data_A1BDI
# 
_chem_comp.id                                    A1BDI 
_chem_comp.name                                  4-fluoro-1H-pyrazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        86.068 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDI 
_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        7HKP 
_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 
A1BDI N1 N1 N 0 1 Y N N N N N -15.549 -69.345 -19.785 1.440  0.652  -0.000 N1 A1BDI 1 
A1BDI N  N2 N 0 1 Y N N N N N -15.190 -68.461 -20.738 1.412  -0.748 0.000  N  A1BDI 2 
A1BDI C  C1 C 0 1 Y N N N N N -13.521 -69.912 -20.331 -0.648 0.009  -0.000 C  A1BDI 3 
A1BDI C1 C2 C 0 1 Y N N N N N -13.950 -68.789 -21.083 0.161  -1.133 0.000  C1 A1BDI 4 
A1BDI C2 C3 C 0 1 Y N N N N N -14.574 -70.217 -19.520 0.163  1.094  -0.000 C2 A1BDI 5 
A1BDI F  F1 F 0 1 N N N N N N -12.327 -70.544 -20.436 -1.999 0.027  0.000  F  A1BDI 6 
A1BDI H  H1 H 0 1 N N N N N N -16.440 -69.347 -19.331 2.236  1.207  0.003  H  A1BDI 7 
A1BDI H1 H2 H 0 1 N N N N N N -13.357 -68.277 -21.826 -0.187 -2.155 0.000  H1 A1BDI 8 
A1BDI H2 H3 H 0 1 N N N N N N -14.612 -71.017 -18.796 -0.154 2.126  0.003  H2 A1BDI 9 
# 
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 
A1BDI C  F  SING N N 1 
A1BDI C  C1 SING Y N 2 
A1BDI C1 N  DOUB Y N 3 
A1BDI N  N1 SING Y N 4 
A1BDI N1 C2 SING Y N 5 
A1BDI C2 C  DOUB Y N 6 
A1BDI N1 H  SING N N 7 
A1BDI C1 H1 SING N N 8 
A1BDI C2 H2 SING N N 9 
# 
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 
A1BDI SMILES           ACDLabs              14.52   "Fc1c[NH]nc1"                                   
A1BDI InChI            InChI                1.06    "InChI=1S/C3H3FN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" 
A1BDI InChIKey         InChI                1.06    RYXJXPHWRBWEEB-UHFFFAOYSA-N                     
A1BDI SMILES_CANONICAL CACTVS               3.385   "Fc1c[nH]nc1"                                   
A1BDI SMILES           CACTVS               3.385   "Fc1c[nH]nc1"                                   
A1BDI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cn[nH]1)F"                                 
A1BDI SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cn[nH]1)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 
A1BDI "SYSTEMATIC NAME" ACDLabs              14.52   4-fluoro-1H-pyrazole         
A1BDI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-fluoranyl-1~{H}-pyrazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDI "Create component" 2024-10-15 RCSB 
A1BDI "Initial release"  2024-10-30 RCSB 
# 
