data_A1CRB
# 
_chem_comp.id                                    A1CRB 
_chem_comp.name                                  "2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 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                     2025-08-26 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        178.112 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CRB 
_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        7IBE 
_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 
A1CRB C01 C1 C 0 1 N N N N N N 18.404 -10.521 5.446 2.362  1.910  0.000  C01 A1CRB 1  
A1CRB N02 N1 N 0 1 Y N N N N N 17.680 -11.404 4.509 2.060  0.476  -0.003 N02 A1CRB 2  
A1CRB C03 C2 C 0 1 Y N N N N N 18.220 -11.936 3.312 2.960  -0.534 0.000  C03 A1CRB 3  
A1CRB C04 C3 C 0 1 Y N N N N N 17.207 -12.720 2.708 2.257  -1.697 0.002  C04 A1CRB 4  
A1CRB N05 N2 N 0 1 Y N N N N N 16.059 -12.677 3.509 0.961  -1.404 0.000  N05 A1CRB 5  
A1CRB C06 C4 C 0 1 Y N N N N N 16.328 -11.867 4.624 0.816  -0.093 -0.003 C06 A1CRB 6  
A1CRB C07 C5 C 0 1 N N N N N N 15.338 -11.542 5.759 -0.460 0.629  0.000  C07 A1CRB 7  
A1CRB O08 O1 O 0 1 N N N N N N 15.528 -10.931 6.807 -0.469 1.843  0.003  O08 A1CRB 8  
A1CRB C09 C6 C 0 1 N N N N N N 13.880 -12.024 5.655 -1.758 -0.135 -0.000 C09 A1CRB 9  
A1CRB F10 F1 F 0 1 N N N N N N 13.553 -12.958 6.585 -2.494 0.195  1.143  F10 A1CRB 10 
A1CRB F11 F2 F 0 1 N N N N N N 12.996 -11.023 5.858 -2.496 0.200  -1.141 F11 A1CRB 11 
A1CRB F12 F3 F 0 1 N N N N N N 13.597 -12.564 4.455 -1.492 -1.508 -0.003 F12 A1CRB 12 
A1CRB H1  H1 H 0 1 N N N N N N 17.746 -10.260 6.288 2.438  2.263  1.029  H1  A1CRB 13 
A1CRB H2  H2 H 0 1 N N N N N N 19.296 -11.042 5.826 3.307  2.083  -0.514 H2  A1CRB 14 
A1CRB H3  H3 H 0 1 N N N N N N 18.710 -9.603  4.922 1.565  2.450  -0.512 H3  A1CRB 15 
A1CRB H4  H4 H 0 1 N N N N N N 19.218 -11.774 2.931 4.035  -0.435 0.001  H4  A1CRB 16 
A1CRB H5  H5 H 0 1 N N N N N N 17.304 -13.263 1.780 2.681  -2.690 0.004  H5  A1CRB 17 
# 
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 
A1CRB C04 C03 DOUB Y N 1  
A1CRB C04 N05 SING Y N 2  
A1CRB C03 N02 SING Y N 3  
A1CRB N05 C06 DOUB Y N 4  
A1CRB F12 C09 SING N N 5  
A1CRB N02 C06 SING Y N 6  
A1CRB N02 C01 SING N N 7  
A1CRB C06 C07 SING N N 8  
A1CRB C09 C07 SING N N 9  
A1CRB C09 F11 SING N N 10 
A1CRB C09 F10 SING N N 11 
A1CRB C07 O08 DOUB N N 12 
A1CRB C01 H1  SING N N 13 
A1CRB C01 H2  SING N N 14 
A1CRB C01 H3  SING N N 15 
A1CRB C03 H4  SING N N 16 
A1CRB C04 H5  SING N N 17 
# 
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 
A1CRB SMILES           ACDLabs              14.52   "O=C(c1nccn1C)C(F)(F)F"                                       
A1CRB InChI            InChI                1.06    "InChI=1S/C6H5F3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3" 
A1CRB InChIKey         InChI                1.06    HZBPTKJLNVNRBB-UHFFFAOYSA-N                                   
A1CRB SMILES_CANONICAL CACTVS               3.385   "Cn1ccnc1C(=O)C(F)(F)F"                                       
A1CRB SMILES           CACTVS               3.385   "Cn1ccnc1C(=O)C(F)(F)F"                                       
A1CRB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1ccnc1C(=O)C(F)(F)F"                                       
A1CRB SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1ccnc1C(=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 
A1CRB "SYSTEMATIC NAME" ACDLabs              14.52   "2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one" 
A1CRB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,2,2-tris(fluoranyl)-1-(1-methylimidazol-2-yl)ethanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CRB "Create component" 2025-08-26 RCSB 
A1CRB "Initial release"  2025-10-22 RCSB 
# 
