data_A1BML
# 
_chem_comp.id                                    A1BML 
_chem_comp.name                                  "2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 F3 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        232.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BML 
_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        7HQY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BML N1  N1  N 0 1 Y N N N N N -2.646 -29.861 49.605 -0.501 1.854  0.131  N1  A1BML 1  
A1BML N3  N2  N 0 1 N N N N N N -0.776 -29.457 50.908 -1.826 -0.004 -0.370 N3  A1BML 2  
A1BML C4  C1  C 0 1 Y N N N N N -3.962 -30.084 49.561 0.671  2.425  0.353  C4  A1BML 3  
A1BML C5  C2  C 0 1 Y N N N N N -2.139 -29.581 50.824 -0.584 0.560  -0.142 C5  A1BML 4  
A1BML C6  C3  C 0 1 N N N N N N 0.101  -29.977 49.852 -2.891 1.003  -0.259 C6  A1BML 5  
A1BML C7  C4  C 0 1 N N N N N N 1.365  -29.141 49.734 -4.237 0.358  -0.595 C7  A1BML 6  
A1BML C8  C5  C 0 1 N N N N N N 1.356  -29.550 52.141 -3.417 -1.773 0.210  C8  A1BML 7  
A1BML C1  C6  C 0 1 N N N N N N -4.922 -29.616 53.161 2.921  -0.576 -0.061 C1  A1BML 8  
A1BML C2  C7  C 0 1 Y N N N N N -4.167 -29.719 51.870 1.699  0.303  0.009  C2  A1BML 9  
A1BML C3  C8  C 0 1 Y N N N N N -4.764 -30.023 50.667 1.821  1.653  0.298  C3  A1BML 10 
A1BML C9  C9  C 0 1 N N N N N N -0.096 -29.103 52.162 -2.070 -1.127 0.546  C9  A1BML 11 
A1BML F1  F1  F 0 1 N N N N N N -4.671 -30.625 53.990 4.018  0.184  -0.482 F1  A1BML 12 
A1BML F2  F2  F 0 1 N N N N N N -6.240 -29.616 52.961 3.183  -1.112 1.204  F2  A1BML 13 
A1BML F3  F3  F 0 1 N N N N N N -4.644 -28.499 53.836 2.697  -1.615 -0.971 F3  A1BML 14 
A1BML N2  N3  N 0 1 Y N N N N N -2.839 -29.560 51.986 0.496  -0.206 -0.203 N2  A1BML 15 
A1BML N4  N4  N 0 1 N N N N N N 2.094  -29.001 51.000 -4.481 -0.766 0.321  N4  A1BML 16 
A1BML H2  H1  H 0 1 N N N N N N -4.413 -30.323 48.609 0.732  3.480  0.575  H2  A1BML 17 
A1BML H3  H2  H 0 1 N N N N N N 0.377  -31.015 50.092 -2.918 1.393  0.759  H3  A1BML 18 
A1BML H4  H3  H 0 1 N N N N N N -0.437 -29.953 48.893 -2.694 1.818  -0.956 H4  A1BML 19 
A1BML H5  H4  H 0 1 N N N N N N 2.031  -29.618 49.000 -5.032 1.096  -0.485 H5  A1BML 20 
A1BML H6  H5  H 0 1 N N N N N N 1.087  -28.138 49.379 -4.219 -0.008 -1.622 H6  A1BML 21 
A1BML H9  H6  H 0 1 N N N N N N 1.387  -30.648 52.086 -3.390 -2.162 -0.808 H9  A1BML 22 
A1BML H8  H7  H 0 1 N N N N N N 1.842  -29.216 53.070 -3.613 -2.588 0.906  H8  A1BML 23 
A1BML H1  H8  H 0 1 N N N N N N -5.826 -30.206 50.599 2.791  2.093  0.475  H1  A1BML 24 
A1BML H10 H9  H 0 1 N N N N N N -0.611 -29.594 53.001 -1.276 -1.865 0.436  H10 A1BML 25 
A1BML H11 H10 H 0 1 N N N N N N -0.134 -28.012 52.296 -2.089 -0.762 1.572  H11 A1BML 26 
A1BML H7  H11 H 0 1 N N N N N N 2.967  -29.483 50.922 -4.576 -0.443 1.272  H7  A1BML 27 
# 
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 
A1BML F1 C1  SING N N 1  
A1BML C1 F2  SING N N 2  
A1BML C1 F3  SING N N 3  
A1BML C1 C2  SING N N 4  
A1BML C2 C3  DOUB Y N 5  
A1BML C3 C4  SING Y N 6  
A1BML C4 N1  DOUB Y N 7  
A1BML N1 C5  SING Y N 8  
A1BML C5 N2  DOUB Y N 9  
A1BML C5 N3  SING N N 10 
A1BML N3 C6  SING N N 11 
A1BML C6 C7  SING N N 12 
A1BML C7 N4  SING N N 13 
A1BML N4 C8  SING N N 14 
A1BML C8 C9  SING N N 15 
A1BML C2 N2  SING Y N 16 
A1BML N3 C9  SING N N 17 
A1BML C4 H2  SING N N 18 
A1BML C6 H3  SING N N 19 
A1BML C6 H4  SING N N 20 
A1BML C7 H5  SING N N 21 
A1BML C7 H6  SING N N 22 
A1BML C8 H9  SING N N 23 
A1BML C8 H8  SING N N 24 
A1BML C3 H1  SING N N 25 
A1BML C9 H10 SING N N 26 
A1BML C9 H11 SING N N 27 
A1BML N4 H7  SING N N 28 
# 
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 
A1BML SMILES           ACDLabs              14.52   "FC(F)(F)c1nc(ncc1)N1CCNCC1"                                                     
A1BML InChI            InChI                1.06    "InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2" 
A1BML InChIKey         InChI                1.06    WBJVPAABGFBMJQ-UHFFFAOYSA-N                                                      
A1BML SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1ccnc(n1)N2CCNCC2"                                                     
A1BML SMILES           CACTVS               3.385   "FC(F)(F)c1ccnc(n1)N2CCNCC2"                                                     
A1BML SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1C(F)(F)F)N2CCNCC2"                                                     
A1BML SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc(nc1C(F)(F)F)N2CCNCC2"                                                     
# 
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 
A1BML "SYSTEMATIC NAME" ACDLabs              14.52   "2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine" 
A1BML "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BML "Create component" 2024-12-23 RCSB 
A1BML "Initial release"  2025-08-13 RCSB 
# 
