data_FY4 # _chem_comp.id FY4 _chem_comp.name "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 Br2 Cl 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 568.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FY4 _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 6D6L _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 FY4 C1 C1 C 0 1 Y N N 23.370 2.614 6.186 -1.551 0.850 -0.575 C1 FY4 1 FY4 C2 C2 C 0 1 Y N N 22.287 3.466 6.239 -2.617 1.534 -0.008 C2 FY4 2 FY4 C3 C3 C 0 1 Y N N 21.018 2.995 5.920 -3.812 0.880 0.222 C3 FY4 3 FY4 C4 C4 C 0 1 Y N N 20.858 1.651 5.573 -3.946 -0.456 -0.112 C4 FY4 4 FY4 C5 C5 C 0 1 Y N N 21.954 0.799 5.525 -2.884 -1.140 -0.677 C5 FY4 5 FY4 C6 C6 C 0 1 Y N N 23.212 1.279 5.848 -1.689 -0.488 -0.914 C6 FY4 6 FY4 C7 C7 C 0 1 N N N 24.453 0.421 5.820 -0.534 -1.234 -1.530 C7 FY4 7 FY4 C9 C8 C 0 1 N N N 23.939 -1.879 4.980 1.528 -2.306 -0.799 C9 FY4 8 FY4 C10 C9 C 0 1 Y N N 23.830 -3.335 5.353 2.481 -2.700 0.260 C10 FY4 9 FY4 C11 C10 C 0 1 Y N N 24.974 -3.921 5.899 3.012 -1.737 1.120 C11 FY4 10 FY4 C12 C11 C 0 1 Y N N 24.969 -5.269 6.268 3.901 -2.111 2.106 C12 FY4 11 FY4 C13 C12 C 0 1 Y N N 23.824 -6.038 6.077 4.267 -3.439 2.244 C13 FY4 12 FY4 C14 C13 C 0 1 Y N N 22.687 -5.458 5.523 3.745 -4.398 1.396 C14 FY4 13 FY4 C15 C14 C 0 1 Y N N 22.686 -4.107 5.161 2.850 -4.038 0.409 C15 FY4 14 FY4 C21 C15 C 0 1 N N N 25.537 3.750 5.684 0.538 1.468 0.188 C21 FY4 15 FY4 C25 C16 C 0 1 Y N N 26.771 4.204 6.388 1.838 2.144 0.011 C25 FY4 16 FY4 C27 C17 C 0 1 Y N N 27.804 5.272 8.294 3.998 2.754 0.866 C27 FY4 17 FY4 C26 C18 C 0 1 Y N N 26.655 4.862 7.619 2.786 2.122 1.038 C26 FY4 18 FY4 C28 C19 C 0 1 Y N N 29.052 5.003 7.727 4.279 3.411 -0.321 C28 FY4 19 FY4 C29 C20 C 0 1 Y N N 29.162 4.338 6.509 3.345 3.432 -1.345 C29 FY4 20 FY4 C30 C21 C 0 1 Y N N 28.015 3.930 5.845 2.129 2.803 -1.186 C30 FY4 21 FY4 O22 O1 O 0 1 N N N 25.293 3.937 4.503 0.289 0.891 1.228 O22 FY4 22 FY4 O20 O2 O 0 1 N N N 24.621 3.038 6.527 -0.374 1.491 -0.803 O20 FY4 23 FY4 BR1 BR1 BR 0 0 N N N 22.540 5.276 6.732 -2.434 3.360 0.450 BR1 FY4 24 FY4 BR2 BR2 BR 0 0 N N N 19.156 0.987 5.150 -5.583 -1.349 0.205 BR2 FY4 25 FY4 N8 N1 N 0 1 N N N 24.250 -1.022 5.949 0.411 -1.624 -0.480 N8 FY4 26 FY4 O17 O3 O 0 1 N N N 23.764 -1.526 3.817 1.753 -2.597 -1.958 O17 FY4 27 FY4 N16 N2 N 1 1 N N N 21.502 -3.570 4.631 2.287 -5.067 -0.494 N16 FY4 28 FY4 O19 O4 O 0 1 N N N 21.151 -2.270 4.930 2.702 -6.212 -0.446 O19 FY4 29 FY4 O18 O5 O -1 1 N N N 20.738 -4.244 3.961 1.410 -4.770 -1.284 O18 FY4 30 FY4 CL1 CL1 CL 0 0 N N N 30.558 5.505 8.551 5.808 4.206 -0.529 CL1 FY4 31 FY4 H1 H1 H 0 1 N N N 20.167 3.660 5.940 -4.642 1.411 0.664 H1 FY4 32 FY4 H2 H2 H 0 1 N N N 21.825 -0.234 5.237 -2.991 -2.182 -0.937 H2 FY4 33 FY4 H3 H3 H 0 1 N N N 24.964 0.603 4.863 -0.904 -2.125 -2.036 H3 FY4 34 FY4 H4 H4 H 0 1 N N N 25.101 0.743 6.648 -0.029 -0.590 -2.251 H4 FY4 35 FY4 H5 H5 H 0 1 N N N 25.867 -3.330 6.037 2.728 -0.700 1.012 H5 FY4 36 FY4 H6 H6 H 0 1 N N N 25.853 -5.714 6.701 4.312 -1.367 2.772 H6 FY4 37 FY4 H7 H7 H 0 1 N N N 23.818 -7.081 6.358 4.963 -3.726 3.018 H7 FY4 38 FY4 H8 H8 H 0 1 N N N 21.800 -6.055 5.372 4.035 -5.432 1.509 H8 FY4 39 FY4 H9 H9 H 0 1 N N N 27.730 5.789 9.239 4.732 2.738 1.659 H9 FY4 40 FY4 H10 H10 H 0 1 N N N 25.680 5.051 8.043 2.568 1.610 1.964 H10 FY4 41 FY4 H11 H11 H 0 1 N N N 30.135 4.141 6.084 3.570 3.946 -2.268 H11 FY4 42 FY4 H12 H12 H 0 1 N N N 28.092 3.400 4.907 1.403 2.819 -1.985 H12 FY4 43 FY4 H13 H13 H 0 1 N N N 24.357 -1.406 6.866 0.231 -1.392 0.444 H13 FY4 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 FY4 O17 C9 DOUB N N 1 FY4 O18 N16 SING N N 2 FY4 O22 C21 DOUB N N 3 FY4 N16 O19 DOUB N N 4 FY4 N16 C15 SING N N 5 FY4 C9 C10 SING N N 6 FY4 C9 N8 SING N N 7 FY4 BR2 C4 SING N N 8 FY4 C15 C10 DOUB Y N 9 FY4 C15 C14 SING Y N 10 FY4 C10 C11 SING Y N 11 FY4 C14 C13 DOUB Y N 12 FY4 C5 C4 DOUB Y N 13 FY4 C5 C6 SING Y N 14 FY4 C4 C3 SING Y N 15 FY4 C21 C25 SING N N 16 FY4 C21 O20 SING N N 17 FY4 C7 C6 SING N N 18 FY4 C7 N8 SING N N 19 FY4 C30 C25 DOUB Y N 20 FY4 C30 C29 SING Y N 21 FY4 C6 C1 DOUB Y N 22 FY4 C11 C12 DOUB Y N 23 FY4 C3 C2 DOUB Y N 24 FY4 C13 C12 SING Y N 25 FY4 C1 C2 SING Y N 26 FY4 C1 O20 SING N N 27 FY4 C2 BR1 SING N N 28 FY4 C25 C26 SING Y N 29 FY4 C29 C28 DOUB Y N 30 FY4 C26 C27 DOUB Y N 31 FY4 C28 C27 SING Y N 32 FY4 C28 CL1 SING N N 33 FY4 C3 H1 SING N N 34 FY4 C5 H2 SING N N 35 FY4 C7 H3 SING N N 36 FY4 C7 H4 SING N N 37 FY4 C11 H5 SING N N 38 FY4 C12 H6 SING N N 39 FY4 C13 H7 SING N N 40 FY4 C14 H8 SING N N 41 FY4 C27 H9 SING N N 42 FY4 C26 H10 SING N N 43 FY4 C29 H11 SING N N 44 FY4 C30 H12 SING N N 45 FY4 N8 H13 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 FY4 SMILES ACDLabs 12.01 "c1(c(Br)cc(cc1CNC(c2ccccc2[N+](=O)[O-])=O)Br)OC(c3ccc(Cl)cc3)=O" FY4 InChI InChI 1.03 "InChI=1S/C21H13Br2ClN2O5/c22-14-9-13(11-25-20(27)16-3-1-2-4-18(16)26(29)30)19(17(23)10-14)31-21(28)12-5-7-15(24)8-6-12/h1-10H,11H2,(H,25,27)" FY4 InChIKey InChI 1.03 ZGBRPLXRTPRBNE-UHFFFAOYSA-N FY4 SMILES_CANONICAL CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3" FY4 SMILES CACTVS 3.385 "[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3" FY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)Br)Br)[N+](=O)[O-]" FY4 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)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 FY4 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate" FY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 4-chloranylbenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FY4 "Create component" 2018-04-23 RCSB FY4 "Initial release" 2018-08-08 RCSB #