data_FY1 # _chem_comp.id FY1 _chem_comp.name "N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 474.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FY1 _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 6D6P _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 FY1 N16 N1 N 1 1 N N N 21.321 -3.781 4.737 -5.037 -0.754 -0.675 N16 FY1 1 FY1 C15 C1 C 0 1 Y N N 22.494 -4.347 5.249 -4.983 0.335 0.326 C15 FY1 2 FY1 C2 C2 C 0 1 Y N N 22.363 3.245 6.008 2.261 -0.800 0.386 C2 FY1 3 FY1 C1 C3 C 0 1 Y N N 23.420 2.366 5.865 1.027 -0.590 -0.215 C1 FY1 4 FY1 C10 C4 C 0 1 Y N N 23.677 -3.623 5.362 -3.953 1.275 0.281 C10 FY1 5 FY1 C9 C5 C 0 1 N N N 23.808 -2.204 4.897 -2.912 1.187 -0.766 C9 FY1 6 FY1 C12 C6 C 0 1 Y N N 24.777 -5.548 6.316 -4.883 2.376 2.202 C12 FY1 7 FY1 C14 C7 C 0 1 Y N N 22.456 -5.682 5.671 -5.954 0.427 1.301 C14 FY1 8 FY1 C8 C8 C 0 1 N N N 27.505 1.867 6.814 0.936 -4.430 -0.557 C8 FY1 9 FY1 C7 C9 C 0 1 N N N 24.367 0.130 5.378 -0.597 0.865 -1.452 C7 FY1 10 FY1 C6 C10 C 0 1 Y N N 23.176 1.039 5.532 0.742 0.634 -0.800 C6 FY1 11 FY1 C5 C11 C 0 1 Y N N 21.867 0.604 5.322 1.686 1.643 -0.783 C5 FY1 12 FY1 C4 C12 C 0 1 Y N N 20.805 1.500 5.466 2.915 1.433 -0.184 C4 FY1 13 FY1 C3 C13 C 0 1 Y N N 21.050 2.829 5.811 3.200 0.213 0.404 C3 FY1 14 FY1 O17 O1 O 0 1 N N N 23.615 -1.958 3.711 -3.226 1.226 -1.940 O17 FY1 15 FY1 O25 O2 O 0 1 N N N 26.732 2.999 7.228 1.113 -3.312 -1.429 O25 FY1 16 FY1 C21 C14 C 0 1 N N N 25.339 2.706 7.337 0.026 -2.384 -1.412 C21 FY1 17 FY1 O20 O3 O 0 1 N N N 24.711 2.797 6.056 0.100 -1.584 -0.230 O20 FY1 18 FY1 BR1 BR1 BR 0 0 N N N 22.729 5.039 6.483 2.653 -2.469 1.185 BR1 FY1 19 FY1 BR2 BR2 BR 0 0 N N N 19.034 0.917 5.193 4.205 2.815 -0.164 BR2 FY1 20 FY1 N8 N2 N 0 1 N N N 24.159 -1.261 5.756 -1.616 1.063 -0.419 N8 FY1 21 FY1 O19 O4 O 0 1 N N N 20.457 -4.582 4.019 -4.211 -0.803 -1.568 O19 FY1 22 FY1 O18 O5 O -1 1 N N N 21.017 -2.613 4.959 -5.905 -1.606 -0.602 O18 FY1 23 FY1 C11 C15 C 0 1 Y N N 24.821 -4.222 5.886 -3.909 2.300 1.228 C11 FY1 24 FY1 C13 C16 C 0 1 Y N N 23.598 -6.275 6.205 -5.905 1.444 2.237 C13 FY1 25 FY1 H1 H1 H 0 1 N N N 25.659 -6.010 6.735 -4.850 3.168 2.935 H1 FY1 26 FY1 H2 H2 H 0 1 N N N 21.542 -6.251 5.583 -6.755 -0.297 1.334 H2 FY1 27 FY1 H3 H3 H 0 1 N N N 28.566 2.151 6.748 0.726 -4.075 0.452 H3 FY1 28 FY1 H4 H4 H 0 1 N N N 27.388 1.055 7.547 0.102 -5.037 -0.909 H4 FY1 29 FY1 H5 H5 H 0 1 N N N 27.155 1.525 5.829 1.845 -5.032 -0.549 H5 FY1 30 FY1 H6 H6 H 0 1 N N N 24.672 0.150 4.321 -0.544 1.751 -2.085 H6 FY1 31 FY1 H7 H7 H 0 1 N N N 25.180 0.531 6.002 -0.859 -0.001 -2.060 H7 FY1 32 FY1 H8 H8 H 0 1 N N N 21.675 -0.423 5.049 1.466 2.595 -1.243 H8 FY1 33 FY1 H9 H9 H 0 1 N N N 20.232 3.525 5.924 4.160 0.051 0.872 H9 FY1 34 FY1 H10 H10 H 0 1 N N N 24.869 3.426 8.023 0.083 -1.741 -2.291 H10 FY1 35 FY1 H11 H11 H 0 1 N N N 25.212 1.687 7.732 -0.918 -2.930 -1.423 H11 FY1 36 FY1 H12 H12 H 0 1 N N N 24.288 -1.516 6.714 -1.358 1.104 0.515 H12 FY1 37 FY1 H13 H13 H 0 1 N N N 25.740 -3.660 5.959 -3.114 3.030 1.199 H13 FY1 38 FY1 H14 H14 H 0 1 N N N 23.567 -7.303 6.534 -6.668 1.512 2.999 H14 FY1 39 # 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 FY1 O17 C9 DOUB N N 1 FY1 O19 N16 DOUB N N 2 FY1 N16 O18 SING N N 3 FY1 N16 C15 SING N N 4 FY1 C9 C10 SING N N 5 FY1 C9 N8 SING N N 6 FY1 BR2 C4 SING N N 7 FY1 C15 C10 DOUB Y N 8 FY1 C15 C14 SING Y N 9 FY1 C5 C4 DOUB Y N 10 FY1 C5 C6 SING Y N 11 FY1 C10 C11 SING Y N 12 FY1 C7 C6 SING N N 13 FY1 C7 N8 SING N N 14 FY1 C4 C3 SING Y N 15 FY1 C6 C1 DOUB Y N 16 FY1 C14 C13 DOUB Y N 17 FY1 C3 C2 DOUB Y N 18 FY1 C1 C2 SING Y N 19 FY1 C1 O20 SING N N 20 FY1 C11 C12 DOUB Y N 21 FY1 C2 BR1 SING N N 22 FY1 O20 C21 SING N N 23 FY1 C13 C12 SING Y N 24 FY1 C8 O25 SING N N 25 FY1 O25 C21 SING N N 26 FY1 C12 H1 SING N N 27 FY1 C14 H2 SING N N 28 FY1 C8 H3 SING N N 29 FY1 C8 H4 SING N N 30 FY1 C8 H5 SING N N 31 FY1 C7 H6 SING N N 32 FY1 C7 H7 SING N N 33 FY1 C5 H8 SING N N 34 FY1 C3 H9 SING N N 35 FY1 C21 H10 SING N N 36 FY1 C21 H11 SING N N 37 FY1 N8 H12 SING N N 38 FY1 C11 H13 SING N N 39 FY1 C13 H14 SING N N 40 # 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 FY1 SMILES ACDLabs 12.01 "[N+]([O-])(c1c(cccc1)C(NCc2c(c(Br)cc(c2)Br)OCOC)=O)=O" FY1 InChI InChI 1.03 "InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)" FY1 InChIKey InChI 1.03 ZLGSUAWZOLKSNW-UHFFFAOYSA-N FY1 SMILES_CANONICAL CACTVS 3.385 "COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O" FY1 SMILES CACTVS 3.385 "COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O" FY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]" FY1 SMILES "OpenEye OEToolkits" 2.0.6 "COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[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 FY1 "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide" FY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3,5-bis(bromanyl)-2-(methoxymethoxy)phenyl]methyl]-2-nitro-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FY1 "Create component" 2018-04-23 RCSB FY1 "Initial release" 2018-08-08 RCSB #