data_FYD # _chem_comp.id FYD _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 Br2 N2 O6" _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 564.180 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYD _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 6D6C _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 FYD C14 C1 C 0 1 N N N -7.176 -15.249 -77.563 0.073 -2.062 -0.293 C14 FYD 1 FYD C16 C2 C 0 1 Y N N -4.932 -16.227 -78.259 -1.972 -2.694 0.979 C16 FYD 2 FYD C17 C3 C 0 1 Y N N -3.640 -16.687 -78.020 -3.028 -3.549 1.208 C17 FYD 3 FYD C19 C4 C 0 1 Y N N -3.937 -16.177 -75.672 -2.294 -4.972 -0.581 C19 FYD 4 FYD C20 C5 C 0 1 Y N N -5.248 -15.730 -75.935 -1.225 -4.123 -0.826 C20 FYD 5 FYD C22 C6 C 0 1 N N N -5.485 -15.336 -73.607 -0.579 -5.594 -2.575 C22 FYD 6 FYD C29 C7 C 0 1 Y N N -9.830 -15.264 -86.187 -5.281 3.113 1.145 C29 FYD 7 FYD C30 C8 C 0 1 Y N N -8.669 -15.520 -86.901 -4.868 4.318 1.684 C30 FYD 8 FYD C31 C9 C 0 1 Y N N -7.453 -15.460 -86.248 -3.620 4.829 1.377 C31 FYD 9 FYD C32 C10 C 0 1 Y N N -7.403 -15.168 -84.885 -2.778 4.138 0.530 C32 FYD 10 FYD O01 O1 O 0 1 N N N -8.734 -13.436 -82.315 -2.676 1.858 -2.034 O01 FYD 11 FYD C02 C11 C 0 1 N N N -8.462 -14.579 -82.671 -2.291 2.176 -0.926 C02 FYD 12 FYD N03 N1 N 0 1 N N N -8.075 -15.482 -81.738 -1.047 1.848 -0.524 N03 FYD 13 FYD C04 C12 C 0 1 N N N -8.018 -15.220 -80.360 -0.158 1.109 -1.424 C04 FYD 14 FYD C05 C13 C 0 1 Y N N -9.359 -15.393 -79.657 1.164 0.871 -0.740 C05 FYD 15 FYD C06 C14 C 0 1 Y N N -10.590 -15.114 -80.318 2.245 1.682 -1.024 C06 FYD 16 FYD C07 C15 C 0 1 Y N N -11.819 -15.293 -79.656 3.459 1.464 -0.397 C07 FYD 17 FYD BR1 BR1 BR 0 0 N N N -13.598 -14.872 -80.622 4.937 2.577 -0.788 BR1 FYD 18 FYD C09 C16 C 0 1 Y N N -11.841 -15.762 -78.325 3.593 0.433 0.516 C09 FYD 19 FYD C10 C17 C 0 1 Y N N -10.581 -16.024 -77.716 2.513 -0.381 0.803 C10 FYD 20 FYD BR2 BR2 BR 0 0 N N N -10.475 -16.708 -75.856 2.697 -1.790 2.051 BR2 FYD 21 FYD C12 C18 C 0 1 Y N N -9.393 -15.859 -78.340 1.294 -0.161 0.178 C12 FYD 22 FYD O13 O2 O 0 1 N N N -8.228 -16.141 -77.707 0.229 -0.957 0.463 O13 FYD 23 FYD C15 C19 C 0 1 Y N N -5.766 -15.717 -77.251 -1.058 -2.973 -0.042 C15 FYD 24 FYD C18 C20 C 0 1 Y N N -3.140 -16.664 -76.705 -3.189 -4.685 0.431 C18 FYD 25 FYD O21 O3 O 0 1 N N N -6.019 -15.263 -74.916 -0.345 -4.405 -1.819 O21 FYD 26 FYD O23 O4 O 0 1 N N N -7.457 -14.060 -77.683 0.863 -2.305 -1.184 O23 FYD 27 FYD C24 C21 C 0 1 Y N N -8.534 -14.914 -84.133 -3.188 2.922 -0.018 C24 FYD 28 FYD C25 C22 C 0 1 Y N N -9.735 -14.970 -84.820 -4.449 2.412 0.297 C25 FYD 29 FYD N26 N2 N 1 1 N N N -11.075 -14.756 -84.141 -4.890 1.120 -0.274 N26 FYD 30 FYD O27 O5 O 0 1 N N N -12.025 -14.725 -84.947 -4.113 0.445 -0.926 O27 FYD 31 FYD O28 O6 O -1 1 N N N -11.188 -14.664 -82.975 -6.030 0.730 -0.092 O28 FYD 32 FYD H1 H1 H 0 1 N N N -5.312 -16.264 -79.269 -1.853 -1.808 1.584 H1 FYD 33 FYD H2 H2 H 0 1 N N N -3.031 -17.056 -78.832 -3.733 -3.333 1.997 H2 FYD 34 FYD H3 H3 H 0 1 N N N -3.549 -16.142 -74.665 -2.427 -5.860 -1.182 H3 FYD 35 FYD H4 H4 H 0 1 N N N -6.212 -14.926 -72.890 -0.556 -6.458 -1.910 H4 FYD 36 FYD H5 H5 H 0 1 N N N -5.274 -16.386 -73.355 -1.554 -5.532 -3.057 H5 FYD 37 FYD H6 H6 H 0 1 N N N -4.553 -14.753 -73.558 0.196 -5.700 -3.334 H6 FYD 38 FYD H7 H7 H 0 1 N N N -10.792 -15.291 -86.677 -6.255 2.717 1.393 H7 FYD 39 FYD H8 H8 H 0 1 N N N -8.715 -15.763 -87.952 -5.524 4.863 2.347 H8 FYD 40 FYD H9 H9 H 0 1 N N N -6.539 -15.640 -86.794 -3.303 5.771 1.801 H9 FYD 41 FYD H10 H10 H 0 1 N N N -6.440 -15.139 -84.397 -1.804 4.538 0.290 H10 FYD 42 FYD H11 H11 H 0 1 N N N -7.813 -16.395 -82.051 -0.740 2.102 0.360 H11 FYD 43 FYD H12 H12 H 0 1 N N N -7.293 -15.910 -79.903 -0.613 0.152 -1.679 H12 FYD 44 FYD H13 H13 H 0 1 N N N -7.679 -14.183 -80.216 0.003 1.689 -2.333 H13 FYD 45 FYD H14 H14 H 0 1 N N N -10.580 -14.761 -81.339 2.143 2.487 -1.736 H14 FYD 46 FYD H15 H15 H 0 1 N N N -12.769 -15.915 -77.794 4.541 0.265 1.005 H15 FYD 47 FYD H16 H16 H 0 1 N N N -2.143 -17.022 -76.498 -4.019 -5.350 0.617 H16 FYD 48 # 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 FYD C30 C31 DOUB Y N 1 FYD C30 C29 SING Y N 2 FYD C31 C32 SING Y N 3 FYD C29 C25 DOUB Y N 4 FYD O27 N26 DOUB N N 5 FYD C32 C24 DOUB Y N 6 FYD C25 N26 SING N N 7 FYD C25 C24 SING Y N 8 FYD N26 O28 SING N N 9 FYD C24 C02 SING N N 10 FYD C02 O01 DOUB N N 11 FYD C02 N03 SING N N 12 FYD N03 C04 SING N N 13 FYD BR1 C07 SING N N 14 FYD C04 C05 SING N N 15 FYD C06 C05 DOUB Y N 16 FYD C06 C07 SING Y N 17 FYD C05 C12 SING Y N 18 FYD C07 C09 DOUB Y N 19 FYD C12 C10 DOUB Y N 20 FYD C12 O13 SING N N 21 FYD C09 C10 SING Y N 22 FYD C16 C17 DOUB Y N 23 FYD C16 C15 SING Y N 24 FYD C17 C18 SING Y N 25 FYD C10 BR2 SING N N 26 FYD O13 C14 SING N N 27 FYD O23 C14 DOUB N N 28 FYD C14 C15 SING N N 29 FYD C15 C20 DOUB Y N 30 FYD C18 C19 DOUB Y N 31 FYD C20 C19 SING Y N 32 FYD C20 O21 SING N N 33 FYD O21 C22 SING N N 34 FYD C16 H1 SING N N 35 FYD C17 H2 SING N N 36 FYD C19 H3 SING N N 37 FYD C22 H4 SING N N 38 FYD C22 H5 SING N N 39 FYD C22 H6 SING N N 40 FYD C29 H7 SING N N 41 FYD C30 H8 SING N N 42 FYD C31 H9 SING N N 43 FYD C32 H10 SING N N 44 FYD N03 H11 SING N N 45 FYD C04 H12 SING N N 46 FYD C04 H13 SING N N 47 FYD C06 H14 SING N N 48 FYD C09 H15 SING N N 49 FYD C18 H16 SING N N 50 # 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 FYD SMILES ACDLabs 12.01 "C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O" FYD InChI InChI 1.03 "InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27)" FYD InChIKey InChI 1.03 UJZBVAOLSMKIHH-UHFFFAOYSA-N FYD SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O" FYD SMILES CACTVS 3.385 "COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O" FYD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]" FYD SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1C(=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 FYD "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate" FYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-methoxybenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FYD "Create component" 2018-04-23 RCSB FYD "Initial release" 2018-08-08 RCSB #