data_EFM # _chem_comp.id EFM _chem_comp.name "5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 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 471.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EFM _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 5Z1S _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 EFM CBA C1 C 0 1 N N N 13.896 10.238 4.490 4.485 3.646 0.376 CBA EFM 1 EFM OAK O1 O 0 1 N N N 12.769 10.281 3.621 3.084 3.372 0.325 OAK EFM 2 EFM CAB C2 C 0 1 Y N N 12.654 9.221 2.691 2.712 2.064 0.260 CAB EFM 3 EFM CAA C3 C 0 1 Y N N 13.689 8.280 2.447 3.678 1.070 0.246 CAA EFM 4 EFM CAF C4 C 0 1 Y N N 13.410 7.296 1.490 3.297 -0.261 0.181 CAF EFM 5 EFM NAJ N1 N 0 1 N N N 14.394 6.315 1.156 4.262 -1.281 0.166 NAJ EFM 6 EFM CAI C5 C 0 1 N N N 14.230 5.632 -0.033 3.894 -2.525 -0.211 CAI EFM 7 EFM OAZ O2 O 0 1 N N N 15.070 4.785 -0.286 4.703 -3.429 -0.202 OAZ EFM 8 EFM CAH C6 C 0 1 N N N 13.058 5.872 -0.836 2.473 -2.786 -0.642 CAH EFM 9 EFM CAX C7 C 0 1 N N N 13.345 6.977 -1.800 2.343 -2.535 -2.146 CAX EFM 10 EFM CAY C8 C 0 1 N N N 12.618 4.614 -1.557 2.105 -4.239 -0.335 CAY EFM 11 EFM OAG O3 O 0 1 N N N 11.944 6.269 -0.031 1.588 -1.912 0.064 OAG EFM 12 EFM CAE C9 C 0 1 Y N N 12.208 7.305 0.852 1.946 -0.600 0.129 CAE EFM 13 EFM CAD C10 C 0 1 Y N N 11.243 8.221 1.072 0.982 0.392 0.143 CAD EFM 14 EFM CAC C11 C 0 1 Y N N 11.457 9.231 2.002 1.363 1.725 0.214 CAC EFM 15 EFM NAL N2 N 0 1 N N N 10.603 10.237 2.309 0.387 2.732 0.229 NAL EFM 16 EFM SAM S1 S 0 1 N N N 9.039 9.869 2.813 -1.054 2.477 1.003 SAM EFM 17 EFM OAN O4 O 0 1 N N N 8.406 8.922 1.895 -0.737 1.899 2.262 OAN EFM 18 EFM OAO O5 O 0 1 N N N 8.320 11.138 3.047 -1.801 3.678 0.866 OAO EFM 19 EFM CAP C12 C 0 1 Y N N 9.310 9.021 4.310 -1.923 1.243 0.094 CAP EFM 20 EFM CAU C13 C 0 1 Y N N 8.983 7.658 4.393 -2.214 0.028 0.682 CAU EFM 21 EFM CAT C14 C 0 1 Y N N 9.123 7.001 5.547 -2.897 -0.941 -0.031 CAT EFM 22 EFM BR BR1 BR 0 0 N N N 8.648 5.195 5.687 -3.294 -2.604 0.776 BR EFM 23 EFM CAS C15 C 0 1 Y N N 9.663 7.618 6.685 -3.290 -0.695 -1.335 CAS EFM 24 EFM CAR C16 C 0 1 Y N N 10.033 8.952 6.645 -3.002 0.520 -1.926 CAR EFM 25 EFM CAQ C17 C 0 1 Y N N 9.889 9.636 5.433 -2.322 1.494 -1.211 CAQ EFM 26 EFM OAV O6 O 0 1 N N N 10.143 10.943 5.224 -2.041 2.692 -1.790 OAV EFM 27 EFM CBB C18 C 0 1 N N N 10.664 11.681 6.373 -2.481 2.880 -3.136 CBB EFM 28 EFM H1 H1 H 0 1 N N N 13.875 11.109 5.162 4.916 3.175 1.259 H1 EFM 29 EFM H2 H2 H 0 1 N N N 13.864 9.314 5.086 4.966 3.249 -0.518 H2 EFM 30 EFM H3 H3 H 0 1 N N N 14.820 10.257 3.893 4.642 4.724 0.425 H3 EFM 31 EFM H4 H4 H 0 1 N N N 14.634 8.321 2.968 4.725 1.332 0.286 H4 EFM 32 EFM H5 H5 H 0 1 N N N 15.170 6.131 1.759 5.179 -1.096 0.423 H5 EFM 33 EFM H6 H6 H 0 1 N N N 13.661 7.874 -1.247 3.015 -3.203 -2.684 H6 EFM 34 EFM H7 H7 H 0 1 N N N 14.148 6.667 -2.485 1.316 -2.724 -2.458 H7 EFM 35 EFM H8 H8 H 0 1 N N N 12.437 7.204 -2.378 2.606 -1.501 -2.366 H8 EFM 36 EFM H9 H9 H 0 1 N N N 12.415 3.821 -0.822 2.199 -4.418 0.737 H9 EFM 37 EFM H10 H10 H 0 1 N N N 11.704 4.822 -2.133 1.078 -4.428 -0.646 H10 EFM 38 EFM H11 H11 H 0 1 N N N 13.415 4.285 -2.240 2.777 -4.905 -0.875 H11 EFM 39 EFM H12 H12 H 0 1 N N N 10.311 8.170 0.529 -0.065 0.130 0.103 H12 EFM 40 EFM H13 H13 H 0 1 N N N 11.028 10.767 3.043 0.557 3.578 -0.215 H13 EFM 41 EFM H14 H14 H 0 1 N N N 8.617 7.139 3.520 -1.908 -0.166 1.699 H14 EFM 42 EFM H15 H15 H 0 1 N N N 9.791 7.051 7.595 -3.823 -1.453 -1.890 H15 EFM 43 EFM H16 H16 H 0 1 N N N 10.421 9.449 7.522 -3.308 0.711 -2.944 H16 EFM 44 EFM H17 H17 H 0 1 N N N 10.833 12.730 6.089 -2.020 2.130 -3.778 H17 EFM 45 EFM H18 H18 H 0 1 N N N 9.937 11.637 7.197 -3.565 2.780 -3.182 H18 EFM 46 EFM H19 H19 H 0 1 N N N 11.614 11.231 6.698 -2.194 3.875 -3.476 H19 EFM 47 # 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 EFM CAX CAH SING N N 1 EFM CAY CAH SING N N 2 EFM CAH CAI SING N N 3 EFM CAH OAG SING N N 4 EFM OAZ CAI DOUB N N 5 EFM CAI NAJ SING N N 6 EFM OAG CAE SING N N 7 EFM CAE CAD DOUB Y N 8 EFM CAE CAF SING Y N 9 EFM CAD CAC SING Y N 10 EFM NAJ CAF SING N N 11 EFM CAF CAA DOUB Y N 12 EFM OAN SAM DOUB N N 13 EFM CAC NAL SING N N 14 EFM CAC CAB DOUB Y N 15 EFM NAL SAM SING N N 16 EFM CAA CAB SING Y N 17 EFM CAB OAK SING N N 18 EFM SAM OAO DOUB N N 19 EFM SAM CAP SING N N 20 EFM OAK CBA SING N N 21 EFM CAP CAU DOUB Y N 22 EFM CAP CAQ SING Y N 23 EFM CAU CAT SING Y N 24 EFM OAV CAQ SING N N 25 EFM OAV CBB SING N N 26 EFM CAQ CAR DOUB Y N 27 EFM CAT BR SING N N 28 EFM CAT CAS DOUB Y N 29 EFM CAR CAS SING Y N 30 EFM CBA H1 SING N N 31 EFM CBA H2 SING N N 32 EFM CBA H3 SING N N 33 EFM CAA H4 SING N N 34 EFM NAJ H5 SING N N 35 EFM CAX H6 SING N N 36 EFM CAX H7 SING N N 37 EFM CAX H8 SING N N 38 EFM CAY H9 SING N N 39 EFM CAY H10 SING N N 40 EFM CAY H11 SING N N 41 EFM CAD H12 SING N N 42 EFM NAL H13 SING N N 43 EFM CAU H14 SING N N 44 EFM CAS H15 SING N N 45 EFM CAR H16 SING N N 46 EFM CBB H17 SING N N 47 EFM CBB H18 SING N N 48 EFM CBB H19 SING N N 49 # 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 EFM SMILES ACDLabs 12.01 "COc2cc1NC(=O)C(Oc1cc2NS(=O)(c3cc(Br)ccc3OC)=O)(C)C" EFM InChI InChI 1.03 "InChI=1S/C18H19BrN2O6S/c1-18(2)17(22)20-11-8-14(26-4)12(9-15(11)27-18)21-28(23,24)16-7-10(19)5-6-13(16)25-3/h5-9,21H,1-4H3,(H,20,22)" EFM InChIKey InChI 1.03 BVPMJOFBUGYDAV-UHFFFAOYSA-N EFM SMILES_CANONICAL CACTVS 3.385 "COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC" EFM SMILES CACTVS 3.385 "COc1cc2NC(=O)C(C)(C)Oc2cc1N[S](=O)(=O)c3cc(Br)ccc3OC" EFM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C" EFM SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)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 EFM "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide" EFM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-bromanyl-2-methoxy-~{N}-(6-methoxy-2,2-dimethyl-3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)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 EFM "Create component" 2018-01-05 PDBJ EFM "Initial release" 2019-01-02 RCSB #