data_A1I6E
# 
_chem_comp.id                                    A1I6E 
_chem_comp.name                                  "2-(methylamino)pyridine-3-carboxamide" 
_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                     2025-03-18 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                     A1I6E 
_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        9QEO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I6E C01  C1 C 0 1 Y N N N N N 32.314 0.348  6.456 0.487  0.414  0.015  C01  A1I6E 1  
A1I6E C02  C2 C 0 1 Y N N N N N 33.433 1.013  6.960 0.416  1.812  0.010  C02  A1I6E 2  
A1I6E C03  C3 C 0 1 Y N N N N N 34.419 0.255  7.577 -0.832 2.407  0.008  C03  A1I6E 3  
A1I6E C04  C4 C 0 1 Y N N N N N 34.260 -1.128 7.669 -1.966 1.612  0.011  C04  A1I6E 4  
A1I6E C06  C5 C 0 1 Y N N N N N 32.212 -1.039 6.593 -0.709 -0.324 0.018  C06  A1I6E 5  
A1I6E C08  C6 C 0 1 N N N N N N 30.692 -3.064 6.502 -1.903 -2.480 -0.096 C08  A1I6E 6  
A1I6E C09  C7 C 0 1 N N N N N N 31.197 1.163  5.763 1.792  -0.272 0.011  C09  A1I6E 7  
A1I6E N05  N1 N 0 1 Y N N N N N 33.187 -1.728 7.183 -1.878 0.297  0.016  N05  A1I6E 8  
A1I6E N07  N2 N 0 1 N N N N N N 31.044 -1.730 6.073 -0.664 -1.706 0.022  N07  A1I6E 9  
A1I6E N10  N3 N 0 1 N N N N N N 31.076 2.583  5.999 2.928  0.443  -0.114 N10  A1I6E 10 
A1I6E O11  O1 O 0 1 N N N N N N 30.422 0.657  5.025 1.844  -1.482 0.120  O11  A1I6E 11 
A1I6E H021 H1 H 0 0 N N N N N N 33.529 2.085  6.873 1.315  2.411  0.008  H021 A1I6E 12 
A1I6E H031 H2 H 0 0 N N N N N N 35.300 0.731  7.982 -0.922 3.483  0.005  H031 A1I6E 13 
A1I6E H041 H3 H 0 0 N N N N N N 35.028 -1.719 8.146 -2.940 2.079  0.010  H041 A1I6E 14 
A1I6E H081 H4 H 0 0 N N N N N N 29.778 -3.388 5.982 -2.564 -2.235 0.735  H081 A1I6E 15 
A1I6E H082 H5 H 0 0 N N N N N N 31.514 -3.755 6.263 -2.395 -2.235 -1.037 H082 A1I6E 16 
A1I6E H083 H6 H 0 0 N N N N N N 30.516 -3.065 7.588 -1.670 -3.544 -0.074 H083 A1I6E 17 
A1I6E H071 H7 H 0 0 N N N N N N 30.257 -1.150 6.286 0.188  -2.164 0.103  H071 A1I6E 18 
A1I6E H102 H8 H 0 0 N N N N N N 30.355 3.106  5.545 2.887  1.408  -0.202 H102 A1I6E 19 
A1I6E H101 H9 H 0 0 N N N N N N 31.714 3.043  6.617 3.787  -0.009 -0.117 H101 A1I6E 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 
A1I6E C03 C02  DOUB Y N 1  
A1I6E C04 C03  SING Y N 2  
A1I6E N05 C04  DOUB Y N 3  
A1I6E C06 N05  SING Y N 4  
A1I6E N07 C06  SING N N 5  
A1I6E C08 N07  SING N N 6  
A1I6E C02 C01  SING Y N 7  
A1I6E C09 C01  SING N N 8  
A1I6E N10 C09  SING N N 9  
A1I6E O11 C09  DOUB N N 10 
A1I6E C01 C06  DOUB Y N 11 
A1I6E C02 H021 SING N N 12 
A1I6E C03 H031 SING N N 13 
A1I6E C04 H041 SING N N 14 
A1I6E C08 H081 SING N N 15 
A1I6E C08 H082 SING N N 16 
A1I6E C08 H083 SING N N 17 
A1I6E N07 H071 SING N N 18 
A1I6E N10 H102 SING N N 19 
A1I6E N10 H101 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 
A1I6E InChI            InChI                1.06  "InChI=1S/C7H9N3O/c1-9-7-5(6(8)11)3-2-4-10-7/h2-4H,1H3,(H2,8,11)(H,9,10)" 
A1I6E InChIKey         InChI                1.06  DVBVURADALKRQB-UHFFFAOYSA-N                                               
A1I6E SMILES_CANONICAL CACTVS               3.385 "CNc1ncccc1C(N)=O"                                                        
A1I6E SMILES           CACTVS               3.385 "CNc1ncccc1C(N)=O"                                                        
A1I6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1c(cccn1)C(=O)N"                                                      
A1I6E SMILES           "OpenEye OEToolkits" 2.0.7 "CNc1c(cccn1)C(=O)N"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1I6E 
_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        "2-(methylamino)pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I6E "Create component" 2025-03-18 PDBE 
A1I6E "Initial release"  2025-07-09 RCSB 
# 
