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 
# 
