data_FXD # _chem_comp.id FXD _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H14 Br2 N2 O5" _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 534.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXD _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 6D6A _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 FXD N16 N1 N 1 1 N N N 54.345 13.104 9.390 -4.693 0.876 -0.915 N16 FXD 1 FXD C15 C1 C 0 1 Y N N 55.541 12.936 10.099 -4.321 1.775 0.200 C15 FXD 2 FXD C2 C2 C 0 1 Y N N 55.478 18.169 4.591 2.634 -1.075 -0.004 C2 FXD 3 FXD C1 C3 C 0 1 Y N N 56.547 17.492 5.181 1.464 -0.585 -0.570 C1 FXD 4 FXD C10 C4 C 0 1 Y N N 56.777 13.301 9.547 -3.049 2.347 0.243 C10 FXD 5 FXD C9 C5 C 0 1 N N N 56.908 13.813 8.141 -2.069 2.057 -0.825 C9 FXD 6 FXD C12 C6 C 0 1 Y N N 57.876 12.630 11.620 -3.626 3.460 2.292 C12 FXD 7 FXD C14 C7 C 0 1 Y N N 55.480 12.426 11.408 -5.234 2.054 1.197 C14 FXD 8 FXD C7 C8 C 0 1 N N N 57.530 15.651 6.599 0.118 1.280 -1.567 C7 FXD 9 FXD C6 C9 C 0 1 Y N N 56.344 16.374 5.991 1.386 0.746 -0.954 C6 FXD 10 FXD C5 C10 C 0 1 Y N N 55.045 15.908 6.193 2.472 1.581 -0.773 C5 FXD 11 FXD C4 C11 C 0 1 Y N N 53.977 16.577 5.615 3.637 1.091 -0.210 C4 FXD 12 FXD C3 C12 C 0 1 Y N N 54.179 17.709 4.816 3.717 -0.236 0.175 C3 FXD 13 FXD O17 O1 O 0 1 N N N 56.641 12.987 7.274 -2.358 2.261 -1.987 O17 FXD 14 FXD C11 C13 C 0 1 Y N N 57.950 13.126 10.303 -2.706 3.194 1.299 C11 FXD 15 FXD C13 C14 C 0 1 Y N N 56.648 12.258 12.160 -4.888 2.895 2.240 C13 FXD 16 FXD O18 O2 O -1 1 N N N 53.320 12.215 9.534 -5.840 0.479 -1.020 O18 FXD 17 FXD O19 O3 O 0 1 N N N 54.138 14.191 8.569 -3.854 0.538 -1.730 O19 FXD 18 FXD N8 N2 N 0 1 N N N 57.302 15.003 7.891 -0.853 1.567 -0.509 N8 FXD 19 FXD BR1 BR1 BR 0 0 N N N 52.233 15.946 5.952 5.121 2.237 0.036 BR1 FXD 20 FXD BR2 BR2 BR 0 0 N N N 55.763 19.741 3.537 2.741 -2.886 0.528 BR2 FXD 21 FXD O20 O4 O 0 1 N N N 57.817 17.961 4.988 0.397 -1.408 -0.747 O20 FXD 22 FXD C21 C15 C 0 1 N N N 58.514 17.827 3.739 -0.489 -1.488 0.264 C21 FXD 23 FXD O22 O5 O 0 1 N N N 57.974 17.203 2.850 -0.314 -0.840 1.277 O22 FXD 24 FXD C25 C16 C 0 1 Y N N 59.863 18.455 3.573 -1.673 -2.362 0.142 C25 FXD 25 FXD C30 C17 C 0 1 Y N N 60.718 18.542 4.679 -2.593 -2.447 1.189 C30 FXD 26 FXD C29 C18 C 0 1 Y N N 61.985 19.113 4.560 -3.697 -3.266 1.068 C29 FXD 27 FXD C26 C19 C 0 1 Y N N 60.266 18.940 2.326 -1.880 -3.104 -1.023 C26 FXD 28 FXD C27 C20 C 0 1 Y N N 61.530 19.529 2.208 -2.988 -3.919 -1.130 C27 FXD 29 FXD C28 C21 C 0 1 Y N N 62.394 19.605 3.313 -3.893 -4.002 -0.087 C28 FXD 30 FXD H1 H1 H 0 1 N N N 58.775 12.538 12.212 -3.362 4.115 3.109 H1 FXD 31 FXD H2 H2 H 0 1 N N N 54.524 12.162 11.836 -6.220 1.616 1.163 H2 FXD 32 FXD H3 H3 H 0 1 N N N 57.851 14.876 5.887 0.338 2.195 -2.117 H3 FXD 33 FXD H4 H4 H 0 1 N N N 58.339 16.385 6.730 -0.296 0.538 -2.250 H4 FXD 34 FXD H5 H5 H 0 1 N N N 54.872 15.030 6.797 2.412 2.617 -1.072 H5 FXD 35 FXD H6 H6 H 0 1 N N N 53.336 18.222 4.377 4.627 -0.616 0.615 H6 FXD 36 FXD H7 H7 H 0 1 N N N 58.910 13.372 9.873 -1.723 3.639 1.338 H7 FXD 37 FXD H8 H8 H 0 1 N N N 56.597 11.841 13.155 -5.604 3.106 3.020 H8 FXD 38 FXD H9 H9 H 0 1 N N N 57.480 15.573 8.693 -0.622 1.404 0.419 H9 FXD 39 FXD H10 H10 H 0 1 N N N 60.392 18.162 5.636 -2.442 -1.873 2.091 H10 FXD 40 FXD H11 H11 H 0 1 N N N 62.641 19.175 5.416 -4.410 -3.333 1.877 H11 FXD 41 FXD H12 H12 H 0 1 N N N 59.614 18.862 1.469 -1.174 -3.039 -1.838 H12 FXD 42 FXD H13 H13 H 0 1 N N N 61.845 19.930 1.256 -3.149 -4.492 -2.031 H13 FXD 43 FXD H14 H14 H 0 1 N N N 63.375 20.043 3.201 -4.759 -4.642 -0.177 H14 FXD 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 FXD C27 C26 DOUB Y N 1 FXD C27 C28 SING Y N 2 FXD C26 C25 SING Y N 3 FXD O22 C21 DOUB N N 4 FXD C28 C29 DOUB Y N 5 FXD BR2 C2 SING N N 6 FXD C25 C21 SING N N 7 FXD C25 C30 DOUB Y N 8 FXD C21 O20 SING N N 9 FXD C29 C30 SING Y N 10 FXD C2 C3 DOUB Y N 11 FXD C2 C1 SING Y N 12 FXD C3 C4 SING Y N 13 FXD O20 C1 SING N N 14 FXD C1 C6 DOUB Y N 15 FXD C4 BR1 SING N N 16 FXD C4 C5 DOUB Y N 17 FXD C6 C5 SING Y N 18 FXD C6 C7 SING N N 19 FXD C7 N8 SING N N 20 FXD O17 C9 DOUB N N 21 FXD N8 C9 SING N N 22 FXD C9 C10 SING N N 23 FXD O19 N16 DOUB N N 24 FXD N16 O18 SING N N 25 FXD N16 C15 SING N N 26 FXD C10 C15 DOUB Y N 27 FXD C10 C11 SING Y N 28 FXD C15 C14 SING Y N 29 FXD C11 C12 DOUB Y N 30 FXD C14 C13 DOUB Y N 31 FXD C12 C13 SING Y N 32 FXD C12 H1 SING N N 33 FXD C14 H2 SING N N 34 FXD C7 H3 SING N N 35 FXD C7 H4 SING N N 36 FXD C5 H5 SING N N 37 FXD C3 H6 SING N N 38 FXD C11 H7 SING N N 39 FXD C13 H8 SING N N 40 FXD N8 H9 SING N N 41 FXD C30 H10 SING N N 42 FXD C29 H11 SING N N 43 FXD C26 H12 SING N N 44 FXD C27 H13 SING N N 45 FXD C28 H14 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 FXD SMILES ACDLabs 12.01 "[N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O" FXD InChI InChI 1.03 "InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26)" FXD InChIKey InChI 1.03 TYMXZAAQZPJROA-UHFFFAOYSA-N FXD SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3" FXD SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3" FXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]" FXD SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[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 FXD "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate" FXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXD "Create component" 2018-04-23 RCSB FXD "Initial release" 2018-08-08 RCSB #