data_A1IZ5
# 
_chem_comp.id                                    A1IZ5 
_chem_comp.name                                  "2-[[5-[3-[4-(hydroxymethyl)-3-nitro-phenyl]-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 N4 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        414.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZ5 
_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        9I4H 
_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 
A1IZ5 C10 C1  C 0 1 Y N N N N N -24.790 24.462 -5.974  -2.034 0.249  0.002  C10 A1IZ5 1  
A1IZ5 C11 C2  C 0 1 Y N N N N N -23.680 24.312 -5.153  -1.377 -0.988 0.008  C11 A1IZ5 2  
A1IZ5 C12 C3  C 0 1 Y N N N N N -23.170 25.393 -4.456  0.099  -1.051 0.006  C12 A1IZ5 3  
A1IZ5 C13 C4  C 0 1 Y N N N N N -22.851 26.637 -4.976  0.964  0.006  0.005  C13 A1IZ5 4  
A1IZ5 C14 C5  C 0 1 Y N N N N N -22.375 27.391 -3.918  2.246  -0.604 0.004  C14 A1IZ5 5  
A1IZ5 C15 C6  C 0 1 Y N N N N N -21.958 28.708 -3.949  3.561  0.086  0.003  C15 A1IZ5 6  
A1IZ5 C16 C7  C 0 1 Y N N N N N -22.677 29.642 -4.678  3.620  1.478  0.008  C16 A1IZ5 7  
A1IZ5 C17 C8  C 0 1 Y N N N N N -22.272 30.967 -4.690  4.844  2.115  0.007  C17 A1IZ5 8  
A1IZ5 C18 C9  C 0 1 Y N N N N N -21.157 31.352 -3.963  6.012  1.373  -0.000 C18 A1IZ5 9  
A1IZ5 C19 C10 C 0 1 N N N N N N -20.712 32.811 -3.967  7.346  2.073  -0.002 C19 A1IZ5 10 
A1IZ5 C21 C11 C 0 1 Y N N N N N -20.449 30.417 -3.222  5.959  -0.009 -0.005 C21 A1IZ5 11 
A1IZ5 C25 C12 C 0 1 Y N N N N N -20.850 29.093 -3.213  4.740  -0.656 0.002  C25 A1IZ5 12 
A1IZ5 C02 C13 C 0 1 N N N N N N -24.447 18.215 -9.110  -7.972 2.169  -0.009 C02 A1IZ5 13 
A1IZ5 C04 C14 C 0 1 N N N N N N -25.454 18.740 -8.106  -7.599 0.709  -0.003 C04 A1IZ5 14 
A1IZ5 C06 C15 C 0 1 N N N N N N -25.376 21.102 -7.345  -5.573 -0.644 0.007  C06 A1IZ5 15 
A1IZ5 C08 C16 C 0 1 Y N N N N N -24.730 22.231 -6.545  -4.102 -0.776 0.011  C08 A1IZ5 16 
A1IZ5 C28 C17 C 0 1 Y N N N N N -23.090 23.068 -5.022  -2.136 -2.161 0.015  C28 A1IZ5 17 
A1IZ5 C29 C18 C 0 1 Y N N N N N -23.622 22.002 -5.725  -3.521 -2.051 0.017  C29 A1IZ5 18 
A1IZ5 N05 N1  N 0 1 N N N N N N -24.797 19.775 -7.345  -6.140 0.578  0.001  N05 A1IZ5 19 
A1IZ5 N09 N2  N 0 1 Y N N N N N -25.276 23.431 -6.645  -3.344 0.315  0.009  N09 A1IZ5 20 
A1IZ5 N22 N3  N 2 1 N N N N N N -19.281 30.819 -2.461  7.213  -0.796 -0.012 N22 A1IZ5 21 
A1IZ5 N26 N4  N 0 1 Y N N N N N -22.415 26.650 -2.826  2.038  -1.898 0.005  N26 A1IZ5 22 
A1IZ5 O01 O1  O 0 1 N N N N N N -24.439 16.992 -9.384  -9.265 2.532  -0.014 O01 A1IZ5 23 
A1IZ5 O03 O2  O 0 1 N N N N N N -23.638 19.016 -9.655  -7.108 3.014  -0.010 O03 A1IZ5 24 
A1IZ5 O07 O3  O 0 1 N N N N N N -26.368 21.304 -7.963  -6.273 -1.639 0.009  O07 A1IZ5 25 
A1IZ5 O20 O4  O 0 1 N N N N N N -21.837 33.612 -3.726  7.142  3.488  0.004  O20 A1IZ5 26 
A1IZ5 O23 O5  O 0 1 N N N N N N -19.399 31.151 -1.339  7.168  -2.013 -0.016 O23 A1IZ5 27 
A1IZ5 O24 O6  O 0 1 N N N N N N -18.220 30.807 -2.968  8.289  -0.227 -0.013 O24 A1IZ5 28 
A1IZ5 O27 O7  O 0 1 Y N N N N N -22.895 25.422 -3.143  0.859  -2.162 0.011  O27 A1IZ5 29 
A1IZ5 O30 O8  O 0 1 N N N N N N -23.017 20.749 -5.591  -4.300 -3.162 0.020  O30 A1IZ5 30 
A1IZ5 H1  H1  H 0 1 N N N N N N -25.261 25.430 -6.065  -1.454 1.160  -0.003 H1  A1IZ5 31 
A1IZ5 H2  H2  H 0 1 N N N N N N -22.954 26.955 -6.003  0.728  1.060  0.004  H2  A1IZ5 32 
A1IZ5 H3  H3  H 0 1 N N N N N N -23.551 29.338 -5.235  2.708  2.058  0.013  H3  A1IZ5 33 
A1IZ5 H4  H4  H 0 1 N N N N N N -22.823 31.697 -5.264  4.891  3.194  0.010  H4  A1IZ5 34 
A1IZ5 H5  H5  H 0 1 N N N N N N -19.963 32.974 -3.178  7.910  1.784  0.886  H5  A1IZ5 35 
A1IZ5 H6  H6  H 0 1 N N N N N N -20.276 33.065 -4.945  7.904  1.791  -0.894 H6  A1IZ5 36 
A1IZ5 H7  H7  H 0 1 N N N N N N -20.302 28.364 -2.635  4.700  -1.735 0.003  H7  A1IZ5 37 
A1IZ5 H8  H8  H 0 1 N N N N N N -26.328 19.154 -8.630  -8.009 0.233  0.887  H8  A1IZ5 38 
A1IZ5 H9  H9  H 0 1 N N N N N N -25.778 17.929 -7.438  -8.005 0.227  -0.892 H9  A1IZ5 39 
A1IZ5 H10 H10 H 0 1 N N N N N N -22.230 22.931 -4.383  -1.658 -3.130 0.020  H10 A1IZ5 40 
A1IZ5 H11 H11 H 0 1 N N N N N N -23.962 19.580 -6.830  -5.582 1.372  0.000  H11 A1IZ5 41 
A1IZ5 H12 H12 H 0 1 N N N N N N -23.761 16.815 -10.026 -9.455 3.480  -0.018 H12 A1IZ5 42 
A1IZ5 H13 H13 H 0 1 N N N N N N -21.581 34.527 -3.725  7.960  4.003  0.004  H13 A1IZ5 43 
A1IZ5 H14 H14 H 0 1 N N N N N N -22.285 20.813 -4.989  -4.524 -3.487 -0.863 H14 A1IZ5 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 
A1IZ5 O03 C02 DOUB N N 1  
A1IZ5 O01 C02 SING N N 2  
A1IZ5 C02 C04 SING N N 3  
A1IZ5 C04 N05 SING N N 4  
A1IZ5 O07 C06 DOUB N N 5  
A1IZ5 N05 C06 SING N N 6  
A1IZ5 C06 C08 SING N N 7  
A1IZ5 N09 C08 DOUB Y N 8  
A1IZ5 N09 C10 SING Y N 9  
A1IZ5 C08 C29 SING Y N 10 
A1IZ5 C10 C11 DOUB Y N 11 
A1IZ5 C29 O30 SING N N 12 
A1IZ5 C29 C28 DOUB Y N 13 
A1IZ5 C11 C28 SING Y N 14 
A1IZ5 C11 C12 SING N N 15 
A1IZ5 C13 C12 DOUB Y N 16 
A1IZ5 C13 C14 SING Y N 17 
A1IZ5 C17 C16 DOUB Y N 18 
A1IZ5 C17 C18 SING Y N 19 
A1IZ5 C16 C15 SING Y N 20 
A1IZ5 C12 O27 SING Y N 21 
A1IZ5 C19 C18 SING N N 22 
A1IZ5 C19 O20 SING N N 23 
A1IZ5 C18 C21 DOUB Y N 24 
A1IZ5 C15 C14 SING N N 25 
A1IZ5 C15 C25 DOUB Y N 26 
A1IZ5 C14 N26 DOUB Y N 27 
A1IZ5 C21 C25 SING Y N 28 
A1IZ5 C21 N22 SING N N 29 
A1IZ5 O27 N26 SING Y N 30 
A1IZ5 O24 N22 DOUB N N 31 
A1IZ5 N22 O23 DOUB N N 32 
A1IZ5 C10 H1  SING N N 33 
A1IZ5 C13 H2  SING N N 34 
A1IZ5 C16 H3  SING N N 35 
A1IZ5 C17 H4  SING N N 36 
A1IZ5 C19 H5  SING N N 37 
A1IZ5 C19 H6  SING N N 38 
A1IZ5 C25 H7  SING N N 39 
A1IZ5 C04 H8  SING N N 40 
A1IZ5 C04 H9  SING N N 41 
A1IZ5 C28 H10 SING N N 42 
A1IZ5 N05 H11 SING N N 43 
A1IZ5 O01 H12 SING N N 44 
A1IZ5 O20 H13 SING N N 45 
A1IZ5 O30 H14 SING N N 46 
# 
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 
A1IZ5 InChI            InChI                1.06  "InChI=1S/C18H14N4O8/c23-8-10-2-1-9(3-13(10)22(28)29)12-5-15(30-21-12)11-4-14(24)17(19-6-11)18(27)20-7-16(25)26/h1-6,23-24H,7-8H2,(H,20,27)(H,25,26)/q+2" 
A1IZ5 InChIKey         InChI                1.06  XQLYMNCUUWZHKQ-UHFFFAOYSA-N                                                                                                                               
A1IZ5 SMILES_CANONICAL CACTVS               3.385 "OCc1ccc(cc1[N++](=O)=O)c2cc(on2)c3cnc(C(=O)NCC(O)=O)c(O)c3"                                                                                              
A1IZ5 SMILES           CACTVS               3.385 "OCc1ccc(cc1[N++](=O)=O)c2cc(on2)c3cnc(C(=O)NCC(O)=O)c(O)c3"                                                                                              
A1IZ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O)[N+2](=O)=O)CO"                                                                                            
A1IZ5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1c2cc(on2)c3cc(c(nc3)C(=O)NCC(=O)O)O)[N+2](=O)=O)CO"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IZ5 
_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-[[5-[3-[4-(hydroxymethyl)-3-nitro-phenyl]-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]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 
A1IZ5 "Create component" 2025-01-28 PDBE 
A1IZ5 "Initial release"  2025-05-21 RCSB 
# 
