data_A1CBI
# 
_chem_comp.id                                    A1CBI 
_chem_comp.name                                  "1-[5-[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                     A1CBI 
_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        9OIM 
_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 
A1CBI C12  C1  C 0  1 N N N N N N -7.496 11.205 -20.140 2.373  1.666  -0.020 C12  A1CBI 1  
A1CBI C13  C2  C 0  1 N N N N N N -7.687 9.897  -20.868 0.975  2.306  -0.021 C13  A1CBI 2  
A1CBI C14  C3  C 0  1 Y N N N N N -4.049 10.403 -21.334 0.090  -1.264 0.007  C14  A1CBI 3  
A1CBI C10  C4  C 0  1 N N N N N N -6.357 12.722 -17.724 4.546  -0.318 0.103  C10  A1CBI 4  
A1CBI C15  C5  C 0  1 Y N N N N N -3.690 9.584  -22.409 -1.288 -1.303 0.011  C15  A1CBI 5  
A1CBI C04  C6  C 0  1 Y N N N N N -4.672 8.798  -23.039 -2.017 -0.128 0.005  C04  A1CBI 6  
A1CBI C05  C7  C 0  1 Y N N N N N -5.991 8.822  -22.602 -1.361 1.089  -0.005 C05  A1CBI 7  
A1CBI C06  C8  C 0  1 Y N N N N N -6.343 9.642  -21.528 0.020  1.133  -0.009 C06  A1CBI 8  
A1CBI C07  C9  C 0  1 Y N N N N N -5.383 10.421 -20.871 0.760  -0.038 -0.003 C07  A1CBI 9  
A1CBI C09  C10 C 0  1 N N N N N N -5.471 11.916 -18.680 3.098  -0.722 -0.005 C09  A1CBI 10 
A1CBI N02  N1  N 1  1 N N N N N N -4.369 7.922  -24.154 -3.497 -0.173 0.009  N02  A1CBI 11 
A1CBI N08  N2  N 0  1 N N N N N N -6.074 11.213 -19.800 2.134  0.220  -0.009 N08  A1CBI 12 
A1CBI O01  O1  O 0  1 N N N N N N -3.333 7.967  -24.707 -4.073 -1.246 0.018  O01  A1CBI 13 
A1CBI O03  O2  O -1 1 N N N N N N -5.346 7.029  -24.586 -4.138 0.863  0.003  O03  A1CBI 14 
A1CBI O11  O3  O 0  1 N N N N N N -4.297 11.880 -18.493 2.800  -1.895 -0.088 O11  A1CBI 15 
A1CBI H122 H1  H 0  0 N N N N N N -8.116 11.242 -19.232 2.920  1.952  -0.918 H122 A1CBI 16 
A1CBI H121 H2  H 0  0 N N N N N N -7.748 12.056 -20.791 2.926  1.965  0.870  H121 A1CBI 17 
A1CBI H132 H3  H 0  0 N N N N N N -7.935 9.090  -20.163 0.836  2.917  0.871  H132 A1CBI 18 
A1CBI H131 H4  H 0  0 N N N N N N -8.483 9.982  -21.623 0.831  2.906  -0.919 H131 A1CBI 19 
A1CBI H141 H5  H 0  0 N N N N N N -3.305 11.023 -20.857 0.654  -2.185 0.013  H141 A1CBI 20 
A1CBI H101 H6  H 0  0 N N N N N N -5.732 13.184 -16.946 4.810  -0.191 1.153  H101 A1CBI 21 
A1CBI H102 H7  H 0  0 N N N N N N -6.883 13.507 -18.286 5.173  -1.093 -0.338 H102 A1CBI 22 
A1CBI H103 H8  H 0  0 N N N N N N -7.092 12.053 -17.254 4.701  0.622  -0.427 H103 A1CBI 23 
A1CBI H151 H9  H 0  0 N N N N N N -2.667 9.555  -22.753 -1.799 -2.254 0.019  H151 A1CBI 24 
A1CBI H051 H10 H 0  0 N N N N N N -6.737 8.212  -23.089 -1.930 2.007  -0.010 H051 A1CBI 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 
A1CBI N02 O01  DOUB N N 1  
A1CBI O03 N02  SING N N 2  
A1CBI C04 N02  SING N N 3  
A1CBI C05 C04  DOUB Y N 4  
A1CBI C06 C05  SING Y N 5  
A1CBI C07 C06  DOUB Y N 6  
A1CBI C10 C09  SING N N 7  
A1CBI O11 C09  DOUB N N 8  
A1CBI C09 N08  SING N N 9  
A1CBI C12 N08  SING N N 10 
A1CBI C13 C12  SING N N 11 
A1CBI N08 C07  SING N N 12 
A1CBI C14 C07  SING Y N 13 
A1CBI C15 C14  DOUB Y N 14 
A1CBI C04 C15  SING Y N 15 
A1CBI C06 C13  SING N N 16 
A1CBI C12 H122 SING N N 17 
A1CBI C12 H121 SING N N 18 
A1CBI C13 H132 SING N N 19 
A1CBI C13 H131 SING N N 20 
A1CBI C14 H141 SING N N 21 
A1CBI C10 H101 SING N N 22 
A1CBI C10 H102 SING N N 23 
A1CBI C10 H103 SING N N 24 
A1CBI C15 H151 SING N N 25 
A1CBI C05 H051 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 
A1CBI SMILES           ACDLabs              14.52   "[O-][N+](=O)c1cc2CCN(c2cc1)C(C)=O"                                               
A1CBI InChI            InChI                1.06    "InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3" 
A1CBI InChIKey         InChI                1.06    OJKKTNFCWMBYMT-UHFFFAOYSA-N                                                       
A1CBI SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCc2cc(ccc12)[N+]([O-])=O"                                               
A1CBI SMILES           CACTVS               3.385   "CC(=O)N1CCc2cc(ccc12)[N+]([O-])=O"                                               
A1CBI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]"                                               
A1CBI SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1ccc(c2)[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 
A1CBI "SYSTEMATIC NAME" ACDLabs              14.52   "1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one" 
A1CBI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-(5-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 
A1CBI "Create component" 2025-05-07 RCSB 
A1CBI "Initial release"  2025-07-09 RCSB 
# 
