data_A1CBK
# 
_chem_comp.id                                    A1CBK 
_chem_comp.name                                  "1-[6-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-2,3-dihydroindol-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_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                        206.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBK 
_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        9OIO 
_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 
A1CBK C2   C1  C 0  1 N N N N N N 41.551 11.932 -24.383 -2.380 -1.317 -0.003 C2   A1CBK 1  
A1CBK C3   C2  C 0  1 N N N N N N 42.266 11.069 -25.365 -3.859 -1.605 0.003  C3   A1CBK 2  
A1CBK C5   C3  C 0  1 Y N N N N N 41.865 13.540 -22.550 -0.597 0.343  0.002  C5   A1CBK 3  
A1CBK C7   C4  C 0  1 Y N N N N N 40.398 14.588 -21.003 1.800  0.132  0.000  C7   A1CBK 4  
A1CBK N8   N1  N 1  1 N N N N N N 39.059 15.073 -20.671 3.011  -0.718 0.001  N8   A1CBK 5  
A1CBK C11  C5  C 0  1 Y N N N N N 41.452 14.946 -20.188 1.925  1.509  -0.001 C11  A1CBK 6  
A1CBK C12  C6  C 0  1 Y N N N N N 42.732 14.598 -20.573 0.792  2.302  -0.002 C12  A1CBK 7  
A1CBK C13  C7  C 0  1 Y N N N N N 42.949 13.903 -21.756 -0.461 1.722  0.000  C13  A1CBK 8  
A1CBK C14  C8  C 0  1 N N N N N N 44.230 13.521 -22.448 -1.841 2.341  0.001  C14  A1CBK 9  
A1CBK C15  C9  C 0  1 N N N N N N 43.757 12.974 -23.799 -2.803 1.143  0.002  C15  A1CBK 10 
A1CBK C6   C10 C 0  1 Y N N N N N 40.571 13.888 -22.179 0.551  -0.451 0.001  C6   A1CBK 11 
A1CBK N4   N2  N 0  1 N N N N N N 42.309 12.783 -23.635 -1.942 -0.042 -0.003 N4   A1CBK 12 
A1CBK O1   O1  O 0  1 N N N N N N 40.348 11.880 -24.248 -1.584 -2.232 -0.003 O1   A1CBK 13 
A1CBK O10  O2  O 0  1 N N N N N N 38.903 15.657 -19.611 2.904  -1.931 0.002  O10  A1CBK 14 
A1CBK O9   O3  O -1 1 N N N N N N 38.162 14.888 -21.480 4.116  -0.205 -0.001 O9   A1CBK 15 
A1CBK H3A  H1  H 0  1 N N N N N N 41.540 10.434 -25.893 -4.221 -1.672 -1.023 H3A  A1CBK 16 
A1CBK H3B  H2  H 0  1 N N N N N N 42.795 11.702 -26.092 -4.044 -2.548 0.516  H3B  A1CBK 17 
A1CBK H3C  H3  H 0  1 N N N N N N 42.991 10.434 -24.835 -4.384 -0.801 0.520  H3C  A1CBK 18 
A1CBK H11  H4  H 0  1 N N N N N N 41.280 15.487 -19.269 2.904  1.964  -0.002 H11  A1CBK 19 
A1CBK H12  H5  H 0  1 N N N N N N 43.571 14.868 -19.949 0.888  3.378  -0.003 H12  A1CBK 20 
A1CBK H14A H6  H 0  0 N N N N N N 44.880 14.398 -22.585 -1.986 2.947  0.896  H14A A1CBK 21 
A1CBK H14B H7  H 0  0 N N N N N N 44.770 12.750 -21.879 -1.987 2.945  -0.895 H14B A1CBK 22 
A1CBK H15A H8  H 0  0 N N N N N N 43.965 13.694 -24.604 -3.425 1.158  0.898  H15A A1CBK 23 
A1CBK H15B H9  H 0  0 N N N N N N 44.252 12.018 -24.026 -3.427 1.157  -0.892 H15B A1CBK 24 
A1CBK H6   H10 H 0  1 N N N N N N 39.725 13.618 -22.794 0.460  -1.528 0.002  H6   A1CBK 25 
# 
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 
A1CBK O1  C2   DOUB N N 1  
A1CBK C2  C3   SING N N 2  
A1CBK C2  N4   SING N N 3  
A1CBK N4  C5   SING N N 4  
A1CBK C5  C6   DOUB Y N 5  
A1CBK C6  C7   SING Y N 6  
A1CBK C7  N8   SING N N 7  
A1CBK N8  O9   SING N N 8  
A1CBK N8  O10  DOUB N N 9  
A1CBK C7  C11  DOUB Y N 10 
A1CBK C11 C12  SING Y N 11 
A1CBK C12 C13  DOUB Y N 12 
A1CBK C13 C14  SING N N 13 
A1CBK C14 C15  SING N N 14 
A1CBK C15 N4   SING N N 15 
A1CBK C13 C5   SING Y N 16 
A1CBK C3  H3A  SING N N 17 
A1CBK C3  H3B  SING N N 18 
A1CBK C3  H3C  SING N N 19 
A1CBK C11 H11  SING N N 20 
A1CBK C12 H12  SING N N 21 
A1CBK C14 H14A SING N N 22 
A1CBK C14 H14B SING N N 23 
A1CBK C15 H15A SING N N 24 
A1CBK C15 H15B SING N N 25 
A1CBK C6  H6   SING N N 26 
# 
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 
A1CBK SMILES           ACDLabs              14.52   "[O-][N+](=O)c1ccc2CCN(c2c1)C(C)=O"                                               
A1CBK InChI            InChI                1.06    "InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-2-3-9(12(14)15)6-10(8)11/h2-3,6H,4-5H2,1H3" 
A1CBK InChIKey         InChI                1.06    RLXSSISTKOLICZ-UHFFFAOYSA-N                                                       
A1CBK SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCc2ccc(cc12)[N+]([O-])=O"                                               
A1CBK SMILES           CACTVS               3.385   "CC(=O)N1CCc2ccc(cc12)[N+]([O-])=O"                                               
A1CBK SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1cc(cc2)[N+](=O)[O-]"                                               
A1CBK SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1cc(cc2)[N+](=O)[O-]"                                               
# 
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 
A1CBK "SYSTEMATIC NAME" ACDLabs              14.52   "1-(6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one" 
A1CBK "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(6-nitro-2,3-dihydroindol-1-yl)ethanone"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBK "Create component" 2025-05-07 RCSB 
A1CBK "Initial release"  2025-07-09 RCSB 
# 
