data_A1ISJ
# 
_chem_comp.id                                    A1ISJ 
_chem_comp.name                                  6-methoxy-1-methyl-pyridine-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-10-23 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        167.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISJ 
_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        9H5E 
_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 
A1ISJ C1  C1  C 0 1 N N N N N N -21.827 -19.535 -18.100 3.560  -1.310 -0.069 C1  A1ISJ 1  
A1ISJ C3  C2  C 0 1 Y N N N N N -22.721 -19.050 -20.202 1.530  -0.083 0.023  C3  A1ISJ 2  
A1ISJ C7  C3  C 0 1 Y N N N N N -23.751 -18.310 -22.188 -0.463 1.080  -0.005 C7  A1ISJ 3  
A1ISJ C9  C4  C 0 1 N N N N N N -25.042 -18.887 -20.159 1.590  2.321  0.001  C9  A1ISJ 4  
A1ISJ C10 C5  C 0 1 N N N N N N -22.385 -17.837 -24.241 -2.672 -0.076 -0.009 C10 A1ISJ 5  
A1ISJ O2  O1  O 0 1 N N N N N N -23.013 -19.455 -18.899 2.884  -0.055 0.032  O2  A1ISJ 6  
A1ISJ C4  C6  C 0 1 Y N N N N N -21.460 -18.991 -20.781 0.869  -1.308 0.032  C4  A1ISJ 7  
A1ISJ C5  C7  C 0 1 Y N N N N N -21.376 -18.554 -22.116 -0.510 -1.330 0.022  C5  A1ISJ 8  
A1ISJ C6  C8  C 0 1 Y N N N N N -22.521 -18.207 -22.831 -1.196 -0.107 0.003  C6  A1ISJ 9  
A1ISJ N8  N1  N 1 1 Y N N N N N -23.806 -18.709 -20.904 0.853  1.055  0.010  N8  A1ISJ 10 
A1ISJ O11 O2  O 0 1 N N N N N N -21.371 -18.171 -24.844 -3.258 0.990  -0.026 O11 A1ISJ 11 
A1ISJ N12 N2  N 0 1 N N N N N N -23.407 -17.137 -24.846 -3.371 -1.228 -0.001 N12 A1ISJ 12 
A1ISJ H1  H1  H 0 1 N N N N N N -22.091 -19.856 -17.082 3.343  -1.912 0.814  H1  A1ISJ 13 
A1ISJ H2  H2  H 0 1 N N N N N N -21.133 -20.263 -18.545 3.218  -1.836 -0.960 H2  A1ISJ 14 
A1ISJ H3  H3  H 0 1 N N N N N N -21.345 -18.547 -18.059 4.634  -1.140 -0.137 H3  A1ISJ 15 
A1ISJ H4  H4  H 0 1 N N N N N N -24.660 -18.070 -22.719 -0.980 2.028  -0.015 H4  A1ISJ 16 
A1ISJ H5  H5  H 0 1 N N N N N N -24.810 -19.217 -19.136 1.841  2.603  1.023  H5  A1ISJ 17 
A1ISJ H6  H6  H 0 1 N N N N N N -25.588 -17.933 -20.121 2.505  2.205  -0.579 H6  A1ISJ 18 
A1ISJ H7  H7  H 0 1 N N N N N N -25.664 -19.646 -20.657 0.971  3.098  -0.448 H7  A1ISJ 19 
A1ISJ H8  H8  H 0 1 N N N N N N -20.576 -19.270 -20.227 1.430  -2.231 0.046  H8  A1ISJ 20 
A1ISJ H9  H9  H 0 1 N N N N N N -20.410 -18.486 -22.594 -1.049 -2.267 0.029  H9  A1ISJ 21 
A1ISJ H10 H10 H 0 1 N N N N N N -23.337 -16.884 -25.811 -2.904 -2.078 0.013  H10 A1ISJ 22 
A1ISJ H11 H11 H 0 1 N N N N N N -24.219 -16.883 -24.320 -4.340 -1.208 -0.008 H11 A1ISJ 23 
# 
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 
A1ISJ N12 C10 SING N N 1  
A1ISJ O11 C10 DOUB N N 2  
A1ISJ C10 C6  SING N N 3  
A1ISJ C6  C7  DOUB Y N 4  
A1ISJ C6  C5  SING Y N 5  
A1ISJ C7  N8  SING Y N 6  
A1ISJ C5  C4  DOUB Y N 7  
A1ISJ N8  C3  DOUB Y N 8  
A1ISJ N8  C9  SING N N 9  
A1ISJ C4  C3  SING Y N 10 
A1ISJ C3  O2  SING N N 11 
A1ISJ O2  C1  SING N N 12 
A1ISJ C1  H1  SING N N 13 
A1ISJ C1  H2  SING N N 14 
A1ISJ C1  H3  SING N N 15 
A1ISJ C7  H4  SING N N 16 
A1ISJ C9  H5  SING N N 17 
A1ISJ C9  H6  SING N N 18 
A1ISJ C9  H7  SING N N 19 
A1ISJ C4  H8  SING N N 20 
A1ISJ C5  H9  SING N N 21 
A1ISJ N12 H10 SING N N 22 
A1ISJ N12 H11 SING N N 23 
# 
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 
A1ISJ InChI            InChI                1.06  "InChI=1S/C8H10N2O2/c1-10-5-6(8(9)11)3-4-7(10)12-2/h3-5H,1-2H3,(H-,9,11)/p+1" 
A1ISJ InChIKey         InChI                1.06  DRFRNESCSMHEQV-UHFFFAOYSA-O                                                   
A1ISJ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(c[n+]1C)C(N)=O"                                                      
A1ISJ SMILES           CACTVS               3.385 "COc1ccc(c[n+]1C)C(N)=O"                                                      
A1ISJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[n+]1cc(ccc1OC)C(=O)N"                                                      
A1ISJ SMILES           "OpenEye OEToolkits" 2.0.7 "C[n+]1cc(ccc1OC)C(=O)N"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1ISJ 
_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        6-methoxy-1-methyl-pyridin-1-ium-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 
A1ISJ "Create component" 2024-10-23 PDBE 
A1ISJ "Initial release"  2025-05-21 RCSB 
# 
