data_A1ED9
# 
_chem_comp.id                                    A1ED9 
_chem_comp.name                                  "1-(1H-pyrrol-3-yl)ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-Acetylpyrrole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-18 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        109.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ED9 
_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        9JZU 
_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 
A1ED9 N1 N1 N 0 1 Y N N N N N 39.903 -17.732 13.797 2.152  0.599  0.000  N1 A1ED9 1  
A1ED9 C4 C1 C 0 1 Y N N N N N 38.280 -17.017 15.117 0.845  -1.180 -0.004 C4 A1ED9 2  
A1ED9 C5 C2 C 0 1 Y N N N N N 39.330 -17.881 15.021 2.123  -0.765 0.002  C5 A1ED9 3  
A1ED9 C6 C3 C 0 1 Y N N N N N 39.239 -16.769 13.099 0.902  1.095  -0.000 C6 A1ED9 4  
A1ED9 C1 C4 C 0 1 N N N N N N 36.002 -15.178 14.405 -2.261 -1.164 0.002  C1 A1ED9 5  
A1ED9 C2 C5 C 0 1 N N N N N N 37.232 -15.270 13.562 -1.446 0.104  0.000  C2 A1ED9 6  
A1ED9 C3 C6 C 0 1 Y N N N N N 38.217 -16.284 13.892 0.017  0.034  0.001  C3 A1ED9 7  
A1ED9 O1 O1 O 0 1 N N N N N N 37.396 -14.500 12.611 -2.002 1.182  -0.001 O1 A1ED9 8  
A1ED9 H1 H1 H 0 1 N N N N N N 40.690 -18.249 13.461 2.960  1.136  0.004  H1 A1ED9 9  
A1ED9 H2 H2 H 0 1 N N N N N N 37.618 -16.907 15.963 0.496  -2.202 -0.005 H2 A1ED9 10 
A1ED9 H3 H3 H 0 1 N N N N N N 39.653 -18.569 15.789 2.990  -1.409 0.006  H3 A1ED9 11 
A1ED9 H4 H4 H 0 1 N N N N N N 39.472 -16.441 12.097 0.636  2.142  -0.001 H4 A1ED9 12 
A1ED9 H5 H5 H 0 1 N N N N N N 35.359 -14.368 14.029 -1.593 -2.025 0.003  H5 A1ED9 13 
A1ED9 H6 H6 H 0 1 N N N N N N 35.455 -16.131 14.360 -2.890 -1.191 0.891  H6 A1ED9 14 
A1ED9 H7 H7 H 0 1 N N N N N N 36.286 -14.967 15.446 -2.889 -1.193 -0.888 H7 A1ED9 15 
# 
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 
A1ED9 O1 C2 DOUB N N 1  
A1ED9 C6 N1 SING Y N 2  
A1ED9 C6 C3 DOUB Y N 3  
A1ED9 C2 C3 SING N N 4  
A1ED9 C2 C1 SING N N 5  
A1ED9 N1 C5 SING Y N 6  
A1ED9 C3 C4 SING Y N 7  
A1ED9 C5 C4 DOUB Y N 8  
A1ED9 N1 H1 SING N N 9  
A1ED9 C4 H2 SING N N 10 
A1ED9 C5 H3 SING N N 11 
A1ED9 C6 H4 SING N N 12 
A1ED9 C1 H5 SING N N 13 
A1ED9 C1 H6 SING N N 14 
A1ED9 C1 H7 SING N N 15 
# 
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 
A1ED9 InChI            InChI                1.06  "InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3" 
A1ED9 InChIKey         InChI                1.06  KHHSXHXUQVNBGA-UHFFFAOYSA-N                      
A1ED9 SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1c[nH]cc1"                               
A1ED9 SMILES           CACTVS               3.385 "CC(=O)c1c[nH]cc1"                               
A1ED9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc[nH]c1"                               
A1ED9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc[nH]c1"                               
# 
_pdbx_chem_comp_identifier.comp_id           A1ED9 
_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}-pyrrol-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 
A1ED9 "Create component" 2024-10-18 PDBC 
A1ED9 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED9 
_pdbx_chem_comp_synonyms.name         3-Acetylpyrrole 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
