data_A1CE5
# 
_chem_comp.id                                    A1CE5 
_chem_comp.name                                  1H-indole-2-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                     2025-06-06 
_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                        160.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CE5 
_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        7IEP 
_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 
A1CE5 C10 C1 C 0 1 Y N N N N N 29.945 7.749  63.993 2.103  1.396  -0.003 C10 A1CE5 1  
A1CE5 N12 N1 N 0 1 Y N N N N N 29.379 8.585  66.334 -0.415 1.073  -0.000 N12 A1CE5 2  
A1CE5 C02 C2 C 0 1 N N N N N N 29.538 9.357  68.719 -2.679 -0.068 0.001  C02 A1CE5 3  
A1CE5 C04 C3 C 0 1 Y N N N N N 30.118 8.887  67.480 -1.208 -0.058 0.000  C04 A1CE5 4  
A1CE5 C05 C4 C 0 1 Y N N N N N 31.469 8.649  67.185 -0.413 -1.160 -0.001 C05 A1CE5 5  
A1CE5 C06 C5 C 0 1 Y N N N N N 31.540 8.186  65.826 0.933  -0.721 -0.002 C06 A1CE5 6  
A1CE5 C07 C6 C 0 1 Y N N N N N 32.589 7.804  64.994 2.163  -1.390 -0.004 C07 A1CE5 7  
A1CE5 C08 C7 C 0 1 Y N N N N N 32.316 7.401  63.703 3.325  -0.674 0.006  C08 A1CE5 8  
A1CE5 C09 C8 C 0 1 Y N N N N N 31.004 7.372  63.206 3.300  0.715  0.002  C09 A1CE5 9  
A1CE5 C11 C9 C 0 1 Y N N N N N 30.216 8.161  65.312 0.905  0.688  -0.002 C11 A1CE5 10 
A1CE5 N01 N2 N 0 1 N N N N N N 30.307 9.821  69.787 -3.361 1.094  0.001  N01 A1CE5 11 
A1CE5 O03 O1 O 0 1 N N N N N N 28.311 9.357  68.865 -3.280 -1.126 0.001  O03 A1CE5 12 
A1CE5 H1  H1 H 0 1 N N N N N N 28.934 7.730  63.612 2.094  2.476  -0.002 H1  A1CE5 13 
A1CE5 H2  H2 H 0 1 N N N N N N 28.385 8.663  66.260 -0.737 1.988  0.000  H2  A1CE5 14 
A1CE5 H3  H3 H 0 1 N N N N N N 32.303 8.788  67.856 -0.748 -2.187 -0.001 H3  A1CE5 15 
A1CE5 H4  H4 H 0 1 N N N N N N 33.606 7.823  65.356 2.193  -2.469 -0.004 H4  A1CE5 16 
A1CE5 H5  H5 H 0 1 N N N N N N 33.131 7.101  63.060 4.273  -1.191 0.005  H5  A1CE5 17 
A1CE5 H6  H6 H 0 1 N N N N N N 30.825 7.049  62.191 4.229  1.267  0.001  H6  A1CE5 18 
A1CE5 H7  H7 H 0 1 N N N N N N 29.861 10.135 70.625 -4.331 1.087  0.002  H7  A1CE5 19 
A1CE5 H8  H8 H 0 1 N N N N N N 31.304 9.839  69.714 -2.881 1.937  0.001  H8  A1CE5 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 
A1CE5 C09 C08 DOUB Y N 1  
A1CE5 C09 C10 SING Y N 2  
A1CE5 C08 C07 SING Y N 3  
A1CE5 C10 C11 DOUB Y N 4  
A1CE5 C07 C06 DOUB Y N 5  
A1CE5 C11 C06 SING Y N 6  
A1CE5 C11 N12 SING Y N 7  
A1CE5 C06 C05 SING Y N 8  
A1CE5 N12 C04 SING Y N 9  
A1CE5 C05 C04 DOUB Y N 10 
A1CE5 C04 C02 SING N N 11 
A1CE5 C02 O03 DOUB N N 12 
A1CE5 C02 N01 SING N N 13 
A1CE5 C10 H1  SING N N 14 
A1CE5 N12 H2  SING N N 15 
A1CE5 C05 H3  SING N N 16 
A1CE5 C07 H4  SING N N 17 
A1CE5 C08 H5  SING N N 18 
A1CE5 C09 H6  SING N N 19 
A1CE5 N01 H7  SING N N 20 
A1CE5 N01 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 
A1CE5 SMILES           ACDLabs              14.52   "NC(=O)c1cc2ccccc2[NH]1"                                               
A1CE5 InChI            InChI                1.06    "InChI=1S/C9H8N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H2,10,12)" 
A1CE5 InChIKey         InChI                1.06    VFHUJFBEFDVZPJ-UHFFFAOYSA-N                                            
A1CE5 SMILES_CANONICAL CACTVS               3.385   "NC(=O)c1[nH]c2ccccc2c1"                                               
A1CE5 SMILES           CACTVS               3.385   "NC(=O)c1[nH]c2ccccc2c1"                                               
A1CE5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cc([nH]2)C(=O)N"                                           
A1CE5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)cc([nH]2)C(=O)N"                                           
# 
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 
A1CE5 "SYSTEMATIC NAME" ACDLabs              14.52   1H-indole-2-carboxamide      
A1CE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1~{H}-indole-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 
A1CE5 "Create component" 2025-06-06 RCSB 
A1CE5 "Initial release"  2025-11-05 RCSB 
# 
