data_EFN # _chem_comp.id EFN _chem_comp.name "5-bromo-N-(6-hydroxy-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 O6 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 457.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFN _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 5Z1T _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 EFN CAZ C1 C 0 1 N N N -10.751 11.646 -6.351 -3.109 -2.299 3.063 CAZ EFN 1 EFN OAY O1 O 0 1 N N N -10.183 10.940 -5.231 -2.627 -2.207 1.721 OAY EFN 2 EFN CAT C2 C 0 1 Y N N -9.900 9.623 -5.434 -2.549 -0.964 1.177 CAT EFN 3 EFN CAU C3 C 0 1 Y N N -10.052 8.940 -6.635 -2.923 0.145 1.923 CAU EFN 4 EFN CAV C4 C 0 1 Y N N -9.697 7.593 -6.699 -2.843 1.408 1.368 CAV EFN 5 EFN CAW C5 C 0 1 Y N N -9.181 6.962 -5.571 -2.390 1.567 0.071 CAW EFN 6 EFN BR BR1 BR 0 0 N N N -8.682 5.146 -5.644 -2.282 3.297 -0.685 BR EFN 7 EFN CAX C6 C 0 1 Y N N -8.995 7.638 -4.408 -2.016 0.463 -0.674 CAX EFN 8 EFN CAS C7 C 0 1 Y N N -9.307 9.007 -4.329 -2.090 -0.801 -0.122 CAS EFN 9 EFN SAP S1 S 0 1 N N N -9.052 9.834 -2.819 -1.607 -2.206 -1.068 SAP EFN 10 EFN OAQ O2 O 0 1 N N N -8.442 8.877 -1.908 -2.664 -3.149 -0.955 OAQ EFN 11 EFN OAR O3 O 0 1 N N N -8.283 11.098 -3.056 -1.139 -1.709 -2.315 OAR EFN 12 EFN NAO N1 N 0 1 N N N -10.591 10.225 -2.321 -0.296 -2.880 -0.312 NAO EFN 13 EFN CAC C8 C 0 1 Y N N -11.475 9.227 -2.053 0.922 -2.189 -0.273 CAC EFN 14 EFN CAD C9 C 0 1 Y N N -11.229 8.187 -1.146 0.931 -0.802 -0.223 CAD EFN 15 EFN CAE C10 C 0 1 Y N N -12.227 7.290 -0.917 2.135 -0.121 -0.184 CAE EFN 16 EFN OAG O4 O 0 1 N N N -11.969 6.229 -0.048 2.160 1.239 -0.134 OAG EFN 17 EFN CAH C11 C 0 1 N N N -13.084 5.881 0.805 3.235 1.837 0.595 CAH EFN 18 EFN CAL C12 C 0 1 N N N -13.267 7.007 1.791 3.001 1.649 2.095 CAL EFN 19 EFN CAM C13 C 0 1 N N N -12.632 4.599 1.503 3.301 3.331 0.272 CAM EFN 20 EFN CAI C14 C 0 1 N N N -14.290 5.655 -0.007 4.536 1.182 0.205 CAI EFN 21 EFN OAK O5 O 0 1 N N N -15.132 4.804 0.267 5.567 1.821 0.217 OAK EFN 22 EFN NAJ N2 N 0 1 N N N -14.460 6.364 -1.157 4.549 -0.120 -0.157 NAJ EFN 23 EFN CAF C15 C 0 1 Y N N -13.467 7.328 -1.487 3.336 -0.827 -0.196 CAF EFN 24 EFN CAA C16 C 0 1 Y N N -13.760 8.341 -2.409 3.328 -2.212 -0.245 CAA EFN 25 EFN CAB C17 C 0 1 Y N N -12.733 9.269 -2.665 2.123 -2.894 -0.278 CAB EFN 26 EFN OAN O6 O 0 1 N N N -12.948 10.319 -3.568 2.112 -4.254 -0.327 OAN EFN 27 EFN H1 H1 H 0 1 N N N -10.935 12.693 -6.070 -3.121 -3.344 3.374 H1 EFN 28 EFN H2 H2 H 0 1 N N N -10.051 11.612 -7.199 -2.454 -1.731 3.724 H2 EFN 29 EFN H3 H3 H 0 1 N N N -11.700 11.172 -6.640 -4.119 -1.893 3.115 H3 EFN 30 EFN H4 H4 H 0 1 N N N -10.440 9.446 -7.507 -3.277 0.021 2.935 H4 EFN 31 EFN H5 H5 H 0 1 N N N -9.822 7.042 -7.619 -3.135 2.271 1.948 H5 EFN 32 EFN H6 H6 H 0 1 N N N -8.607 7.123 -3.542 -1.663 0.590 -1.687 H6 EFN 33 EFN H7 H7 H 0 1 N N N -10.499 10.766 -1.485 -0.372 -3.753 0.103 H7 EFN 34 EFN H8 H8 H 0 1 N N N -10.277 8.100 -0.644 -0.000 -0.255 -0.215 H8 EFN 35 EFN H9 H9 H 0 1 N N N -14.110 6.777 2.459 2.953 0.585 2.325 H9 EFN 36 EFN H10 H10 H 0 1 N N N -12.349 7.126 2.386 3.821 2.104 2.650 H10 EFN 37 EFN H11 H11 H 0 1 N N N -13.475 7.940 1.247 2.062 2.125 2.378 H11 EFN 38 EFN H12 H12 H 0 1 N N N -13.424 4.252 2.182 2.362 3.805 0.556 H12 EFN 39 EFN H13 H13 H 0 1 N N N -12.429 3.823 0.750 4.121 3.787 0.827 H13 EFN 40 EFN H14 H14 H 0 1 N N N -11.717 4.799 2.079 3.467 3.465 -0.797 H14 EFN 41 EFN H15 H15 H 0 1 N N N -15.253 6.213 -1.747 5.383 -0.559 -0.387 H15 EFN 42 EFN H16 H16 H 0 1 N N N -14.721 8.406 -2.897 4.260 -2.759 -0.253 H16 EFN 43 EFN H17 H17 H 0 1 N N N -12.163 10.851 -3.628 2.102 -4.679 0.542 H17 EFN 44 # 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 EFN CAV CAU DOUB Y N 1 EFN CAV CAW SING Y N 2 EFN CAU CAT SING Y N 3 EFN CAZ OAY SING N N 4 EFN BR CAW SING N N 5 EFN CAW CAX DOUB Y N 6 EFN CAT OAY SING N N 7 EFN CAT CAS DOUB Y N 8 EFN CAX CAS SING Y N 9 EFN CAS SAP SING N N 10 EFN OAN CAB SING N N 11 EFN OAR SAP DOUB N N 12 EFN SAP NAO SING N N 13 EFN SAP OAQ DOUB N N 14 EFN CAB CAA DOUB Y N 15 EFN CAB CAC SING Y N 16 EFN CAA CAF SING Y N 17 EFN NAO CAC SING N N 18 EFN CAC CAD DOUB Y N 19 EFN CAF NAJ SING N N 20 EFN CAF CAE DOUB Y N 21 EFN NAJ CAI SING N N 22 EFN CAD CAE SING Y N 23 EFN CAE OAG SING N N 24 EFN OAG CAH SING N N 25 EFN CAI OAK DOUB N N 26 EFN CAI CAH SING N N 27 EFN CAH CAM SING N N 28 EFN CAH CAL SING N N 29 EFN CAZ H1 SING N N 30 EFN CAZ H2 SING N N 31 EFN CAZ H3 SING N N 32 EFN CAU H4 SING N N 33 EFN CAV H5 SING N N 34 EFN CAX H6 SING N N 35 EFN NAO H7 SING N N 36 EFN CAD H8 SING N N 37 EFN CAL H9 SING N N 38 EFN CAL H10 SING N N 39 EFN CAL H11 SING N N 40 EFN CAM H12 SING N N 41 EFN CAM H13 SING N N 42 EFN CAM H14 SING N N 43 EFN NAJ H15 SING N N 44 EFN CAA H16 SING N N 45 EFN OAN H17 SING N N 46 # 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 EFN SMILES ACDLabs 12.01 "COc1c(cc(cc1)Br)S(Nc3cc2OC(C)(C)C(=O)Nc2cc3O)(=O)=O" EFN InChI InChI 1.03 "InChI=1S/C17H17BrN2O6S/c1-17(2)16(22)19-11-7-12(21)10(8-14(11)26-17)20-27(23,24)15-6-9(18)4-5-13(15)25-3/h4-8,20-21H,1-3H3,(H,19,22)" EFN InChIKey InChI 1.03 IYRFDVHTCZXWCB-UHFFFAOYSA-N EFN SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O" EFN SMILES CACTVS 3.385 "COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3OC(C)(C)C(=O)Nc3cc2O" EFN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C" EFN SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)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 EFN "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide" EFN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-~{N}-(2,2-dimethyl-6-oxidanyl-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 EFN "Create component" 2018-01-05 PDBJ EFN "Initial release" 2019-01-02 RCSB #