data_FXS # _chem_comp.id FXS _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 Br2 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2018-08-03 _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 579.152 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXS _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 6D6B _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 FXS C28 C1 C 0 1 Y N N 62.466 19.451 3.912 2.304 5.129 -0.192 C28 FXS 1 FXS C29 C2 C 0 1 Y N N 62.023 18.702 4.999 2.807 3.844 -0.295 C29 FXS 2 FXS C30 C3 C 0 1 Y N N 60.743 18.155 4.982 1.949 2.773 -0.439 C30 FXS 3 FXS C27 C4 C 0 1 Y N N 61.634 19.660 2.813 0.938 5.349 -0.227 C27 FXS 4 FXS C26 C5 C 0 1 Y N N 60.350 19.110 2.792 0.069 4.287 -0.364 C26 FXS 5 FXS C25 C6 C 0 1 Y N N 59.911 18.352 3.879 0.570 2.989 -0.480 C25 FXS 6 FXS C21 C7 C 0 1 N N N 58.543 17.737 3.935 -0.355 1.846 -0.628 C21 FXS 7 FXS O22 O1 O 0 1 N N N 58.145 16.955 3.097 -1.162 1.832 -1.535 O22 FXS 8 FXS O20 O2 O 0 1 N N N 57.680 18.093 5.036 -0.303 0.821 0.244 O20 FXS 9 FXS C1 C8 C 0 1 Y N N 56.437 17.559 5.231 -1.182 -0.198 0.052 C1 FXS 10 FXS C2 C9 C 0 1 Y N N 55.358 18.228 4.671 -2.434 -0.159 0.651 C2 FXS 11 FXS BR1 BR1 BR 0 0 N N N 55.629 19.816 3.654 -2.918 1.311 1.737 BR1 FXS 12 FXS C3 C10 C 0 1 Y N N 54.073 17.732 4.873 -3.326 -1.196 0.453 C3 FXS 13 FXS C4 C11 C 0 1 Y N N 53.882 16.579 5.638 -2.971 -2.272 -0.341 C4 FXS 14 FXS BR2 BR2 BR 0 0 N N N 52.136 15.922 5.915 -4.194 -3.689 -0.610 BR2 FXS 15 FXS C5 C12 C 0 1 Y N N 54.965 15.907 6.201 -1.725 -2.312 -0.939 C5 FXS 16 FXS C6 C13 C 0 1 Y N N 56.249 16.410 6.006 -0.832 -1.275 -0.749 C6 FXS 17 FXS C7 C14 C 0 1 N N N 57.444 15.688 6.603 0.524 -1.317 -1.406 C7 FXS 18 FXS N8 N1 N 0 1 N N N 57.216 15.025 7.893 1.524 -1.762 -0.433 N8 FXS 19 FXS C9 C15 C 0 1 N N N 56.757 13.790 8.151 2.816 -1.876 -0.799 C9 FXS 20 FXS O17 O3 O 0 1 N N N 56.441 13.011 7.258 3.151 -1.609 -1.937 O17 FXS 21 FXS C10 C16 C 0 1 Y N N 56.667 13.258 9.558 3.826 -2.325 0.182 C10 FXS 22 FXS C15 C17 C 0 1 Y N N 55.485 12.816 10.161 4.982 -1.571 0.394 C15 FXS 23 FXS N16 N2 N 1 1 N N N 54.258 12.910 9.507 5.200 -0.319 -0.364 N16 FXS 24 FXS O19 O4 O 0 1 N N N 54.027 14.006 8.706 4.316 0.123 -1.077 O19 FXS 25 FXS O18 O5 O -1 1 N N N 53.407 12.042 9.657 6.262 0.270 -0.275 O18 FXS 26 FXS C11 C18 C 0 1 Y N N 57.870 13.134 10.265 3.626 -3.502 0.906 C11 FXS 27 FXS C12 C19 C 0 1 Y N N 57.880 12.613 11.560 4.572 -3.915 1.821 C12 FXS 28 FXS C13 C20 C 0 1 Y N N 56.696 12.190 12.148 5.718 -3.166 2.021 C13 FXS 29 FXS C14 C21 C 0 1 Y N N 55.503 12.298 11.450 5.920 -1.996 1.312 C14 FXS 30 FXS N1 N3 N 1 1 N N N 59.541 19.342 1.667 -1.392 4.524 -0.401 N1 FXS 31 FXS O2 O6 O -1 1 N N N 60.038 19.539 0.568 -2.162 3.581 -0.403 O2 FXS 32 FXS O3 O7 O 0 1 N N N 58.161 19.356 1.776 -1.823 5.663 -0.430 O3 FXS 33 FXS H1 H1 H 0 1 N N N 63.460 19.873 3.920 2.980 5.963 -0.080 H1 FXS 34 FXS H2 H2 H 0 1 N N N 62.669 18.546 5.851 3.874 3.679 -0.263 H2 FXS 35 FXS H3 H3 H 0 1 N N N 60.393 17.577 5.824 2.343 1.771 -0.519 H3 FXS 36 FXS H4 H4 H 0 1 N N N 61.983 20.248 1.977 0.552 6.354 -0.146 H4 FXS 37 FXS H5 H5 H 0 1 N N N 53.224 18.239 4.438 -4.299 -1.166 0.919 H5 FXS 38 FXS H6 H6 H 0 1 N N N 54.811 15.009 6.780 -1.451 -3.153 -1.559 H6 FXS 39 FXS H7 H7 H 0 1 N N N 57.768 14.922 5.883 0.499 -2.012 -2.246 H7 FXS 40 FXS H8 H8 H 0 1 N N N 58.248 16.425 6.741 0.784 -0.322 -1.766 H8 FXS 41 FXS H9 H9 H 0 1 N N N 57.435 15.575 8.699 1.257 -1.975 0.475 H9 FXS 42 FXS H10 H10 H 0 1 N N N 58.797 13.444 9.805 2.731 -4.087 0.751 H10 FXS 43 FXS H11 H11 H 0 1 N N N 58.810 12.539 12.105 4.418 -4.825 2.381 H11 FXS 44 FXS H12 H12 H 0 1 N N N 56.704 11.778 13.146 6.456 -3.494 2.739 H12 FXS 45 FXS H13 H13 H 0 1 N N N 54.581 11.977 11.912 6.815 -1.414 1.476 H13 FXS 46 # 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 FXS O2 N1 SING N N 1 FXS N1 O3 DOUB N N 2 FXS N1 C26 SING N N 3 FXS C26 C27 DOUB Y N 4 FXS C26 C25 SING Y N 5 FXS C27 C28 SING Y N 6 FXS O22 C21 DOUB N N 7 FXS BR1 C2 SING N N 8 FXS C25 C21 SING N N 9 FXS C25 C30 DOUB Y N 10 FXS C28 C29 DOUB Y N 11 FXS C21 O20 SING N N 12 FXS C2 C3 DOUB Y N 13 FXS C2 C1 SING Y N 14 FXS C3 C4 SING Y N 15 FXS C30 C29 SING Y N 16 FXS O20 C1 SING N N 17 FXS C1 C6 DOUB Y N 18 FXS C4 BR2 SING N N 19 FXS C4 C5 DOUB Y N 20 FXS C6 C5 SING Y N 21 FXS C6 C7 SING N N 22 FXS C7 N8 SING N N 23 FXS O17 C9 DOUB N N 24 FXS N8 C9 SING N N 25 FXS C9 C10 SING N N 26 FXS O19 N16 DOUB N N 27 FXS N16 O18 SING N N 28 FXS N16 C15 SING N N 29 FXS C10 C15 DOUB Y N 30 FXS C10 C11 SING Y N 31 FXS C15 C14 SING Y N 32 FXS C11 C12 DOUB Y N 33 FXS C14 C13 DOUB Y N 34 FXS C12 C13 SING Y N 35 FXS C28 H1 SING N N 36 FXS C29 H2 SING N N 37 FXS C30 H3 SING N N 38 FXS C27 H4 SING N N 39 FXS C3 H5 SING N N 40 FXS C5 H6 SING N N 41 FXS C7 H7 SING N N 42 FXS C7 H8 SING N N 43 FXS N8 H9 SING N N 44 FXS C11 H10 SING N N 45 FXS C12 H11 SING N N 46 FXS C13 H12 SING N N 47 FXS C14 H13 SING N N 48 # 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 FXS SMILES ACDLabs 12.01 "c1ccc(c(c1)[N+](=O)[O-])C(Oc2c(cc(cc2Br)Br)CNC(c3c(cccc3)[N+]([O-])=O)=O)=O" FXS InChI InChI 1.03 "InChI=1S/C21H13Br2N3O7/c22-13-9-12(11-24-20(27)14-5-1-3-7-17(14)25(29)30)19(16(23)10-13)33-21(28)15-6-2-4-8-18(15)26(31)32/h1-10H,11H2,(H,24,27)" FXS InChIKey InChI 1.03 LZFWIBPLLYTTGG-UHFFFAOYSA-N FXS SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O" FXS SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O" FXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-]" FXS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-]" # 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 FXS "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate" FXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-nitrobenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXS "Create component" 2018-04-23 RCSB FXS "Initial release" 2018-08-08 RCSB #