data_A1I1G
# 
_chem_comp.id                                    A1I1G 
_chem_comp.name                                  "pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_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                        373.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I1G 
_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        9I80 
_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 
A1I1G O1  O1  O 0  1 N N N N N N 48.213 -10.353 -13.162 -4.325 2.991  0.775  O1  A1I1G 1  
A1I1G C1  C1  C 0  1 Y N N N N N 49.298 -10.284 -14.056 -4.189 1.664  0.507  C1  A1I1G 2  
A1I1G C2  C2  C 0  1 Y N N N N N 49.465 -9.363  -15.038 -2.949 1.065  0.600  C2  A1I1G 3  
A1I1G C3  C3  C 0  1 Y N N N N N 50.614 -9.372  -15.862 -2.813 -0.300 0.323  C3  A1I1G 4  
A1I1G C4  C4  C 0  1 Y N N N N N 51.461 -10.466 -15.842 -3.934 -1.049 -0.047 C4  A1I1G 5  
A1I1G C5  C5  C 0  1 Y N N N N N 51.184 -11.482 -14.963 -5.168 -0.444 -0.138 C5  A1I1G 6  
A1I1G C6  C6  C 0  1 Y N N N N N 50.119 -11.405 -14.052 -5.304 0.909  0.142  C6  A1I1G 7  
A1I1G O2  O2  O 0  1 N N N N N N 49.862 -12.344 -13.161 -6.523 1.500  0.056  O2  A1I1G 8  
A1I1G N1  N1  N 1  1 N N N N N N 52.073 -12.599 -14.938 -6.353 -1.239 -0.531 N1  A1I1G 9  
A1I1G O3  O3  O -1 1 N N N N N N 52.685 -12.909 -15.967 -6.237 -2.427 -0.772 O3  A1I1G 10 
A1I1G O4  O4  O 0  1 N N N N N N 52.126 -13.301 -13.934 -7.445 -0.705 -0.612 O4  A1I1G 11 
A1I1G C7  C7  C 0  1 N N N N N N 50.871 -8.275  -16.813 -1.491 -0.946 0.421  C7  A1I1G 12 
A1I1G O5  O5  O 0  1 N N N N N N 50.448 -7.122  -16.639 -1.405 -2.100 0.794  O5  A1I1G 13 
A1I1G C8  C8  C 0  1 Y N N N N N 51.809 -8.430  -17.971 -0.272 -0.191 0.066  C8  A1I1G 14 
A1I1G C9  C9  C 0  1 Y N N N N N 51.683 -9.518  -18.835 0.986  -0.741 0.306  C9  A1I1G 15 
A1I1G C10 C10 C 0  1 Y N N N N N 52.489 -9.591  -19.947 2.131  -0.022 -0.032 C10 A1I1G 16 
A1I1G C11 C11 C 0  1 Y N N N N N 53.465 -8.627  -20.176 2.011  1.244  -0.610 C11 A1I1G 17 
A1I1G C12 C12 C 0  1 Y N N N N N 53.653 -7.576  -19.295 0.762  1.784  -0.845 C12 A1I1G 18 
A1I1G C13 C13 C 0  1 Y N N N N N 52.823 -7.483  -18.167 -0.377 1.075  -0.518 C13 A1I1G 19 
A1I1G C14 C14 C 0  1 N N N N N N 52.316 -10.761 -20.852 3.468  -0.598 0.219  C14 A1I1G 20 
A1I1G O6  O6  O 0  1 N N N N N N 53.143 -11.158 -21.655 3.570  -1.699 0.722  O6  A1I1G 21 
A1I1G O7  O7  O 0  1 N N N N N N 51.193 -11.434 -20.633 4.574  0.099  -0.108 O7  A1I1G 22 
A1I1G C15 C15 C 0  1 N N N N N N 50.728 -12.307 -21.759 5.854  -0.529 0.167  C15 A1I1G 23 
A1I1G C16 C16 C 0  1 N N N N N N 50.922 -13.710 -21.268 6.984  0.405  -0.269 C16 A1I1G 24 
A1I1G C17 C17 C 0  1 N N N N N N 49.741 -14.633 -21.570 8.333  -0.255 0.021  C17 A1I1G 25 
A1I1G C18 C18 C 0  1 N N N N N N 49.220 -15.311 -20.348 9.463  0.679  -0.415 C18 A1I1G 26 
A1I1G C19 C19 C 0  1 N N N N N N 49.264 -16.782 -20.387 10.812 0.018  -0.125 C19 A1I1G 27 
A1I1G H1  H1  H 0  1 N N N N N N 48.334 -11.088 -12.573 -4.209 3.562  0.004  H1  A1I1G 28 
A1I1G H2  H2  H 0  1 N N N N N N 48.707 -8.610  -15.193 -2.086 1.647  0.886  H2  A1I1G 29 
A1I1G H3  H3  H 0  1 N N N N N N 52.316 -10.518 -16.500 -3.832 -2.103 -0.262 H3  A1I1G 30 
A1I1G H4  H4  H 0  1 N N N N N N 50.573 -12.974 -13.151 -6.726 1.859  -0.819 H4  A1I1G 31 
A1I1G H5  H6  H 0  1 N N N N N N 50.960 -10.295 -18.633 1.073  -1.721 0.753  H5  A1I1G 32 
A1I1G H6  H7  H 0  1 N N N N N N 54.087 -8.700  -21.056 2.897  1.803  -0.873 H6  A1I1G 33 
A1I1G H7  H8  H 0  1 N N N N N N 54.424 -6.841  -19.472 0.675  2.764  -1.291 H7  A1I1G 34 
A1I1G H8  H9  H 0  1 N N N N N N 52.965 -6.685  -17.453 -1.350 1.502  -0.709 H8  A1I1G 35 
A1I1G H10 H10 H 0  1 N N N N N N 49.667 -12.119 -21.982 5.938  -0.727 1.236  H10 A1I1G 36 
A1I1G H9  H11 H 0  1 N N N N N N 51.330 -12.127 -22.662 5.925  -1.467 -0.383 H9  A1I1G 37 
A1I1G H11 H12 H 0  1 N N N N N N 51.820 -14.126 -21.749 6.899  0.604  -1.338 H11 A1I1G 38 
A1I1G H12 H13 H 0  1 N N N N N N 51.070 -13.680 -20.178 6.913  1.344  0.281  H12 A1I1G 39 
A1I1G H14 H14 H 0  1 N N N N N N 48.931 -14.036 -22.015 8.418  -0.454 1.090  H14 A1I1G 40 
A1I1G H13 H15 H 0  1 N N N N N N 50.067 -15.400 -22.287 8.404  -1.194 -0.529 H13 A1I1G 41 
A1I1G H15 H16 H 0  1 N N N N N N 49.819 -14.974 -19.489 9.378  0.877  -1.484 H15 A1I1G 42 
A1I1G H16 H17 H 0  1 N N N N N N 48.173 -15.004 -20.208 9.392  1.617  0.135  H16 A1I1G 43 
A1I1G H18 H18 H 0  1 N N N N N N 48.861 -17.186 -19.447 11.617 0.683  -0.436 H18 A1I1G 44 
A1I1G H17 H19 H 0  1 N N N N N N 48.659 -17.145 -21.231 10.897 -0.181 0.944  H17 A1I1G 45 
A1I1G H19 H20 H 0  1 N N N N N N 50.305 -17.114 -20.513 10.883 -0.921 -0.675 H19 A1I1G 46 
# 
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 
A1I1G O1  C1  SING N N 1  
A1I1G C1  C2  DOUB Y N 2  
A1I1G C2  C3  SING Y N 3  
A1I1G C3  C4  DOUB Y N 4  
A1I1G C4  C5  SING Y N 5  
A1I1G C5  C6  DOUB Y N 6  
A1I1G C6  O2  SING N N 7  
A1I1G C5  N1  SING N N 8  
A1I1G N1  O3  SING N N 9  
A1I1G N1  O4  DOUB N N 10 
A1I1G C3  C7  SING N N 11 
A1I1G C7  O5  DOUB N N 12 
A1I1G C7  C8  SING N N 13 
A1I1G C8  C9  DOUB Y N 14 
A1I1G C9  C10 SING Y N 15 
A1I1G C10 C11 DOUB Y N 16 
A1I1G C11 C12 SING Y N 17 
A1I1G C12 C13 DOUB Y N 18 
A1I1G C10 C14 SING N N 19 
A1I1G C14 O6  DOUB N N 20 
A1I1G C14 O7  SING N N 21 
A1I1G O7  C15 SING N N 22 
A1I1G C15 C16 SING N N 23 
A1I1G C16 C17 SING N N 24 
A1I1G C17 C18 SING N N 25 
A1I1G C18 C19 SING N N 26 
A1I1G C1  C6  SING Y N 27 
A1I1G C8  C13 SING Y N 28 
A1I1G O1  H1  SING N N 29 
A1I1G C2  H2  SING N N 30 
A1I1G C4  H3  SING N N 31 
A1I1G O2  H4  SING N N 32 
A1I1G C9  H5  SING N N 33 
A1I1G C11 H6  SING N N 34 
A1I1G C12 H7  SING N N 35 
A1I1G C13 H8  SING N N 36 
A1I1G C15 H10 SING N N 37 
A1I1G C15 H9  SING N N 38 
A1I1G C16 H11 SING N N 39 
A1I1G C16 H12 SING N N 40 
A1I1G C17 H14 SING N N 41 
A1I1G C17 H13 SING N N 42 
A1I1G C18 H15 SING N N 43 
A1I1G C18 H16 SING N N 44 
A1I1G C19 H18 SING N N 45 
A1I1G C19 H17 SING N N 46 
A1I1G C19 H19 SING N N 47 
# 
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 
A1I1G InChI            InChI                1.06  "InChI=1S/C19H19NO7/c1-2-3-4-8-27-19(24)13-7-5-6-12(9-13)17(22)14-10-15(20(25)26)18(23)16(21)11-14/h5-7,9-11,21,23H,2-4,8H2,1H3" 
A1I1G InChIKey         InChI                1.06  DGTBONDMAXKVIM-UHFFFAOYSA-N                                                                                                      
A1I1G SMILES_CANONICAL CACTVS               3.385 "CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O"                                                                         
A1I1G SMILES           CACTVS               3.385 "CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O"                                                                         
A1I1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]"                                                                         
A1I1G SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCOC(=O)c1cccc(c1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]"                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1I1G 
_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        "pentyl 3-[3-nitro-4,5-bis(oxidanyl)phenyl]carbonylbenzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I1G "Create component" 2025-02-07 PDBE 
A1I1G "Initial release"  2025-10-22 RCSB 
# 
