10.878 -5.243 1.859 -2.637 -1.648 OAY EFL 2 EFL CAW C2 C 0 1 Y N N 9.994 -9.568 -5.423 2.238 -1.393 -1.255 CAW EFL 3 EFL CAV C3 C 0 1 Y N N 10.194 -8.845 -6.633 2.727 -0.488 -2.187 CAV EFL 4 EFL CAU C4 C 0 1 Y N N 9.795 -7.515 -6.654 3.112 0.776 -1.785 CAU EFL 5 EFL CAT C5 C 0 1 Y N N 9.254 -6.921 -5.529 3.010 1.141 -0.454 CAT EFL 6 EFL BR BR1 BR 0 0 N N N 8.791 -5.123 -5.619 3.539 2.872 0.093 BR EFL 7 EFL CAS C6 C 0 1 Y N N 9.048 -7.598 -4.371 2.523 0.241 0.476 CAS EFL 8 EFL CAR C7 C 0 1 Y N N 9.379 -8.942 -4.318 2.132 -1.023 0.078 CAR EFL 9 EFL SAO S1 S 0 1 N N N 9.107 -9.835 -2.834 1.505 -2.166 1.263 SAO EFL 10 EFL OAP O2 O 0 1 N N N 8.474 -8.897 -1.876 2.223 -3.377 1.071 OAP EFL 11 EFL OAQ O3 O 0 1 N N N 8.421 -11.156 -3.066 1.463 -1.475 2.504 OAQ EFL 12 EFL NAN N1 N 0 1 N N N 10.665 -10.227 -2.325 -0.068 -2.485 0.851 NAN EFL 13 EFL CAB C8 C 0 1 Y N N 11.590 -9.288 -2.065 -1.018 -1.459 0.874 CAB EFL 14 EFL CAC C9 C 0 1 Y N N 11.346 -8.228 -1.206 -1.903 -1.310 -0.187 CAC EFL 15 EFL CAD C10 C 0 1 Y N N 12.344 -7.292 -0.931 -2.842 -0.295 -0.162 CAD EFL 16 EFL OAG O4 O 0 1 N N N 12.134 -6.207 -0.114 -3.716 -0.134 -1.191 OAG EFL 17 EFL CAH C11 C 0 1 N N N 13.110 -5.891 0.866 -5.016 0.359 -0.860 CAH EFL 18 EFL CAL C12 C 0 1 N N N 12.863 -4.620 1.475 -5.738 0.791 -2.138 CAL EFL 19 EFL CAM C13 C 0 1 N N N 13.471 -7.120 1.678 -5.819 -0.746 -0.171 CAM EFL 20 EFL CAI C14 C 0 1 N N N 14.357 -5.702 0.042 -4.889 1.540 0.068 CAI EFL 21 EFL OAK O5 O 0 1 N N N 15.326 -4.907 0.267 -5.713 2.430 0.037 OAK EFL 22 EFL NAJ N2 N 0 1 N N N 14.562 -6.448 -1.112 -3.855 1.602 0.935 NAJ EFL 23 EFL CAE C15 C 0 1 Y N N 13.599 -7.413 -1.496 -2.897 0.575 0.926 CAE EFL 24 EFL CAF C16 C 0 1 Y N N 13.878 -8.509 -2.330 -2.015 0.423 1.983 CAF EFL 25 EFL CAA C17 C 0 1 Y N N 12.862 -9.442 -2.626 -1.080 -0.595 1.959 CAA EFL 26 EFL H1 H1 H 0 1 N N N 10.977 -12.675 -6.084 1.829 -4.031 -3.172 H1 EFL 27 EFL H2 H2 H 0 1 N N N 9.994 -11.636 -7.170 1.493 -2.353 -3.662 H2 EFL 28 EFL H3 H3 H 0 1 N N N 11.688 -11.182 -6.785 3.153 -2.844 -3.245 H3 EFL 29 EFL H4 H4 H 0 1 N N N 10.638 -9.312 -7.500 2.807 -0.773 -3.226 H4 EFL 30 EFL H5 H5 H 0 1 N N N 9.909 -6.938 -7.560 3.493 1.480 -2.510 H5 EFL 31 EFL H6 H6 H 0 1 N N N 8.634 -7.099 -3.508 2.445 0.528 1.515 H6 EFL 32 EFL H7 H7 H 0 1 N N N 10.559 -10.755 -1.482 -0.329 -3.384 0.595 H7 EFL 33 EFL H8 H8 H 0 1 N N N 10.375 -8.125 -0.745 -1.857 -1.985 -1.029 H8 EFL 34 EFL H9 H9 H 0 1 N N N 13.640 -4.415 2.226 -5.833 -0.064 -2.809 H9 EFL 35 EFL H10 H10 H 0 1 N N N 12.881 -3.835 0.705 -6.729 1.166 -1.886 H10 EFL 36 EFL H11 H11 H 0 1 N N N 11.877 -4.633 1.962 -5.166 1.577 -2.631 H11 EFL 37 EFL H12 H12 H 0 1 N N N 14.228 -6.854 2.431 -5.305 -1.055 0.739 H12 EFL 38 EFL H13 H13 H 0 1 N N N 12.572 -7.503 2.182 -6.811 -0.371 0.082 H13 EFL 39 EFL H14 H14 H 0 1 N N N 13.875 -7.895 1.010 -5.914 -1.600 -0.842 H14 EFL 40 EFL H15 H15 H 0 1 N N N 15.382 -6.305 -1.666 -3.776 2.345 1.554 H15 EFL 41 EFL H16 H16 H 0 1 N N N 14.868 -8.637 -2.743 -2.059 1.097 2.826 H16 EFL 42 EFL H17 H17 H 0 1 N N N 13.066 -10.273 -3.284 -0.393 -0.715 2.784 H17 EFL 43 # 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 EFL CAU CAV DOUB Y N 1 EFL CAU CAT SING Y N 2 EFL CAV CAW SING Y N 3 EFL CAZ OAY SING N N 4 EFL BR CAT SING N N 5 EFL CAT CAS DOUB Y N 6 EFL CAW OAY SING N N 7 EFL CAW CAR DOUB Y N 8 EFL CAS CAR SING Y N 9 EFL CAR SAO SING N N 10 EFL OAQ SAO DOUB N N 11 EFL SAO NAN SING N N 12 EFL SAO OAP DOUB N N 13 EFL CAA CAF DOUB Y N 14 EFL CAA CAB SING Y N 15 EFL CAF CAE SING Y N 16 EFL NAN CAB SING N N 17 EFL CAB CAC DOUB Y N 18 EFL CAE NAJ SING N N 19 EFL CAE CAD DOUB Y N 20 EFL CAC CAD SING Y N 21 EFL NAJ CAI SING N N 22 EFL CAD OAG SING N N 23 EFL OAG CAH SING N N 24 EFL CAI OAK DOUB N N 25 EFL CAI CAH SING N N 26 EFL CAH CAL SING N N 27 EFL CAH CAM SING N N 28 EFL CAZ H1 SING N N 29 EFL CAZ H2 SING N N 30 EFL CAZ H3 SING N N 31 EFL CAV H4 SING N N 32 EFL CAU H5 SING N N 33 EFL CAS H6 SING N N 34 EFL NAN H7 SING N N 35 EFL CAC H8 SING N N 36 EFL CAL H9 SING N N 37 EFL CAL H10 SING N N 38 EFL CAL H11 SING N N 39 EFL CAM H12 SING N N 40 EFL CAM H13 SING N N 41 EFL CAM H14 SING N N 42 EFL NAJ H15 SING N N 43 EFL CAF H16 SING N N 44 EFL CAA H17 SING N N 45 # 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 EFL SMILES ACDLabs 12.01 "COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3)(=O)=O" EFL InChI InChI 1.03 "InChI=1S/C17H17BrN2O5S/c1-17(2)16(21)19-12-6-5-11(9-14(12)25-17)20-26(22,23)15-8-10(18)4-7-13(15)24-3/h4-9,20H,1-3H3,(H,19,21)" EFL InChIKey InChI 1.03 DZFJGVOWLQYSOW-UHFFFAOYSA-N EFL SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2" EFL SMILES CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2ccc3NC(=O)C(C)(C)Oc3c2" EFL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C" EFL SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)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 EFL "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide" EFL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-~{N}-(2,2-dimethyl-3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)-2-methoxy-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EFL "Create component" 2018-01-05 PDBJ EFL "Initial release" 2019-01-02 RCSB #