data_A1CGO
# 
_chem_comp.id                                    A1CGO 
_chem_comp.name                                  "N-(2-aminopyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        151.166 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGO 
_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        7IFH 
_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 
A1CGO C10 C1 C 0 1 Y N N N N N 28.570 3.564 59.263 -1.266 -0.938 -0.036 C10 A1CGO 1  
A1CGO C01 C2 C 0 1 N N N N N N 26.637 7.305 56.780 3.590  -0.417 0.162  C01 A1CGO 2  
A1CGO C02 C3 C 0 1 N N N N N N 26.687 6.318 57.909 2.198  0.117  -0.059 C02 A1CGO 3  
A1CGO C05 C4 C 0 1 Y N N N N N 27.357 4.161 58.882 -0.163 -0.104 0.156  C05 A1CGO 4  
A1CGO C06 C5 C 0 1 Y N N N N N 26.218 3.791 59.593 -0.364 1.267  0.251  C06 A1CGO 5  
A1CGO C07 C6 C 0 1 Y N N N N N 26.277 2.863 60.640 -1.661 1.753  0.152  C07 A1CGO 6  
A1CGO C08 C7 C 0 1 Y N N N N N 27.536 2.323 60.938 -2.703 0.868  -0.037 C08 A1CGO 7  
A1CGO N04 N1 N 0 1 N N N N N N 27.301 5.102 57.831 1.128  -0.641 0.250  N04 A1CGO 8  
A1CGO N09 N2 N 0 1 Y N N N N N 28.656 2.667 60.269 -2.485 -0.431 -0.124 N09 A1CGO 9  
A1CGO N11 N3 N 0 1 N N N N N N 29.778 3.866 58.605 -1.082 -2.314 -0.139 N11 A1CGO 10 
A1CGO O03 O1 O 0 1 N N N N N N 26.155 6.637 59.008 2.041  1.230  -0.515 O03 A1CGO 11 
A1CGO H1  H1 H 0 1 N N N N N N 26.109 8.213 57.109 4.320  0.332  -0.144 H1  A1CGO 12 
A1CGO H2  H2 H 0 1 N N N N N N 27.661 7.566 56.476 3.727  -0.648 1.218  H2  A1CGO 13 
A1CGO H3  H3 H 0 1 N N N N N N 26.104 6.860 55.927 3.729  -1.323 -0.429 H3  A1CGO 14 
A1CGO H4  H4 H 0 1 N N N N N N 25.267 4.230 59.331 0.468  1.939  0.400  H4  A1CGO 15 
A1CGO H5  H5 H 0 1 N N N N N N 25.394 2.577 61.192 -1.852 2.813  0.223  H5  A1CGO 16 
A1CGO H6  H6 H 0 1 N N N N N N 27.613 1.601 61.737 -3.713 1.244  -0.114 H6  A1CGO 17 
A1CGO H7  H7 H 0 1 N N N N N N 27.743 4.860 56.967 1.251  -1.559 0.538  H7  A1CGO 18 
A1CGO H8  H8 H 0 1 N N N N N N 30.523 3.340 59.016 -1.845 -2.897 -0.276 H8  A1CGO 19 
A1CGO H9  H9 H 0 1 N N N N N N 29.698 3.630 57.637 -0.190 -2.690 -0.075 H9  A1CGO 20 
# 
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 
A1CGO C01 C02 SING N N 1  
A1CGO N04 C02 SING N N 2  
A1CGO N04 C05 SING N N 3  
A1CGO C02 O03 DOUB N N 4  
A1CGO N11 C10 SING N N 5  
A1CGO C05 C10 DOUB Y N 6  
A1CGO C05 C06 SING Y N 7  
A1CGO C10 N09 SING Y N 8  
A1CGO C06 C07 DOUB Y N 9  
A1CGO N09 C08 DOUB Y N 10 
A1CGO C07 C08 SING Y N 11 
A1CGO C01 H1  SING N N 12 
A1CGO C01 H2  SING N N 13 
A1CGO C01 H3  SING N N 14 
A1CGO C06 H4  SING N N 15 
A1CGO C07 H5  SING N N 16 
A1CGO C08 H6  SING N N 17 
A1CGO N04 H7  SING N N 18 
A1CGO N11 H8  SING N N 19 
A1CGO N11 H9  SING N N 20 
# 
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 
A1CGO SMILES           ACDLabs              14.52   "Nc1ncccc1NC(C)=O"                                                        
A1CGO InChI            InChI                1.06    "InChI=1S/C7H9N3O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H2,8,9)(H,10,11)" 
A1CGO InChIKey         InChI                1.06    HMDOCRZUNBZAGA-UHFFFAOYSA-N                                               
A1CGO SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1cccnc1N"                                                        
A1CGO SMILES           CACTVS               3.385   "CC(=O)Nc1cccnc1N"                                                        
A1CGO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cccnc1N"                                                        
A1CGO SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)Nc1cccnc1N"                                                        
# 
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 
A1CGO "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2-aminopyridin-3-yl)acetamide"      
A1CGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2-azanylpyridin-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGO "Create component" 2025-06-13 RCSB 
A1CGO "Initial release"  2025-11-05 RCSB 
# 
