data_A1H8H
# 
_chem_comp.id                                    A1H8H 
_chem_comp.name                                  "1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-2-yl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_chem_comp.pdbx_modified_date                    2024-05-17 
_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                        225.195 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8H 
_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        8CFZ 
_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_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 
A1H8H C1  C1  C 0 1 N N N N N N 22.238 24.073 20.686 -1.318 -1.065 -0.001 C1  A1H8H 1  
A1H8H C2  C2  C 0 1 N N N N N N 22.385 24.773 18.212 -3.554 -0.327 -1.171 C2  A1H8H 2  
A1H8H C3  C3  C 0 1 N N N N N N 22.133 27.003 18.736 -4.683 0.039  0.790  C3  A1H8H 3  
A1H8H C7  C4  C 0 1 Y N N N N N 22.782 22.548 24.934 3.286  0.844  -0.006 C7  A1H8H 4  
A1H8H C8  C5  C 0 1 Y N N N N N 24.052 22.089 25.158 3.806  -0.440 0.000  C8  A1H8H 5  
A1H8H C9  C6  C 0 1 Y N N N N N 25.086 22.299 24.292 2.958  -1.539 0.004  C9  A1H8H 6  
A1H8H C10 C7  C 0 1 Y N N N N N 24.831 23.005 23.142 1.594  -1.363 0.003  C10 A1H8H 7  
A1H8H N2  N1  N 0 1 N N N N N N 22.327 26.142 17.738 -4.839 0.094  -0.586 N2  A1H8H 8  
A1H8H O1  O1  O 0 1 N N N N N N 24.335 25.021 21.219 -0.858 1.250  0.005  O1  A1H8H 9  
A1H8H C4  C8  C 0 1 N N N N N N 23.460 24.260 21.562 -0.397 0.128  0.001  C4  A1H8H 10 
A1H8H C5  C9  C 0 1 Y N N N N N 23.566 23.501 22.842 1.058  -0.069 -0.004 C5  A1H8H 11 
A1H8H F2  F1  F 0 1 N N N N N N 21.318 23.704 23.566 1.411  2.291  0.002  F2  A1H8H 12 
A1H8H C6  C10 C 0 1 Y N N N N N 22.576 23.251 23.777 1.918  1.038  -0.002 C6  A1H8H 13 
A1H8H N1  N2  N 0 1 N N N N N N 22.191 25.062 19.623 -2.710 -0.607 0.004  N1  A1H8H 14 
A1H8H F1  F2  F 0 1 N N N N N N 24.291 21.393 26.294 5.144  -0.623 0.002  F1  A1H8H 15 
A1H8H N3  N3  N 0 1 N N N N N N 21.955 26.374 19.884 -3.507 -0.348 1.125  N3  A1H8H 16 
A1H8H H1  H1  H 0 1 N N N N N N 21.335 24.171 21.306 -1.136 -1.664 -0.893 H1  A1H8H 17 
A1H8H H2  H2  H 0 1 N N N N N N 22.269 23.068 20.239 -1.132 -1.669 0.887  H2  A1H8H 18 
A1H8H H3  H3  H 0 1 N N N N N N 23.357 24.299 18.010 -3.683 -1.227 -1.773 H3  A1H8H 19 
A1H8H H4  H4  H 0 1 N N N N N N 21.580 24.150 17.796 -3.125 0.475  -1.771 H4  A1H8H 20 
A1H8H H6  H5  H 0 1 N N N N N N 22.123 28.077 18.621 -5.459 0.293  1.496  H6  A1H8H 21 
A1H8H H7  H6  H 0 1 N N N N N N 21.982 22.365 25.635 3.951  1.695  -0.009 H7  A1H8H 22 
A1H8H H8  H7  H 0 1 N N N N N N 26.075 21.921 24.505 3.372  -2.537 0.008  H8  A1H8H 23 
A1H8H H9  H8  H 0 1 N N N N N N 25.639 23.181 22.447 0.937  -2.220 0.005  H9  A1H8H 24 
A1H8H H5  H9  H 0 1 N N N N N N 22.421 26.408 16.779 -5.638 0.357  -1.070 H5  A1H8H 25 
# 
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 
A1H8H C1  N1  SING N N 1  
A1H8H N1  C2  SING N N 2  
A1H8H C2  N2  SING N N 3  
A1H8H N2  C3  SING N N 4  
A1H8H C3  N3  DOUB N N 5  
A1H8H C1  C4  SING N N 6  
A1H8H C4  O1  DOUB N N 7  
A1H8H C4  C5  SING N N 8  
A1H8H C5  C6  DOUB Y N 9  
A1H8H C6  C7  SING Y N 10 
A1H8H C7  C8  DOUB Y N 11 
A1H8H C8  C9  SING Y N 12 
A1H8H C9  C10 DOUB Y N 13 
A1H8H C8  F1  SING N N 14 
A1H8H C6  F2  SING N N 15 
A1H8H N1  N3  SING N N 16 
A1H8H C5  C10 SING Y N 17 
A1H8H C1  H1  SING N N 18 
A1H8H C1  H2  SING N N 19 
A1H8H C2  H3  SING N N 20 
A1H8H C2  H4  SING N N 21 
A1H8H C3  H6  SING N N 22 
A1H8H C7  H7  SING N N 23 
A1H8H C9  H8  SING N N 24 
A1H8H C10 H9  SING N N 25 
A1H8H N2  H5  SING N N 26 
# 
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 
A1H8H InChI            InChI                1.06  "InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5H,4,6H2,(H,13,14)" 
A1H8H InChIKey         InChI                1.06  UWNAFSDCDMGFTR-UHFFFAOYSA-N                                                                
A1H8H SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(C(=O)CN2CNC=N2)c(F)c1"                                                             
A1H8H SMILES           CACTVS               3.385 "Fc1ccc(C(=O)CN2CNC=N2)c(F)c1"                                                             
A1H8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)C(=O)CN2CNC=N2"                                                             
A1H8H SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)F)C(=O)CN2CNC=N2"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H8H 
_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        "1-[2,4-bis(fluoranyl)phenyl]-2-(3,4-dihydro-1,2,4-triazol-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 
A1H8H "Create component" 2024-04-16 PDBE 
A1H8H "Initial release"  2024-05-22 RCSB 
# 
