data_UAI
# 
_chem_comp.id                                    UAI 
_chem_comp.name                                  "2-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 Cl2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-31 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        297.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UAI 
_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        8CCT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
UAI C1   C1  C  0 1 Y N N N N N 10.150 -18.454 -1.611 -1.129 0.233  1.392  C1   UAI 1  
UAI C2   C2  C  0 1 Y N N N N N 9.372  -17.494 -0.997 -2.225 0.999  1.742  C2   UAI 2  
UAI C3   C3  C  0 1 Y N N N N N 8.405  -16.804 -1.702 -3.390 0.923  0.995  C3   UAI 3  
UAI C4   C4  C  0 1 Y N N N N N 8.234  -17.103 -3.068 -3.453 0.077  -0.105 C4   UAI 4  
UAI C5   C5  C  0 1 Y N N N N N 9.015  -18.065 -3.680 -2.353 -0.687 -0.450 C5   UAI 5  
UAI C6   C6  C  0 1 Y N N N N N 9.982  -18.749 -2.961 -1.191 -0.605 0.294  C6   UAI 6  
UAI C10  C7  C  0 1 Y N N N N N 12.335 -19.540 -3.130 1.185  -0.536 -0.340 C10  UAI 7  
UAI C11  C8  C  0 1 Y N N N N N 12.817 -20.192 -1.976 2.373  -0.746 0.336  C11  UAI 8  
UAI C12  C9  C  0 1 Y N N N N N 14.040 -19.869 -1.492 3.459  0.077  0.100  C12  UAI 9  
UAI C13  C10 C  0 1 Y N N N N N 14.883 -18.902 -2.085 3.355  1.114  -0.817 C13  UAI 10 
UAI C14  C11 C  0 1 Y N N N N N 14.379 -18.279 -3.231 2.162  1.321  -1.494 C14  UAI 11 
UAI C15  C12 C  0 1 Y N N N N N 13.141 -18.588 -3.742 1.080  0.496  -1.253 C15  UAI 12 
UAI C7   C13 C  0 1 N N N N N N 10.906 -19.782 -3.629 0.005  -1.438 -0.085 C7   UAI 13 
UAI C8   C14 C  0 1 N N N N N N 10.441 -21.205 -3.274 0.338  -2.402 1.056  C8   UAI 14 
UAI C9   C15 C  0 1 N N N N N N 10.847 -19.644 -5.162 -0.309 -2.236 -1.351 C9   UAI 15 
UAI O16  O1  O  0 1 N N N N N N 16.065 -18.589 -1.550 4.420  1.925  -1.052 O16  UAI 16 
UAI O19  O2  O  0 1 N N N N N N 7.633  -15.858 -1.115 -4.470 1.674  1.337  O19  UAI 17 
UAI CL17 CL1 CL 0 0 N N N N N N 14.628 -20.673 -0.050 4.950  -0.186 0.949  CL17 UAI 18 
UAI CL18 CL2 CL 0 0 N N N N N N 7.043  -16.250 -3.981 -4.910 -0.022 -1.043 CL18 UAI 19 
UAI H1   H1  H  0 1 N N N N N N 10.898 -18.982 -1.038 -0.221 0.293  1.974  H1   UAI 20 
UAI H2   H2  H  0 1 N N N N N N 9.521  -17.279 0.051  -2.174 1.656  2.598  H2   UAI 21 
UAI H3   H3  H  0 1 N N N N N N 8.870  -18.285 -4.727 -2.401 -1.346 -1.305 H3   UAI 22 
UAI H4   H4  H  0 1 N N N N N N 12.216 -20.942 -1.483 2.453  -1.553 1.050  H4   UAI 23 
UAI H5   H5  H  0 1 N N N N N N 14.980 -17.533 -3.729 2.079  2.128  -2.207 H5   UAI 24 
UAI H6   H6  H  0 1 N N N N N N 12.790 -18.084 -4.631 0.151  0.658  -1.780 H6   UAI 25 
UAI H7   H7  H  0 1 N N N N N N 10.471 -21.339 -2.183 0.562  -1.833 1.959  H7   UAI 26 
UAI H8   H8  H  0 1 N N N N N N 9.412  -21.355 -3.634 -0.516 -3.055 1.241  H8   UAI 27 
UAI H9   H9  H  0 1 N N N N N N 11.107 -21.938 -3.752 1.203  -3.005 0.782  H9   UAI 28 
UAI H10  H10 H  0 1 N N N N N N 11.174 -18.635 -5.453 -1.163 -2.889 -1.167 H10  UAI 29 
UAI H11  H11 H  0 1 N N N N N N 11.510 -20.391 -5.623 -0.546 -1.550 -2.164 H11  UAI 30 
UAI H12  H12 H  0 1 N N N N N N 9.815  -19.808 -5.505 0.556  -2.839 -1.626 H12  UAI 31 
UAI H13  H13 H  0 1 N N N N N N 16.217 -19.126 -0.781 4.999  1.618  -1.763 H13  UAI 32 
UAI H14  H14 H  0 1 N N N N N N 7.872  -15.777 -0.199 -4.491 2.545  0.918  H14  UAI 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 
UAI C9   C7   SING N N 1  
UAI CL18 C4   SING N N 2  
UAI C15  C14  DOUB Y N 3  
UAI C15  C10  SING Y N 4  
UAI C5   C4   DOUB Y N 5  
UAI C5   C6   SING Y N 6  
UAI C7   C8   SING N N 7  
UAI C7   C10  SING N N 8  
UAI C7   C6   SING N N 9  
UAI C14  C13  SING Y N 10 
UAI C10  C11  DOUB Y N 11 
UAI C4   C3   SING Y N 12 
UAI C6   C1   DOUB Y N 13 
UAI C13  O16  SING N N 14 
UAI C13  C12  DOUB Y N 15 
UAI C11  C12  SING Y N 16 
UAI C3   O19  SING N N 17 
UAI C3   C2   DOUB Y N 18 
UAI C1   C2   SING Y N 19 
UAI C12  CL17 SING N N 20 
UAI C1   H1   SING N N 21 
UAI C2   H2   SING N N 22 
UAI C5   H3   SING N N 23 
UAI C11  H4   SING N N 24 
UAI C14  H5   SING N N 25 
UAI C15  H6   SING N N 26 
UAI C8   H7   SING N N 27 
UAI C8   H8   SING N N 28 
UAI C8   H9   SING N N 29 
UAI C9   H10  SING N N 30 
UAI C9   H11  SING N N 31 
UAI C9   H12  SING N N 32 
UAI O16  H13  SING N N 33 
UAI O19  H14  SING N N 34 
# 
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 
UAI InChI            InChI                1.06  "InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3" 
UAI InChIKey         InChI                1.06  XBQRPFBBTWXIFI-UHFFFAOYSA-N                                                                    
UAI SMILES_CANONICAL CACTVS               3.385 "CC(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2"                                                        
UAI SMILES           CACTVS               3.385 "CC(C)(c1ccc(O)c(Cl)c1)c2ccc(O)c(Cl)c2"                                                        
UAI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O"                                                        
UAI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(c(c1)Cl)O)c2ccc(c(c2)Cl)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           UAI 
_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-chloranyl-4-[2-(3-chloranyl-4-oxidanyl-phenyl)propan-2-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UAI "Create component" 2023-01-31 PDBE 
UAI "Initial release"  2024-02-07 RCSB 
# 
