data_O0U
# 
_chem_comp.id                                    O0U 
_chem_comp.name                                  "2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H16 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        421.833 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O0U 
_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        8AQN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
O0U N   N1  N  1  1 N N N N N N 4.984  30.437 -18.825 -7.160 -1.340 0.649  N1  O0U 1  
O0U N3  N2  N  0  1 Y N N N N N -1.746 36.957 -22.470 2.735  0.155  0.201  N3  O0U 2  
O0U C4  C1  C  0  1 Y N N N N N 1.974  30.163 -21.805 -4.481 1.849  -0.223 C4  O0U 3  
O0U C5  C2  C  0  1 Y N N N N N 2.717  29.050 -21.427 -5.838 2.088  -0.121 C5  O0U 4  
O0U C6  C3  C  0  1 Y N N N N N 3.688  29.135 -20.452 -6.706 1.049  0.163  C6  O0U 5  
O0U C7  C4  C  0  1 N N N N N N 1.413  32.578 -21.579 -2.538 0.291  -0.148 C7  O0U 6  
O0U C8  C5  C  0  1 Y N N N N N 0.121  34.414 -20.528 -0.705 -1.227 -0.168 C8  O0U 7  
O0U C10 C6  C  0  1 Y N N N N N -1.077 36.160 -21.538 1.596  -0.549 -0.025 C10 O0U 8  
O0U C13 C7  C  0  1 Y N N N N N -0.613 36.246 -19.158 1.026  -2.727 -0.902 C13 O0U 9  
O0U C15 C8  C  0  1 Y N N N N N -2.894 39.099 -22.268 5.174  -0.152 -0.075 C15 O0U 10 
O0U C17 C9  C  0  1 Y N N N N N -4.110 40.122 -24.072 6.821  1.491  0.520  C17 O0U 11 
O0U C20 C10 C  0  1 Y N N N N N -3.289 40.126 -21.410 6.189  -1.011 -0.497 C20 O0U 12 
O0U C21 C11 C  0  1 N N N N N N -5.230 42.370 -23.818 9.264  1.065  0.189  C21 O0U 13 
O0U C22 C12 C  0  1 N N N N N N -6.669 42.140 -23.999 9.834  0.647  1.546  C22 O0U 14 
O0U O   O1  O  -1 1 N N N N N N 5.155  31.480 -18.214 -6.736 -2.470 0.815  O1  O0U 15 
O0U O2  O2  O  0  1 N N N N N N 5.650  29.438 -18.604 -8.354 -1.119 0.738  O2  O0U 16 
O0U C1  C13 C  0  1 Y N N N N N 3.920  30.358 -19.831 -6.223 -0.235 0.345  C1  O0U 17 
O0U C2  C14 C  0  1 Y N N N N N 3.216  31.495 -20.222 -4.871 -0.488 0.246  C2  O0U 18 
O0U C3  C15 C  0  1 Y N N N N N 2.218  31.384 -21.196 -3.987 0.555  -0.040 C3  O0U 19 
O0U O3  O3  O  0  1 N N N N N N 1.315  32.906 -22.751 -1.771 1.202  -0.397 O3  O0U 20 
O0U N2  N3  N  0  1 N N N N N N 0.821  33.207 -20.537 -2.065 -0.958 0.029  N2  O0U 21 
O0U C9  C16 C  0  1 Y N N N N N -0.408 34.957 -21.673 0.241  -0.276 0.172  C9  O0U 22 
O0U C11 C17 C  0  1 Y N N N N N -2.154 37.970 -21.777 3.759  -0.572 -0.166 C11 O0U 23 
O0U O4  O4  O  0  1 Y N N N N N -1.851 37.941 -20.443 3.337  -1.760 -0.638 O4  O0U 24 
O0U C12 C18 C  0  1 Y N N N N N -1.160 36.767 -20.297 1.986  -1.785 -0.566 C12 O0U 25 
O0U C14 C19 C  0  1 Y N N N N N 0.051  35.045 -19.283 -0.310 -2.450 -0.704 C14 O0U 26 
O0U C16 C20 C  0  1 Y N N N N N -3.326 39.093 -23.598 5.499  1.105  0.438  C16 O0U 27 
O0U C18 C21 C  0  1 Y N N N N N -4.461 41.182 -23.248 7.823  0.637  0.096  C18 O0U 28 
O0U C19 C22 C  0  1 Y N N N N N -4.067 41.158 -21.912 7.507  -0.613 -0.409 C19 O0U 29 
O0U H2  H2  H  0  1 N N N N N N 2.530  28.101 -21.907 -6.222 3.087  -0.262 H2  O0U 30 
O0U H3  H3  H  0  1 N N N N N N 4.261  28.263 -20.174 -7.766 1.240  0.242  H3  O0U 31 
O0U H4  H4  H  0  1 N N N N N N -0.697 36.751 -18.207 1.325  -3.677 -1.319 H4  O0U 32 
O0U H5  H5  H  0  1 N N N N N N -4.455 40.103 -25.095 7.075  2.463  0.917  H5  O0U 33 
O0U H6  H6  H  0  1 N N N N N N -2.993 40.117 -20.371 5.944  -1.987 -0.891 H6  O0U 34 
O0U H7  H7  H  0  1 N N N N N N -4.797 42.620 -24.798 9.329  2.148  0.086  H7  O0U 35 
O0U H8  H8  H  0  1 N N N N N N -5.103 43.221 -23.133 9.837  0.590  -0.607 H8  O0U 36 
O0U H9  H9  H  0  1 N N N N N N -7.137 43.046 -24.412 9.261  1.123  2.342  H9  O0U 37 
O0U H10 H10 H  0  1 N N N N N N -6.822 41.300 -24.693 9.769  -0.436 1.650  H10 O0U 38 
O0U H11 H11 H  0  1 N N N N N N -7.127 41.901 -23.028 10.877 0.957  1.614  H11 O0U 39 
O0U H12 H12 H  0  1 N N N N N N 3.439  32.454 -19.777 -4.496 -1.491 0.388  H12 O0U 40 
O0U H13 H13 H  0  1 N N N N N N 0.895  32.744 -19.654 -2.667 -1.672 0.293  H13 O0U 41 
O0U H14 H14 H  0  1 N N N N N N -0.307 34.469 -22.631 -0.067 0.672  0.587  H14 O0U 42 
O0U H15 H15 H  0  1 N N N N N N 0.517  34.592 -18.420 -1.055 -3.187 -0.965 H15 O0U 43 
O0U H16 H16 H  0  1 N N N N N N -3.045 38.282 -24.253 4.718  1.773  0.769  H16 O0U 44 
O0U H17 H17 H  0  1 N N N N N N -4.373 41.958 -21.255 8.293  -1.275 -0.738 H17 O0U 45 
O0U CL1 CL1 CL 0  0 N Y N N N N 0.765  30.040 -22.975 -3.394 3.152  -0.586 CL1 O0U 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 
O0U C17 C16 DOUB Y N 1  
O0U C17 C18 SING Y N 2  
O0U C22 C21 SING N N 3  
O0U C21 C18 SING N N 4  
O0U C16 C15 SING Y N 5  
O0U C18 C19 DOUB Y N 6  
O0U O3  C7  DOUB N N 7  
O0U N3  C11 DOUB Y N 8  
O0U N3  C10 SING Y N 9  
O0U C15 C11 SING N N 10 
O0U C15 C20 DOUB Y N 11 
O0U C19 C20 SING Y N 12 
O0U C4  C5  DOUB Y N 13 
O0U C4  C3  SING Y N 14 
O0U C11 O4  SING Y N 15 
O0U C9  C10 DOUB Y N 16 
O0U C9  C8  SING Y N 17 
O0U C7  C3  SING N N 18 
O0U C7  N2  SING N N 19 
O0U C10 C12 SING Y N 20 
O0U C5  C6  SING Y N 21 
O0U C3  C2  DOUB Y N 22 
O0U N2  C8  SING N N 23 
O0U C8  C14 DOUB Y N 24 
O0U C6  C1  DOUB Y N 25 
O0U O4  C12 SING Y N 26 
O0U C12 C13 DOUB Y N 27 
O0U C2  C1  SING Y N 28 
O0U C1  N   SING N N 29 
O0U C14 C13 SING Y N 30 
O0U N   O2  DOUB N N 31 
O0U N   O   SING N N 32 
O0U C5  H2  SING N N 33 
O0U C6  H3  SING N N 34 
O0U C13 H4  SING N N 35 
O0U C17 H5  SING N N 36 
O0U C20 H6  SING N N 37 
O0U C21 H7  SING N N 38 
O0U C21 H8  SING N N 39 
O0U C22 H9  SING N N 40 
O0U C22 H10 SING N N 41 
O0U C22 H11 SING N N 42 
O0U C2  H12 SING N N 43 
O0U N2  H13 SING N N 44 
O0U C9  H14 SING N N 45 
O0U C14 H15 SING N N 46 
O0U C16 H16 SING N N 47 
O0U C19 H17 SING N N 48 
O0U C4  CL1 SING N N 49 
# 
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 
O0U InChI            InChI                1.06    "InChI=1S/C22H16ClN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)" 
O0U InChIKey         InChI                1.06    WFEBALYYDASKIV-UHFFFAOYSA-N                                                                                                                    
O0U SMILES_CANONICAL CACTVS               3.385   "CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2"                                                                                       
O0U SMILES           CACTVS               3.385   "CCc1ccc(cc1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N](=O)=O)cc3n2"                                                                                       
O0U SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O"                                                                                         
O0U SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCc1ccc(cc1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)N(=O)=O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           O0U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O0U "Create component" 2022-08-25 PDBE 
O0U "Initial release"  2022-11-09 RCSB 
O0U "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            O0U 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C4 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
