data_A1L81
# 
_chem_comp.id                                    A1L81 
_chem_comp.name                                  "6-[2-(3,5-dinitro-4-oxidanyl-phenyl)ethanoylamino]hexanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2025-04-08 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        357.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L81 
_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        9UDO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L81 C10  C1  C 0 1 N N N N N N -23.237 15.341 -2.095 -0.298  -0.006 -0.568 C10  A1L81 1  
A1L81 N12  N1  N 0 1 N N N N N N -23.644 15.177 -3.417 -1.599  -0.008 -0.918 N12  A1L81 2  
A1L81 C20  C2  C 0 1 N N N N N N -23.882 13.762 -5.541 -4.016  -0.005 -0.543 C20  A1L81 3  
A1L81 C21  C3  C 0 1 N N N N N N -22.400 13.953 -5.996 -5.099  0.002  0.538  C21  A1L81 4  
A1L81 C22  C4  C 0 1 N N N N N N -21.933 11.458 -6.573 -7.562  0.005  0.959  C22  A1L81 5  
A1L81 C01  C5  C 0 1 Y N N N N N -18.907 16.940 -1.838 4.011   1.219  -0.084 C01  A1L81 6  
A1L81 C02  C6  C 0 1 Y N N N N N -18.709 17.065 -3.212 4.656   0.002  0.227  C02  A1L81 7  
A1L81 C03  C7  C 0 1 Y N N N N N -19.834 17.070 -4.035 4.013   -1.217 -0.078 C03  A1L81 8  
A1L81 C04  C8  C 0 1 Y N N N N N -21.111 16.955 -3.507 2.744   -1.202 -0.686 C04  A1L81 9  
A1L81 C05  C9  C 0 1 Y N N N N N -21.326 16.838 -2.125 2.128   -0.004 -0.983 C05  A1L81 10 
A1L81 C06  C10 C 0 1 Y N N N N N -20.195 16.822 -1.309 2.742   1.197  -0.691 C06  A1L81 11 
A1L81 C09  C11 C 0 1 N N N N N N -22.705 16.693 -1.581 0.769   -0.007 -1.633 C09  A1L81 12 
A1L81 C18  C12 C 0 1 N N N N N N -24.139 13.903 -3.998 -2.636  -0.001 0.117  C18  A1L81 13 
A1L81 C19  C13 C 0 1 N N N N N N -21.476 12.717 -5.827 -6.479  -0.002 -0.123 C19  A1L81 14 
A1L81 C23  C14 C 0 1 N N N N N N -20.861 10.319 -6.566 -8.921  0.001  0.308  C23  A1L81 15 
A1L81 N08  N2  N 1 1 N N N N N N -17.771 16.922 -0.869 4.601   2.387  0.203  N08  A1L81 16 
A1L81 N11  N3  N 1 1 N N N N N N -19.769 17.194 -5.531 4.609   -2.383 0.209  N11  A1L81 17 
A1L81 O07  O1  O 0 1 N N N N N N -17.437 17.184 -3.764 5.873   0.005  0.810  O07  A1L81 18 
A1L81 O13  O2  O 0 1 N N N N N N -17.993 16.546 0.259  4.041   3.435  -0.067 O13  A1L81 19 
A1L81 O14  O3  O 0 1 N N N N N N -16.691 17.277 -1.265 5.697   2.401  0.734  O14  A1L81 20 
A1L81 O15  O4  O 0 1 N N N N N N -20.431 16.381 -6.127 4.051   -3.433 -0.056 O15  A1L81 21 
A1L81 O16  O5  O 0 1 N N N N N N -19.096 18.043 -6.040 5.707   -2.393 0.734  O16  A1L81 22 
A1L81 O17  O6  O 0 1 N N N N N N -23.242 14.395 -1.319 0.015   0.002  0.604  O17  A1L81 23 
A1L81 O24  O7  O 0 1 N N N N N N -21.281 9.142  -6.647 -9.014  -0.007 -0.896 O24  A1L81 24 
A1L81 O25  O8  O 0 1 N N N N N N -19.658 10.657 -6.477 -10.028 0.006  1.067  O25  A1L81 25 
A1L81 H121 H1  H 0 0 N N N N N N -23.600 15.975 -4.018 -1.850  -0.014 -1.855 H121 A1L81 26 
A1L81 H202 H2  H 0 0 N N N N N N -24.204 12.756 -5.848 -4.122  -0.899 -1.157 H202 A1L81 27 
A1L81 H201 H3  H 0 0 N N N N N N -24.495 14.516 -6.057 -4.122  0.881  -1.170 H201 A1L81 28 
A1L81 H212 H4  H 0 0 N N N N N N -21.971 14.778 -5.409 -4.993  -0.883 1.164  H212 A1L81 29 
A1L81 H211 H5  H 0 0 N N N N N N -22.407 14.226 -7.062 -4.993  0.896  1.152  H211 A1L81 30 
A1L81 H222 H6  H 0 0 N N N N N N -22.849 11.080 -6.094 -7.456  -0.880 1.585  H222 A1L81 31 
A1L81 H221 H7  H 0 0 N N N N N N -22.150 11.729 -7.617 -7.456  0.900  1.573  H221 A1L81 32 
A1L81 H041 H8  H 0 0 N N N N N N -21.960 16.955 -4.175 2.250   -2.133 -0.921 H041 A1L81 33 
A1L81 H061 H9  H 0 0 N N N N N N -20.318 16.716 -0.241 2.245   2.126  -0.931 H061 A1L81 34 
A1L81 H092 H10 H 0 0 N N N N N N -22.683 16.699 -0.481 0.664   -0.898 -2.251 H092 A1L81 35 
A1L81 H091 H11 H 0 0 N N N N N N -23.343 17.514 -1.940 0.661   0.882  -2.255 H091 A1L81 36 
A1L81 H182 H12 H 0 0 N N N N N N -23.635 13.070 -3.486 -2.530  -0.887 0.744  H182 A1L81 37 
A1L81 H181 H13 H 0 0 N N N N N N -25.223 13.840 -3.821 -2.530  0.893  0.731  H181 A1L81 38 
A1L81 H192 H14 H 0 0 N N N N N N -20.475 12.987 -6.195 -6.585  0.884  -0.749 H192 A1L81 39 
A1L81 H191 H15 H 0 0 N N N N N N -21.420 12.477 -4.755 -6.585  -0.896 -0.737 H191 A1L81 40 
A1L81 H071 H16 H 0 0 N N N N N N -17.507 17.258 -4.709 5.847   0.007  1.776  H071 A1L81 41 
A1L81 H3   H19 H 0 1 N N N N N N -19.110 9.881  -6.480 -10.877 0.003  0.605  H3   A1L81 42 
A1L81 H1   H18 H 0 1 N N N N N N -16.058 17.214 -0.559 6.083   3.268  0.921  H1   A1L81 43 
A1L81 H2   H20 H 0 1 N N N N N N -19.164 17.977 -6.985 6.097   -3.258 0.922  H2   A1L81 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 
A1L81 C01 C02  DOUB Y N 1  
A1L81 C01 C06  SING Y N 2  
A1L81 C01 N08  SING N N 3  
A1L81 C02 C03  SING Y N 4  
A1L81 C02 O07  SING N N 5  
A1L81 C03 C04  DOUB Y N 6  
A1L81 C03 N11  SING N N 7  
A1L81 C04 C05  SING Y N 8  
A1L81 C05 C06  DOUB Y N 9  
A1L81 C05 C09  SING N N 10 
A1L81 N08 O13  DOUB N N 11 
A1L81 N08 O14  SING N N 12 
A1L81 C09 C10  SING N N 13 
A1L81 C10 N12  SING N N 14 
A1L81 C10 O17  DOUB N N 15 
A1L81 N11 O15  DOUB N N 16 
A1L81 N11 O16  SING N N 17 
A1L81 C18 N12  SING N N 18 
A1L81 C18 C20  SING N N 19 
A1L81 C21 C19  SING N N 20 
A1L81 C19 C22  SING N N 21 
A1L81 C20 C21  SING N N 22 
A1L81 C22 C23  SING N N 23 
A1L81 C23 O24  DOUB N N 24 
A1L81 C23 O25  SING N N 25 
A1L81 N12 H121 SING N N 26 
A1L81 C20 H202 SING N N 27 
A1L81 C20 H201 SING N N 28 
A1L81 C21 H212 SING N N 29 
A1L81 C21 H211 SING N N 30 
A1L81 C22 H222 SING N N 31 
A1L81 C22 H221 SING N N 32 
A1L81 C04 H041 SING N N 33 
A1L81 C06 H061 SING N N 34 
A1L81 C09 H092 SING N N 35 
A1L81 C09 H091 SING N N 36 
A1L81 C18 H182 SING N N 37 
A1L81 C18 H181 SING N N 38 
A1L81 C19 H192 SING N N 39 
A1L81 C19 H191 SING N N 40 
A1L81 O07 H071 SING N N 41 
A1L81 O25 H3   SING N N 42 
A1L81 O14 H1   SING N N 43 
A1L81 O16 H2   SING N N 44 
# 
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 
A1L81 InChI            InChI                1.06  "InChI=1S/C14H17N3O8/c18-12(15-5-3-1-2-4-13(19)20)8-9-6-10(16(22)23)14(21)11(7-9)17(24)25/h6-7H,1-5,8H2,(H3-2,15,18,19,20,21,22,23,24,25)/p+2" 
A1L81 InChIKey         InChI                1.06  QPRRCFGXTFIQKQ-UHFFFAOYSA-P                                                                                                                    
A1L81 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+](O)=O)[N+](O)=O"                                                                                          
A1L81 SMILES           CACTVS               3.385 "OC(=O)CCCCCNC(=O)Cc1cc(c(O)c(c1)[N+](O)=O)[N+](O)=O"                                                                                          
A1L81 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1[N+](=O)O)O)[N+](=O)O)CC(=O)NCCCCCC(=O)O"                                                                                          
A1L81 SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(cc(c(c1[N+](=O)O)O)[N+](=O)O)CC(=O)NCCCCCC(=O)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1L81 
_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        "oxidanyl-oxidanylidene-[2-oxidanyl-5-[2-oxidanylidene-2-[(6-oxidanyl-6-oxidanylidene-hexyl)amino]ethyl]-3-[oxidanyl(oxidanylidene)azaniumyl]phenyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L81 "Create component" 2025-04-08 PDBJ 
A1L81 "Modify atom id"   2025-10-30 PDBJ 
A1L81 "Initial release"  2025-11-05 RCSB 
# 
