data_A1LZO
# 
_chem_comp.id                                    A1LZO 
_chem_comp.name                                  "2-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        254.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LZO 
_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        8YTO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LZO C10  C1  C 0 1 N N N N N N -10.373 18.598 -27.320 1.640  -0.268 -0.134 C10  A1LZO 1  
A1LZO N12  N1  N 0 1 N N N N N N -10.343 19.890 -27.139 2.954  -0.094 -0.377 N12  A1LZO 2  
A1LZO C01  C2  C 0 1 Y N N N N N -8.967  17.897 -31.379 -2.442 -2.107 0.136  C01  A1LZO 3  
A1LZO C02  C3  C 0 1 Y N N N N N -8.810  16.572 -31.705 -3.274 -1.002 0.250  C02  A1LZO 4  
A1LZO C03  C4  C 0 1 Y N N N N N -8.694  15.663 -30.630 -2.815 0.251  -0.131 C03  A1LZO 5  
A1LZO C04  C5  C 0 1 Y N N N N N -8.784  16.065 -29.298 -1.533 0.395  -0.623 C04  A1LZO 6  
A1LZO C05  C6  C 0 1 Y N N N N N -8.941  17.405 -28.983 -0.706 -0.707 -0.736 C05  A1LZO 7  
A1LZO C06  C7  C 0 1 Y N N N N N -9.026  18.316 -30.047 -1.160 -1.957 -0.356 C06  A1LZO 8  
A1LZO C08  C8  C 0 1 N N N N N N -11.209 22.145 -26.605 5.274  0.326  0.195  C08  A1LZO 9  
A1LZO C09  C9  C 0 1 N N N N N N -9.018  17.903 -27.576 0.693  -0.547 -1.273 C09  A1LZO 10 
A1LZO C18  C10 C 0 1 N N N N N N -11.535 20.668 -26.866 3.875  0.171  0.731  C18  A1LZO 11 
A1LZO N11  N2  N 0 1 N N N N N N -8.527  14.219 -30.900 -3.700 1.431  -0.011 N11  A1LZO 12 
A1LZO O07  O1  O 0 1 N N N N N N -8.794  16.181 -32.985 -4.536 -1.147 0.734  O07  A1LZO 13 
A1LZO O13  O2  O 0 1 N N N N N N -10.023 22.506 -26.683 5.481  0.226  -0.991 O13  A1LZO 14 
A1LZO O14  O3  O 0 1 N N N N N N -12.181 22.873 -26.351 6.291  0.576  1.035  O14  A1LZO 15 
A1LZO O15  O4  O 0 1 N N N N N N -8.664  13.435 -29.937 -3.297 2.531  -0.346 O15  A1LZO 16 
A1LZO O16  O5  O 0 1 N N N N N N -8.235  13.835 -32.047 -4.831 1.303  0.422  O16  A1LZO 17 
A1LZO O17  O6  O 0 1 N N N N N N -11.437 17.952 -27.308 1.219  -0.206 1.002  O17  A1LZO 18 
A1LZO H121 H1  H 0 0 N N N N N N -9.463  20.362 -27.191 3.289  -0.143 -1.285 H121 A1LZO 19 
A1LZO H011 H2  H 0 0 N N N N N N -9.046  18.630 -32.168 -2.795 -3.082 0.437  H011 A1LZO 20 
A1LZO H041 H3  H 0 0 N N N N N N -8.731  15.329 -28.509 -1.175 1.370  -0.920 H041 A1LZO 21 
A1LZO H061 H4  H 0 0 N N N N N N -9.140  19.368 -29.831 -0.511 -2.816 -0.441 H061 A1LZO 22 
A1LZO H091 H5  H 0 0 N N N N N N -8.911  17.054 -26.885 0.718  0.284  -1.978 H091 A1LZO 23 
A1LZO H092 H6  H 0 0 N N N N N N -8.204  18.622 -27.402 0.995  -1.463 -1.780 H092 A1LZO 24 
A1LZO H182 H7  H 0 0 N N N N N N -12.209 20.601 -27.732 3.577  1.088  1.240  H182 A1LZO 25 
A1LZO H181 H8  H 0 0 N N N N N N -12.035 20.252 -25.979 3.845  -0.661 1.435  H181 A1LZO 26 
A1LZO H071 H9  H 0 0 N N N N N N -8.595  15.253 -33.031 -4.602 -1.049 1.694  H071 A1LZO 27 
A1LZO H1   H10 H 0 1 N N N N N N -11.883 23.766 -26.222 7.171  0.667  0.644  H1   A1LZO 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 
A1LZO O07 C02  SING N N 1  
A1LZO O16 N11  DOUB N N 2  
A1LZO C02 C01  DOUB Y N 3  
A1LZO C02 C03  SING Y N 4  
A1LZO C01 C06  SING Y N 5  
A1LZO N11 C03  SING N N 6  
A1LZO N11 O15  DOUB N N 7  
A1LZO C03 C04  DOUB Y N 8  
A1LZO C06 C05  DOUB Y N 9  
A1LZO C04 C05  SING Y N 10 
A1LZO C05 C09  SING N N 11 
A1LZO C09 C10  SING N N 12 
A1LZO C10 O17  DOUB N N 13 
A1LZO C10 N12  SING N N 14 
A1LZO N12 C18  SING N N 15 
A1LZO C18 C08  SING N N 16 
A1LZO O13 C08  DOUB N N 17 
A1LZO C08 O14  SING N N 18 
A1LZO N12 H121 SING N N 19 
A1LZO C01 H011 SING N N 20 
A1LZO C04 H041 SING N N 21 
A1LZO C06 H061 SING N N 22 
A1LZO C09 H091 SING N N 23 
A1LZO C09 H092 SING N N 24 
A1LZO C18 H182 SING N N 25 
A1LZO C18 H181 SING N N 26 
A1LZO O07 H071 SING N N 27 
A1LZO O14 H1   SING N N 28 
# 
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 
A1LZO InChI            InChI                1.06  "InChI=1S/C10H10N2O6/c13-8-2-1-6(3-7(8)12(17)18)4-9(14)11-5-10(15)16/h1-3,13H,4-5H2,(H,11,14)(H,15,16)" 
A1LZO InChIKey         InChI                1.06  GTYVYDYXIPPDBJ-UHFFFAOYSA-N                                                                             
A1LZO SMILES_CANONICAL CACTVS               3.385 "OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O"                                                                  
A1LZO SMILES           CACTVS               3.385 "OC(=O)CNC(=O)Cc1ccc(O)c(c1)[N](=O)=O"                                                                  
A1LZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O"                                                                    
A1LZO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CC(=O)NCC(=O)O)N(=O)=O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1LZO 
_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-[2-(3-nitro-4-oxidanyl-phenyl)ethanoylamino]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LZO "Create component" 2024-03-27 PDBJ 
A1LZO "Initial release"  2024-07-03 RCSB 
# 
