data_XE0
# 
_chem_comp.id                                    XE0 
_chem_comp.name                                  "4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Cl2 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-14 
_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                        337.125 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XE0 
_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        8F4Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
XE0 C1  C1  C  0 1 Y N N N N N 98.357 9.251  20.425 3.037  -2.119 -0.315 C1  XE0 1  
XE0 C2  C2  C  0 1 Y N N N N N 96.763 10.517 21.594 1.355  -0.690 0.335  C2  XE0 2  
XE0 C3  C3  C  0 1 N N N N N N 96.196 11.332 22.731 -0.101 -0.436 0.630  C3  XE0 3  
XE0 C5  C4  C  0 1 Y N N N N N 95.566 11.850 24.922 -2.399 -0.575 -0.291 C5  XE0 4  
XE0 C6  C5  C  0 1 Y N N N N N 96.318 12.909 25.422 -3.196 -1.598 0.185  C6  XE0 5  
XE0 C7  C6  C  0 1 Y N N N N N 95.702 13.918 26.147 -4.530 -1.365 0.460  C7  XE0 6  
XE0 C8  C7  C  0 1 Y N N N N N 94.331 13.895 26.369 -5.069 -0.106 0.260  C8  XE0 7  
XE0 C9  C8  C  0 1 Y N N N N N 93.585 12.844 25.856 -4.271 0.919  -0.217 C9  XE0 8  
XE0 C10 C9  C  0 1 Y N N N N N 94.196 11.831 25.134 -2.936 0.685  -0.492 C10 XE0 9  
XE0 C11 C10 C  0 1 Y N N N N N 95.918 10.426 20.517 2.286  0.327  0.469  C11 XE0 10 
XE0 F3  F1  F  0 1 N N N N N N 95.437 8.451  17.730 5.181  1.114  1.620  F3  XE0 11 
XE0 C13 C11 C  0 1 N N N N N N 95.364 9.657  18.259 4.663  1.125  0.321  C13 XE0 12 
XE0 F1  F2  F  0 1 N N N N N N 94.140 9.916  18.689 4.086  2.373  0.060  F1  XE0 13 
XE0 F2  F3  F  0 1 N N N N N N 95.709 10.569 17.369 5.694  0.887  -0.595 F2  XE0 14 
XE0 C12 C12 C  0 1 Y N N N N N 96.309 9.734  19.405 3.615  0.050  0.188  C12 XE0 15 
XE0 N2  N1  N  0 1 Y N N N N N 97.521 9.157  19.373 3.952  -1.169 -0.197 N2  XE0 16 
XE0 O   O1  O  0 1 N N N N N N 99.572 8.643  20.310 3.418  -3.358 -0.706 O   XE0 17 
XE0 N1  N2  N  0 1 Y N N N N N 97.992 9.939  21.547 1.761  -1.888 -0.055 N1  XE0 18 
XE0 C4  C13 C  0 1 N N N N N N 96.264 10.758 24.134 -0.943 -0.829 -0.586 C4  XE0 19 
XE0 CL2 CL1 CL 0 0 N N N N N N 93.142 10.523 24.510 -1.934 1.970  -1.089 CL2 XE0 20 
XE0 CL1 CL2 CL 0 0 N N N N N N 93.501 15.205 27.298 -6.745 0.186  0.604  CL1 XE0 21 
XE0 H1  H1  H  0 1 N N N N N N 96.736 12.290 22.745 -0.406 -1.031 1.491  H1  XE0 22 
XE0 H2  H2  H  0 1 N N N N N N 95.135 11.512 22.504 -0.248 0.621  0.848  H2  XE0 23 
XE0 H3  H3  H  0 1 N N N N N N 97.383 12.945 25.245 -2.777 -2.581 0.341  H3  XE0 24 
XE0 H4  H4  H  0 1 N N N N N N 96.294 14.730 26.543 -5.153 -2.165 0.832  H4  XE0 25 
XE0 H5  H5  H  0 1 N N N N N N 92.518 12.815 26.021 -4.690 1.902  -0.373 H5  XE0 26 
XE0 H6  H6  H  0 1 N N N N N N 94.948 10.899 20.548 1.983  1.314  0.786  H6  XE0 27 
XE0 H8  H8  H  0 1 N N N N N N 95.727 9.801  24.206 -0.637 -0.234 -1.447 H8  XE0 28 
XE0 H9  H9  H  0 1 N N N N N N 97.304 10.621 24.465 -0.795 -1.887 -0.804 H9  XE0 29 
XE0 H7  H7  H  0 1 N N N N N N 99.639 8.227  19.459 3.398  -3.492 -1.663 H7  XE0 30 
# 
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 
XE0 F2  C13 SING N N 1  
XE0 F3  C13 SING N N 2  
XE0 C13 F1  SING N N 3  
XE0 C13 C12 SING N N 4  
XE0 N2  C12 DOUB Y N 5  
XE0 N2  C1  SING Y N 6  
XE0 C12 C11 SING Y N 7  
XE0 O   C1  SING N N 8  
XE0 C1  N1  DOUB Y N 9  
XE0 C11 C2  DOUB Y N 10 
XE0 N1  C2  SING Y N 11 
XE0 C2  C3  SING N N 12 
XE0 C3  C4  SING N N 13 
XE0 C4  C5  SING N N 14 
XE0 CL2 C10 SING N N 15 
XE0 C5  C10 SING Y N 16 
XE0 C5  C6  DOUB Y N 17 
XE0 C10 C9  DOUB Y N 18 
XE0 C6  C7  SING Y N 19 
XE0 C9  C8  SING Y N 20 
XE0 C7  C8  DOUB Y N 21 
XE0 C8  CL1 SING N N 22 
XE0 C3  H1  SING N N 23 
XE0 C3  H2  SING N N 24 
XE0 C6  H3  SING N N 25 
XE0 C7  H4  SING N N 26 
XE0 C9  H5  SING N N 27 
XE0 C11 H6  SING N N 28 
XE0 C4  H8  SING N N 29 
XE0 C4  H9  SING N N 30 
XE0 O   H7  SING N N 31 
# 
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 
XE0 SMILES           ACDLabs              12.01 "Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F"                                                                          
XE0 InChI            InChI                1.06  "InChI=1S/C13H9Cl2F3N2O/c14-8-3-1-7(10(15)5-8)2-4-9-6-11(13(16,17)18)20-12(21)19-9/h1,3,5-6H,2,4H2,(H,19,20,21)" 
XE0 InChIKey         InChI                1.06  IBPXEUWFSZDIPG-UHFFFAOYSA-N                                                                                      
XE0 SMILES_CANONICAL CACTVS               3.385 "Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F"                                                                          
XE0 SMILES           CACTVS               3.385 "Oc1nc(CCc2ccc(Cl)cc2Cl)cc(n1)C(F)(F)F"                                                                          
XE0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F"                                                                        
XE0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)CCc2cc(nc(n2)O)C(F)(F)F"                                                                        
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
XE0 "SYSTEMATIC NAME" ACDLabs              12.01 "4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol" 
XE0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[2-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)pyrimidin-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XE0 "Create component" 2022-11-14 RCSB 
XE0 "Initial release"  2023-10-18 RCSB 
XE0 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            XE0 
_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      ? 
# 
