data_A1EFQ
# 
_chem_comp.id                                    A1EFQ 
_chem_comp.name                                  "1-(1H-pyrazol-3-yl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H6 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-12 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        110.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EFQ 
_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        9KGO 
_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 
A1EFQ N1 N1 N 0 1 Y N N N N N -21.098 22.989 18.939 2.024  0.737  -0.002 N1 A1EFQ 1  
A1EFQ C4 C1 C 0 1 Y N N N N N -22.210 24.815 18.568 0.924  -1.146 0.003  C4 A1EFQ 2  
A1EFQ C5 C2 C 0 1 Y N N N N N -21.509 23.821 17.970 2.167  -0.612 -0.003 C5 A1EFQ 3  
A1EFQ C1 C3 C 0 1 N N N N N N -22.698 24.659 22.441 -2.238 1.173  -0.002 C1 A1EFQ 4  
A1EFQ C2 C4 C 0 1 N N N N N N -22.816 25.256 21.071 -1.433 -0.101 -0.000 C2 A1EFQ 5  
A1EFQ C3 C5 C 0 1 Y N N N N N -22.214 24.521 19.938 0.036  -0.042 0.002  C3 A1EFQ 6  
A1EFQ N2 N2 N 0 1 Y N N N N N -21.515 23.400 20.158 0.778  1.051  0.004  N2 A1EFQ 7  
A1EFQ O1 O1 O 0 1 N N N N N N -23.365 26.337 20.888 -1.996 -1.175 -0.001 O1 A1EFQ 8  
A1EFQ H1 H1 H 0 1 N N N N N N -20.551 22.167 18.780 2.756  1.373  -0.002 H1 A1EFQ 9  
A1EFQ H2 H2 H 0 1 N N N N N N -22.673 25.663 18.085 0.664  -2.194 0.002  H2 A1EFQ 10 
A1EFQ H3 H3 H 0 1 N N N N N N -21.317 23.718 16.912 3.099  -1.157 -0.008 H3 A1EFQ 11 
A1EFQ H4 H4 H 0 1 N N N N N N -23.164 25.332 23.176 -1.564 2.029  -0.001 H4 A1EFQ 12 
A1EFQ H5 H5 H 0 1 N N N N N N -23.208 23.685 22.461 -2.865 1.205  -0.892 H5 A1EFQ 13 
A1EFQ H6 H6 H 0 1 N N N N N N -21.636 24.522 22.691 -2.868 1.205  0.887  H6 A1EFQ 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 
A1EFQ C5 C4 DOUB Y N 1  
A1EFQ C5 N1 SING Y N 2  
A1EFQ C4 C3 SING Y N 3  
A1EFQ N1 N2 SING Y N 4  
A1EFQ C3 N2 DOUB Y N 5  
A1EFQ C3 C2 SING N N 6  
A1EFQ O1 C2 DOUB N N 7  
A1EFQ C2 C1 SING N N 8  
A1EFQ N1 H1 SING N N 9  
A1EFQ C4 H2 SING N N 10 
A1EFQ C5 H3 SING N N 11 
A1EFQ C1 H4 SING N N 12 
A1EFQ C1 H5 SING N N 13 
A1EFQ C1 H6 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 
A1EFQ InChI            InChI                1.06  "InChI=1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)" 
A1EFQ InChIKey         InChI                1.06  BHTZCIGVYSJBQB-UHFFFAOYSA-N                             
A1EFQ SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1cc[nH]n1"                                      
A1EFQ SMILES           CACTVS               3.385 "CC(=O)c1cc[nH]n1"                                      
A1EFQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc[nH]n1"                                      
A1EFQ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc[nH]n1"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EFQ 
_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-(1~{H}-pyrazol-3-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 
A1EFQ "Create component" 2024-11-12 PDBC 
A1EFQ "Initial release"  2025-11-12 RCSB 
# 
