data_A1IZM
# 
_chem_comp.id                                    A1IZM 
_chem_comp.name                                  "[2,6-bis(fluoranyl)phenyl]-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 F2 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-23 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        295.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZM 
_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        9I7Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IZM O1  O1  O 0  1 N N N N N N 31.304 -14.877 -28.645 -1.317 3.101  0.183  O1  A1IZM 1  
A1IZM C1  C1  C 0  1 Y N N N N N 31.264 -15.524 -29.843 -1.360 1.743  0.123  C1  A1IZM 2  
A1IZM C2  C2  C 0  1 Y N N N N N 30.242 -15.293 -30.739 -0.188 1.014  0.117  C2  A1IZM 3  
A1IZM C3  C3  C 0  1 Y N N N N N 30.249 -15.924 -31.990 -0.236 -0.382 0.055  C3  A1IZM 4  
A1IZM C4  C4  C 0  1 Y N N N N N 31.331 -16.740 -32.340 -1.471 -1.033 0.000  C4  A1IZM 5  
A1IZM C5  C5  C 0  1 Y N N N N N 32.376 -16.904 -31.460 -2.638 -0.300 0.007  C5  A1IZM 6  
A1IZM C6  C6  C 0  1 Y N N N N N 32.352 -16.354 -30.183 -2.590 1.086  0.074  C6  A1IZM 7  
A1IZM O2  O2  O 0  1 N N N N N N 33.335 -16.502 -29.282 -3.742 1.804  0.086  O2  A1IZM 8  
A1IZM N1  N1  N 1  1 N N N N N N 33.458 -17.759 -31.887 -3.945 -0.992 -0.051 N1  A1IZM 9  
A1IZM O3  O3  O -1 1 N N N N N N 33.159 -18.786 -32.474 -3.989 -2.208 -0.105 O3  A1IZM 10 
A1IZM O4  O4  O 0  1 N N N N N N 34.606 -17.388 -31.645 -4.977 -0.345 -0.045 O4  A1IZM 11 
A1IZM C7  C7  C 0  1 N N N N N N 29.144 -15.736 -32.972 1.014  -1.165 0.047  C7  A1IZM 12 
A1IZM O5  O5  O 0  1 N N N N N N 28.309 -14.856 -32.856 0.971  -2.380 0.092  O5  A1IZM 13 
A1IZM C8  C8  C 0  1 Y N N N N N 29.130 -16.534 -34.247 2.316  -0.476 -0.015 C8  A1IZM 14 
A1IZM C9  C9  C 0  1 Y N N N N N 28.606 -17.796 -34.330 3.020  -0.192 1.162  C9  A1IZM 15 
A1IZM F1  F1  F 0  1 N N N N N N 28.009 -18.281 -33.235 2.508  -0.550 2.360  F1  A1IZM 16 
A1IZM C10 C10 C 0  1 Y N N N N N 28.587 -18.537 -35.508 4.240  0.454  1.094  C10 A1IZM 17 
A1IZM C11 C11 C 0  1 Y N N N N N 29.157 -17.992 -36.643 4.766  0.821  -0.132 C11 A1IZM 18 
A1IZM C12 C12 C 0  1 Y N N N N N 29.754 -16.741 -36.608 4.077  0.545  -1.300 C12 A1IZM 19 
A1IZM C13 C13 C 0  1 Y N N N N N 29.721 -16.032 -35.414 2.859  -0.106 -1.251 C13 A1IZM 20 
A1IZM F2  F2  F 0  1 N N N N N N 30.386 -14.849 -35.319 2.191  -0.379 -2.393 F2  A1IZM 21 
A1IZM H1  H1  H 0  1 N N N N N N 32.071 -15.156 -28.159 -1.285 3.532  -0.682 H1  A1IZM 22 
A1IZM H2  H2  H 0  1 N N N N N N 29.435 -14.625 -30.476 0.765  1.522  0.159  H2  A1IZM 23 
A1IZM H3  H3  H 0  1 N N N N N N 31.346 -17.239 -33.298 -1.511 -2.112 -0.047 H3  A1IZM 24 
A1IZM H4  H4  H 0  1 N N N N N N 34.110 -16.843 -29.712 -4.061 2.050  -0.793 H4  A1IZM 25 
A1IZM H5  H6  H 0  1 N N N N N N 28.136 -19.518 -35.535 4.784  0.674  2.001  H5  A1IZM 26 
A1IZM H6  H7  H 0  1 N N N N N N 29.137 -18.548 -37.569 5.719  1.325  -0.177 H6  A1IZM 27 
A1IZM H7  H8  H 0  1 N N N N N N 30.231 -16.329 -37.485 4.495  0.835  -2.252 H7  A1IZM 28 
# 
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 
A1IZM O1  C1  SING N N 1  
A1IZM C1  C2  DOUB Y N 2  
A1IZM C2  C3  SING Y N 3  
A1IZM C3  C4  DOUB Y N 4  
A1IZM C4  C5  SING Y N 5  
A1IZM C5  C6  DOUB Y N 6  
A1IZM C6  O2  SING N N 7  
A1IZM C5  N1  SING N N 8  
A1IZM N1  O3  SING N N 9  
A1IZM N1  O4  DOUB N N 10 
A1IZM C3  C7  SING N N 11 
A1IZM C7  O5  DOUB N N 12 
A1IZM C7  C8  SING N N 13 
A1IZM C8  C9  DOUB Y N 14 
A1IZM C9  F1  SING N N 15 
A1IZM C9  C10 SING Y N 16 
A1IZM C10 C11 DOUB Y N 17 
A1IZM C11 C12 SING Y N 18 
A1IZM C12 C13 DOUB Y N 19 
A1IZM C13 F2  SING N N 20 
A1IZM C1  C6  SING Y N 21 
A1IZM C8  C13 SING Y N 22 
A1IZM O1  H1  SING N N 23 
A1IZM C2  H2  SING N N 24 
A1IZM C4  H3  SING N N 25 
A1IZM O2  H4  SING N N 26 
A1IZM C10 H5  SING N N 27 
A1IZM C11 H6  SING N N 28 
A1IZM C12 H7  SING N N 29 
# 
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 
A1IZM InChI            InChI                1.06  "InChI=1S/C13H7F2NO5/c14-7-2-1-3-8(15)11(7)12(18)6-4-9(16(20)21)13(19)10(17)5-6/h1-5,17,19H" 
A1IZM InChIKey         InChI                1.06  IGCMBTUXZXDHQQ-UHFFFAOYSA-N                                                                  
A1IZM SMILES_CANONICAL CACTVS               3.385 "Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2c(F)cccc2F"                                                
A1IZM SMILES           CACTVS               3.385 "Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2c(F)cccc2F"                                                
A1IZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F"                                          
A1IZM SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)F)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-])F"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IZM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[2,6-bis(fluoranyl)phenyl]-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZM "Create component"   2025-01-23 PDBE 
A1IZM "Modify coordinates" 2025-02-07 PDBE 
A1IZM "Initial release"    2025-10-22 RCSB 
# 
