data_A1IGM
# 
_chem_comp.id                                    A1IGM 
_chem_comp.name                                  1-methylpyrrole-2-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_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                        124.141 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGM 
_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        9FWO 
_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 
A1IGM N1 N1 N 0 1 Y N N N N N -13.312 6.866 -36.143 0.949  -0.670 -0.017 N1 A1IGM 1  
A1IGM C4 C1 C 0 1 Y N N N N N -13.870 8.798 -35.176 0.593  1.523  0.032  C4 A1IGM 2  
A1IGM C5 C2 C 0 1 Y N N N N N -13.212 8.001 -34.238 1.970  1.283  0.022  C5 A1IGM 3  
A1IGM C6 C3 C 0 1 Y N N N N N -12.879 6.828 -34.859 2.158  -0.058 -0.008 C6 A1IGM 4  
A1IGM C1 C4 C 0 1 N N N N N N -13.143 5.761 -37.085 0.725  -2.118 -0.042 C1 A1IGM 5  
A1IGM C2 C5 C 0 1 Y N N N N N -13.920 8.088 -36.363 -0.032 0.294  0.008  C2 A1IGM 6  
A1IGM C3 C6 C 0 1 N N N N N N -14.504 8.461 -37.658 -1.480 0.058  0.008  C3 A1IGM 7  
A1IGM N2 N2 N 0 1 N N N N N N -15.580 9.238 -37.621 -2.333 1.099  -0.068 N2 A1IGM 8  
A1IGM O1 O1 O 0 1 N N N N N N -13.996 8.081 -38.720 -1.911 -1.078 0.077  O1 A1IGM 9  
A1IGM H6 H1 H 0 1 N N N N N N -14.267 9.788 -35.007 0.109  2.488  0.056  H6 A1IGM 10 
A1IGM H7 H2 H 0 1 N N N N N N -13.004 8.262 -33.211 2.747  2.034  0.035  H7 A1IGM 11 
A1IGM H8 H3 H 0 1 N N N N N N -12.355 6.003 -34.399 3.116  -0.558 -0.023 H8 A1IGM 12 
A1IGM H3 H4 H 0 1 N N N N N N -12.615 4.933 -36.589 0.563  -2.443 -1.070 H3 A1IGM 13 
A1IGM H1 H5 H 0 1 N N N N N N -14.130 5.415 -37.425 1.597  -2.628 0.367  H1 A1IGM 14 
A1IGM H2 H6 H 0 1 N N N N N N -12.556 6.103 -37.950 -0.153 -2.360 0.557  H2 A1IGM 15 
A1IGM H4 H7 H 0 1 N N N N N N -16.010 9.538 -38.473 -1.991 1.997  -0.197 H4 A1IGM 16 
A1IGM H5 H8 H 0 1 N N N N N N -15.960 9.524 -36.741 -3.288 0.949  0.005  H5 A1IGM 17 
# 
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 
A1IGM C1 N1 SING N N 1  
A1IGM N1 C2 SING Y N 2  
A1IGM C2 C3 SING N N 3  
A1IGM C3 N2 SING N N 4  
A1IGM C3 O1 DOUB N N 5  
A1IGM C2 C4 DOUB Y N 6  
A1IGM C4 C5 SING Y N 7  
A1IGM C5 C6 DOUB Y N 8  
A1IGM N1 C6 SING Y N 9  
A1IGM C4 H6 SING N N 10 
A1IGM C5 H7 SING N N 11 
A1IGM C6 H8 SING N N 12 
A1IGM C1 H3 SING N N 13 
A1IGM C1 H1 SING N N 14 
A1IGM C1 H2 SING N N 15 
A1IGM N2 H4 SING N N 16 
A1IGM N2 H5 SING N N 17 
# 
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 
A1IGM InChI            InChI                1.06  "InChI=1S/C6H8N2O/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3,(H2,7,9)" 
A1IGM InChIKey         InChI                1.06  FLJBIGAZJFDVTC-UHFFFAOYSA-N                                
A1IGM SMILES_CANONICAL CACTVS               3.385 "Cn1cccc1C(N)=O"                                           
A1IGM SMILES           CACTVS               3.385 "Cn1cccc1C(N)=O"                                           
A1IGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cccc1C(=O)N"                                           
A1IGM SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cccc1C(=O)N"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IGM 
_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-methylpyrrole-2-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 
A1IGM "Create component" 2024-07-01 PDBE 
A1IGM "Initial release"  2025-07-09 RCSB 
# 
