data_A1EHL
# 
_chem_comp.id                                    A1EHL 
_chem_comp.name                                  "2-(trifluoromethyl)pyrimidin-4-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H3 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                     2024-12-11 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        164.085 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHL 
_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        9KX1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EHL N1 N1 N 0 1 Y N N N N N 39.779 -15.718 13.399 -0.177 -1.473 0.010  N1 A1EHL 1  
A1EHL C4 C1 C 0 1 Y N N N N N 38.995 -14.776 12.845 0.163  -0.200 -0.002 C4 A1EHL 2  
A1EHL C5 C2 C 0 1 N N N N N N 37.537 -15.118 12.577 1.624  0.168  0.001  C5 A1EHL 3  
A1EHL C1 C3 C 0 1 Y N N N N N 40.695 -13.256 12.723 -2.036 0.472  -0.021 C1 A1EHL 4  
A1EHL C2 C4 C 0 1 Y N N N N N 41.580 -14.162 13.291 -2.431 -0.865 -0.008 C2 A1EHL 5  
A1EHL C3 C5 C 0 1 Y N N N N N 41.060 -15.393 13.617 -1.451 -1.839 0.008  C3 A1EHL 6  
A1EHL F1 F1 F 0 1 N N N N N N 36.799 -14.024 12.429 1.853  1.176  -0.942 F1 A1EHL 7  
A1EHL F2 F2 F 0 1 N N N N N N 37.410 -15.838 11.469 1.986  0.627  1.272  F2 A1EHL 8  
A1EHL F3 F3 F 0 1 N N N N N N 37.006 -15.827 13.567 2.389  -0.957 -0.324 F3 A1EHL 9  
A1EHL N2 N2 N 0 1 Y N N N N N 39.414 -13.555 12.507 -0.740 0.760  -0.018 N2 A1EHL 10 
A1EHL O1 O1 O 0 1 N N N N N N 41.124 -12.003 12.365 -2.961 1.462  -0.037 O1 A1EHL 11 
A1EHL H1 H1 H 0 1 N N N N N N 42.617 -13.915 13.467 -3.478 -1.133 -0.010 H1 A1EHL 12 
A1EHL H3 H3 H 0 1 N N N N N N 41.711 -16.128 14.067 -1.719 -2.885 0.017  H3 A1EHL 13 
A1EHL H2 H2 H 0 1 N N N N N N 40.399 -11.513 11.996 -3.234 1.760  0.841  H2 A1EHL 14 
# 
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 
A1EHL F2 C5 SING N N 1  
A1EHL O1 C1 SING N N 2  
A1EHL F1 C5 SING N N 3  
A1EHL N2 C1 SING Y N 4  
A1EHL N2 C4 DOUB Y N 5  
A1EHL C5 C4 SING N N 6  
A1EHL C5 F3 SING N N 7  
A1EHL C1 C2 DOUB Y N 8  
A1EHL C4 N1 SING Y N 9  
A1EHL C2 C3 SING Y N 10 
A1EHL N1 C3 DOUB Y N 11 
A1EHL C2 H1 SING N N 12 
A1EHL C3 H3 SING N N 13 
A1EHL O1 H2 SING N N 14 
# 
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 
A1EHL InChI            InChI                1.06  "InChI=1S/C5H3F3N2O/c6-5(7,8)4-9-2-1-3(11)10-4/h1-2H,(H,9,10,11)" 
A1EHL InChIKey         InChI                1.06  PDCVDVCPQWFGAX-UHFFFAOYSA-N                                       
A1EHL SMILES_CANONICAL CACTVS               3.385 "Oc1ccnc(n1)C(F)(F)F"                                             
A1EHL SMILES           CACTVS               3.385 "Oc1ccnc(n1)C(F)(F)F"                                             
A1EHL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1O)C(F)(F)F"                                             
A1EHL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1O)C(F)(F)F"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EHL 
_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-(trifluoromethyl)pyrimidin-4-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 
A1EHL "Create component" 2024-12-11 PDBC 
A1EHL "Initial release"  2025-12-10 RCSB 
# 
