data_A1ED2
# 
_chem_comp.id                                    A1ED2 
_chem_comp.name                                  1-methylpyridin-2-one 
_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                         "694-85-9 " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-17 
_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                     A1ED2 
_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        9JYV 
_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 
A1ED2 N1 N1 N 0 1 N N N N N N 37.799 -15.225 14.505 0.602  -0.580 -0.002 N1 A1ED2 1  
A1ED2 C4 C1 C 0 1 N N N N N N 39.925 -13.581 15.060 -1.933 0.479  0.001  C4 A1ED2 2  
A1ED2 C5 C2 C 0 1 N N N N N N 39.277 -13.447 13.885 -0.851 1.310  0.002  C5 A1ED2 3  
A1ED2 C6 C3 C 0 1 N N N N N N 38.165 -14.278 13.550 0.441  0.757  -0.001 C6 A1ED2 4  
A1ED2 C1 C4 C 0 1 N N N N N N 36.661 -16.099 14.205 1.953  -1.146 0.002  C1 A1ED2 5  
A1ED2 C2 C5 C 0 1 N N N N N N 38.471 -15.345 15.693 -0.473 -1.408 -0.001 C2 A1ED2 6  
A1ED2 C3 C6 C 0 1 N N N N N N 39.517 -14.551 15.991 -1.731 -0.909 -0.000 C3 A1ED2 7  
A1ED2 O1 O1 O 0 1 N N N N N N 37.514 -14.210 12.495 1.417  1.490  -0.001 O1 A1ED2 8  
A1ED2 H1 H1 H 0 1 N N N N N N 40.763 -12.939 15.287 -2.934 0.885  0.002  H1 A1ED2 9  
A1ED2 H2 H2 H 0 1 N N N N N N 39.606 -12.695 13.183 -0.987 2.381  0.002  H2 A1ED2 10 
A1ED2 H3 H3 H 0 1 N N N N N N 36.495 -16.787 15.047 2.290  -1.290 -1.024 H3 A1ED2 11 
A1ED2 H4 H4 H 0 1 N N N N N N 35.760 -15.487 14.048 2.631  -0.464 0.516  H4 A1ED2 12 
A1ED2 H5 H5 H 0 1 N N N N N N 36.874 -16.678 13.294 1.943  -2.106 0.519  H5 A1ED2 13 
A1ED2 H6 H6 H 0 1 N N N N N N 38.155 -16.092 16.406 -0.323 -2.478 -0.002 H6 A1ED2 14 
A1ED2 H7 H7 H 0 1 N N N N N N 40.035 -14.658 16.933 -2.579 -1.578 -0.000 H7 A1ED2 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 
A1ED2 O1 C6 DOUB N N 1  
A1ED2 C6 C5 SING N N 2  
A1ED2 C6 N1 SING N N 3  
A1ED2 C5 C4 DOUB N N 4  
A1ED2 C1 N1 SING N N 5  
A1ED2 N1 C2 SING N N 6  
A1ED2 C4 C3 SING N N 7  
A1ED2 C2 C3 DOUB N N 8  
A1ED2 C4 H1 SING N N 9  
A1ED2 C5 H2 SING N N 10 
A1ED2 C1 H3 SING N N 11 
A1ED2 C1 H4 SING N N 12 
A1ED2 C1 H5 SING N N 13 
A1ED2 C2 H6 SING N N 14 
A1ED2 C3 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 
A1ED2 InChI            InChI                1.06  "InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3" 
A1ED2 InChIKey         InChI                1.06  DVVGIUUJYPYENY-UHFFFAOYSA-N                    
A1ED2 SMILES_CANONICAL CACTVS               3.385 CN1C=CC=CC1=O                                  
A1ED2 SMILES           CACTVS               3.385 CN1C=CC=CC1=O                                  
A1ED2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1C=CC=CC1=O                                  
A1ED2 SMILES           "OpenEye OEToolkits" 2.0.7 CN1C=CC=CC1=O                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1ED2 
_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-methylpyridin-2-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ED2 "Create component" 2024-10-17 PDBC 
A1ED2 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1ED2 
_pdbx_chem_comp_synonyms.name         "694-85-9 " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
