data_A1L04
# 
_chem_comp.id                                    A1L04 
_chem_comp.name                                  "4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H9 Cl F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-23 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        355.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L04 
_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        8Z3S 
_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 
A1L04 C1  C1  C  0 1 Y N N N N N 145.151 113.636 103.148 -1.941 1.010  -0.015 C1  A1L04 1  
A1L04 C2  C2  C  0 1 Y N N N N N 144.852 113.479 101.809 -3.003 1.887  -0.034 C2  A1L04 2  
A1L04 C3  C3  C  0 1 Y N N N N N 144.033 114.407 101.168 -4.307 1.408  -0.045 C3  A1L04 3  
A1L04 C4  C4  C  0 1 Y N N N N N 143.516 115.482 101.865 -4.550 0.042  -0.037 C4  A1L04 4  
A1L04 C5  C5  C  0 1 Y N N N N N 143.822 115.641 103.208 -3.493 -0.850 -0.018 C5  A1L04 5  
A1L04 C6  C6  C  0 1 Y N N N N N 144.656 114.721 103.864 -2.175 -0.368 -0.006 C6  A1L04 6  
A1L04 C12 C7  C  0 1 Y N N N N N 145.635 114.995 107.395 0.947  -2.266 0.030  C12 A1L04 7  
A1L04 C13 C8  C  0 1 Y N N N N N 146.048 114.669 106.089 0.313  -0.996 0.015  C13 A1L04 8  
A1L04 C14 C9  C  0 1 Y N N N N N 147.396 114.210 105.698 0.945  0.345  0.009  C14 A1L04 9  
A1L04 C15 C10 C  0 1 Y N N N N N 147.600 112.928 105.195 0.778  1.202  1.097  C15 A1L04 10 
A1L04 C16 C11 C  0 1 Y N N N N N 148.862 112.499 104.825 1.373  2.447  1.089  C16 A1L04 11 
A1L04 C17 C12 C  0 1 Y N N N N N 149.929 113.353 104.966 2.133  2.846  0.003  C17 A1L04 12 
A1L04 C19 C13 C  0 1 Y N N N N N 148.500 115.050 105.827 1.712  0.753  -1.082 C19 A1L04 13 
A1L04 C23 C14 C  0 1 N N N N N N 146.378 114.972 108.683 2.430  -2.534 0.042  C23 A1L04 14 
A1L04 C18 C15 C  0 1 Y N N N N N 149.765 114.625 105.464 2.302  2.000  -1.080 C18 A1L04 15 
A1L04 C9  C16 C  0 1 Y N N N N N 144.960 114.869 105.287 -1.043 -1.311 0.008  C9  A1L04 16 
A1L04 F24 F1  F  0 1 N N N N N N 146.261 113.811 109.310 2.879  -2.607 1.365  F24 A1L04 17 
A1L04 F25 F2  F  0 1 N N N N N N 147.676 115.185 108.522 2.690  -3.746 -0.606 F25 A1L04 18 
A1L04 F26 F3  F  0 1 N N N N N N 145.947 115.891 109.535 3.096  -1.498 -0.621 F26 A1L04 19 
A1L04 N11 N1  N  0 1 Y N N N N N 144.386 115.366 107.394 -0.005 -3.154 0.035  N11 A1L04 20 
A1L04 O10 O1  O  0 1 Y N N N N N 143.937 115.290 106.061 -1.105 -2.655 0.018  O10 A1L04 21 
A1L04 O21 O2  O  0 1 N N N N N N 143.741 114.252 99.851  -5.348 2.280  -0.063 O21 A1L04 22 
A1L04 O22 O3  O  0 1 N N N N N N 143.310 116.712 103.864 -3.729 -2.187 -0.009 O22 A1L04 23 
A1L04 CL2 CL1 CL 0 0 N N N N N N 151.518 112.811 104.506 2.878  4.414  -0.001 CL2 A1L04 24 
A1L04 H1  H1  H  0 1 N N N N N N 145.776 112.909 103.645 -0.929 1.386  -0.011 H1  A1L04 25 
A1L04 H2  H2  H  0 1 N N N N N N 145.252 112.639 101.260 -2.820 2.952  -0.040 H2  A1L04 26 
A1L04 H3  H3  H  0 1 N N N N N N 142.877 116.195 101.366 -5.566 -0.326 -0.045 H3  A1L04 27 
A1L04 H4  H4  H  0 1 N N N N N N 146.760 112.258 105.092 0.185  0.891  1.944  H4  A1L04 28 
A1L04 H5  H5  H  0 1 N N N N N N 149.007 111.504 104.430 1.244  3.111  1.930  H5  A1L04 29 
A1L04 H6  H6  H  0 1 N N N N N N 148.366 116.048 106.216 1.847  0.091  -1.924 H6  A1L04 30 
A1L04 H7  H7  H  0 1 N N N N N N 150.614 115.284 105.570 2.896  2.316  -1.924 H7  A1L04 31 
A1L04 H8  H8  H  0 1 N N N N N N 143.177 114.961 99.566  -5.640 2.526  -0.951 H8  A1L04 32 
A1L04 H9  H9  H  0 1 N N N N N N 143.598 116.697 104.769 -3.788 -2.582 -0.890 H9  A1L04 33 
# 
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 
A1L04 O21 C3  SING N N 1  
A1L04 C3  C2  DOUB Y N 2  
A1L04 C3  C4  SING Y N 3  
A1L04 C2  C1  SING Y N 4  
A1L04 C4  C5  DOUB Y N 5  
A1L04 C1  C6  DOUB Y N 6  
A1L04 C5  C6  SING Y N 7  
A1L04 C5  O22 SING N N 8  
A1L04 C6  C9  SING N N 9  
A1L04 CL2 C17 SING N N 10 
A1L04 C16 C17 DOUB Y N 11 
A1L04 C16 C15 SING Y N 12 
A1L04 C17 C18 SING Y N 13 
A1L04 C15 C14 DOUB Y N 14 
A1L04 C9  O10 SING Y N 15 
A1L04 C9  C13 DOUB Y N 16 
A1L04 C18 C19 DOUB Y N 17 
A1L04 C14 C19 SING Y N 18 
A1L04 C14 C13 SING N N 19 
A1L04 O10 N11 SING Y N 20 
A1L04 C13 C12 SING Y N 21 
A1L04 N11 C12 DOUB Y N 22 
A1L04 C12 C23 SING N N 23 
A1L04 F25 C23 SING N N 24 
A1L04 C23 F24 SING N N 25 
A1L04 C23 F26 SING N N 26 
A1L04 C1  H1  SING N N 27 
A1L04 C2  H2  SING N N 28 
A1L04 C4  H3  SING N N 29 
A1L04 C15 H4  SING N N 30 
A1L04 C16 H5  SING N N 31 
A1L04 C19 H6  SING N N 32 
A1L04 C18 H7  SING N N 33 
A1L04 O21 H8  SING N N 34 
A1L04 O22 H9  SING N N 35 
# 
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 
A1L04 InChI            InChI                1.06  "InChI=1S/C16H9ClF3NO3/c17-9-3-1-8(2-4-9)13-14(24-21-15(13)16(18,19)20)11-6-5-10(22)7-12(11)23/h1-7,22-23H" 
A1L04 InChIKey         InChI                1.06  BYNUBBWBGHJHNP-UHFFFAOYSA-N                                                                                 
A1L04 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(c(O)c1)c2onc(c2c3ccc(Cl)cc3)C(F)(F)F"                                                               
A1L04 SMILES           CACTVS               3.385 "Oc1ccc(c(O)c1)c2onc(c2c3ccc(Cl)cc3)C(F)(F)F"                                                               
A1L04 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(onc2C(F)(F)F)c3ccc(cc3O)O)Cl"                                                                 
A1L04 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2c(onc2C(F)(F)F)c3ccc(cc3O)O)Cl"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L04 
_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        "4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L04 "Create component" 2024-04-23 PDBJ 
A1L04 "Initial release"  2024-07-31 RCSB 
# 
