data_A1IGR
# 
_chem_comp.id                                    A1IGR 
_chem_comp.name                                  1H-indole-3-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 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                        160.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGR 
_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        9FWM 
_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 
A1IGR N1 N1 N 0 1 N N N N N N -1.913 23.243 9.702  3.443  0.155  0.000  N1 A1IGR 1  
A1IGR C4 C1 C 0 1 Y N N N N N -3.520 19.354 11.613 -1.206 0.939  0.002  C4 A1IGR 2  
A1IGR C5 C2 C 0 1 Y N N N N N -2.349 20.130 11.713 -0.371 -0.190 0.001  C5 A1IGR 3  
A1IGR C6 C3 C 0 1 Y N N N N N -1.287 19.638 12.481 -0.925 -1.468 -0.000 C6 A1IGR 4  
A1IGR C7 C4 C 0 1 Y N N N N N -1.408 18.399 13.075 -2.294 -1.618 -0.001 C7 A1IGR 5  
A1IGR C8 C5 C 0 1 Y N N N N N -2.581 17.655 12.964 -3.121 -0.503 -0.000 C8 A1IGR 6  
A1IGR C1 C6 C 0 1 N N N N N N -1.635 22.418 10.711 2.246  -0.464 -0.000 C1 A1IGR 7  
A1IGR C2 C7 C 0 1 Y N N N N N -2.572 21.321 10.927 1.009  0.328  0.001  C2 A1IGR 8  
A1IGR C3 C8 C 0 1 Y N N N N N -3.841 21.197 10.393 0.911  1.689  0.002  C3 A1IGR 9  
A1IGR N2 N2 N 0 1 Y N N N N N -4.404 20.043 10.812 -0.393 2.054  -0.004 N2 A1IGR 10 
A1IGR C9 C9 C 0 1 Y N N N N N -3.658 18.123 12.246 -2.586 0.767  0.002  C9 A1IGR 11 
A1IGR O1 O1 O 0 1 N N N N N N -0.627 22.551 11.423 2.190  -1.680 -0.001 O1 A1IGR 12 
A1IGR H1 H1 H 0 1 N N N N N N -1.298 24.004 9.495  3.488  1.124  0.001  H1 A1IGR 13 
A1IGR H2 H2 H 0 1 N N N N N N -2.736 23.101 9.152  4.260  -0.368 0.004  H2 A1IGR 14 
A1IGR H5 H3 H 0 1 N N N N N N -0.386 20.220 12.607 -0.284 -2.337 -0.001 H5 A1IGR 15 
A1IGR H6 H4 H 0 1 N N N N N N -0.578 17.998 13.637 -2.727 -2.607 -0.002 H6 A1IGR 16 
A1IGR H7 H5 H 0 1 N N N N N N -2.646 16.693 13.451 -4.193 -0.632 -0.001 H7 A1IGR 17 
A1IGR H3 H6 H 0 1 N N N N N N -4.312 21.916 9.739  1.748  2.372  0.002  H3 A1IGR 18 
A1IGR H4 H7 H 0 1 N N N N N N -5.325 19.735 10.576 -0.711 2.970  -0.005 H4 A1IGR 19 
A1IGR H8 H8 H 0 1 N N N N N N -4.575 17.556 12.177 -3.238 1.628  0.002  H8 A1IGR 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 
A1IGR N1 C1 SING N N 1  
A1IGR C1 C2 SING N N 2  
A1IGR C2 C3 DOUB Y N 3  
A1IGR C3 N2 SING Y N 4  
A1IGR N2 C4 SING Y N 5  
A1IGR C4 C5 DOUB Y N 6  
A1IGR C5 C6 SING Y N 7  
A1IGR C6 C7 DOUB Y N 8  
A1IGR C7 C8 SING Y N 9  
A1IGR C8 C9 DOUB Y N 10 
A1IGR C1 O1 DOUB N N 11 
A1IGR C2 C5 SING Y N 12 
A1IGR C4 C9 SING Y N 13 
A1IGR N1 H1 SING N N 14 
A1IGR N1 H2 SING N N 15 
A1IGR C6 H5 SING N N 16 
A1IGR C7 H6 SING N N 17 
A1IGR C8 H7 SING N N 18 
A1IGR C3 H3 SING N N 19 
A1IGR N2 H4 SING N N 20 
A1IGR C9 H8 SING N N 21 
# 
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 
A1IGR InChI            InChI                1.06  "InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)" 
A1IGR InChIKey         InChI                1.06  LSGKMZLPZFPAIN-UHFFFAOYSA-N                                            
A1IGR SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1c[nH]c2ccccc12"                                               
A1IGR SMILES           CACTVS               3.385 "NC(=O)c1c[nH]c2ccccc12"                                               
A1IGR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)C(=O)N"                                           
A1IGR SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)C(=O)N"                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IGR 
_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~{H}-indole-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 
A1IGR "Create component" 2024-07-01 PDBE 
A1IGR "Initial release"  2025-07-09 RCSB 
# 
