data_A1BQ1
# 
_chem_comp.id                                    A1BQ1 
_chem_comp.name                                  7-chloro-4-methoxy-1H-indole-2,3-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-07 
_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                        211.602 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BQ1 
_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        7HZO 
_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 
A1BQ1 C4 C1  C  0 1 Y N N N N N 10.721 11.765 23.779 -1.397 1.036  0.003  C4 A1BQ1 1  
A1BQ1 C5 C2  C  0 1 Y N N N N N 12.088 11.510 23.708 -0.766 -0.200 0.002  C5 A1BQ1 2  
A1BQ1 C6 C3  C  0 1 Y N N N N N 12.936 12.347 22.966 0.638  -0.250 0.001  C6 A1BQ1 3  
A1BQ1 C7 C4  C  0 1 N N N N N N 14.278 11.894 23.181 1.010  -1.673 -0.000 C7 A1BQ1 4  
A1BQ1 C8 C5  C  0 1 N N N N N N 14.217 10.685 24.075 -0.295 -2.412 0.000  C8 A1BQ1 5  
A1BQ1 N  N1  N  0 1 N N N N N N 12.855 10.547 24.348 -1.279 -1.496 0.002  N  A1BQ1 6  
A1BQ1 C  C6  C  0 1 N N N N N N 12.715 15.080 20.561 3.435  2.135  -0.002 C  A1BQ1 7  
A1BQ1 O  O1  O  0 1 N N N N N N 13.245 14.176 21.535 2.741  0.886  -0.001 O  A1BQ1 8  
A1BQ1 C1 C7  C  0 1 Y N N N N N 12.359 13.443 22.288 1.387  0.935  0.001  C1 A1BQ1 9  
A1BQ1 C2 C8  C  0 1 Y N N N N N 10.991 13.703 22.396 0.731  2.159  0.002  C2 A1BQ1 10 
A1BQ1 C3 C9  C  0 1 Y N N N N N 10.172 12.858 23.130 -0.650 2.203  0.003  C3 A1BQ1 11 
A1BQ1 O1 O2  O  0 1 N N N N N N 15.226 12.464 22.832 2.128  -2.145 -0.002 O1 A1BQ1 12 
A1BQ1 O2 O3  O  0 1 N N N N N N 15.184 9.961  24.395 -0.437 -3.617 0.000  O2 A1BQ1 13 
A1BQ1 CL CL1 CL 0 0 N N N N N N 9.695  10.731 24.722 -3.131 1.121  -0.003 CL A1BQ1 14 
A1BQ1 H5 H1  H  0 1 N N N N N N 12.475 9.835  24.938 -2.225 -1.710 0.002  H5 A1BQ1 15 
A1BQ1 H1 H2  H  0 1 N N N N N N 13.542 15.589 20.044 3.162  2.703  -0.891 H1 A1BQ1 16 
A1BQ1 H2 H3  H  0 1 N N N N N N 12.115 14.520 19.829 3.164  2.702  0.889  H2 A1BQ1 17 
A1BQ1 H  H4  H  0 1 N N N N N N 12.080 15.827 21.061 4.510  1.954  -0.003 H  A1BQ1 18 
A1BQ1 H3 H5  H  0 1 N N N N N N 10.568 14.567 21.905 1.301  3.076  0.002  H3 A1BQ1 19 
A1BQ1 H4 H6  H  0 1 N N N N N N 9.111  13.052 23.195 -1.153 3.159  0.004  H4 A1BQ1 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 
A1BQ1 C  O  SING N N 1  
A1BQ1 O  C1 SING N N 2  
A1BQ1 C1 C2 DOUB Y N 3  
A1BQ1 C2 C3 SING Y N 4  
A1BQ1 C3 C4 DOUB Y N 5  
A1BQ1 CL C4 SING N N 6  
A1BQ1 C4 C5 SING Y N 7  
A1BQ1 C5 C6 DOUB Y N 8  
A1BQ1 C1 C6 SING Y N 9  
A1BQ1 C6 C7 SING N N 10 
A1BQ1 O1 C7 DOUB N N 11 
A1BQ1 C7 C8 SING N N 12 
A1BQ1 C8 O2 DOUB N N 13 
A1BQ1 N  C8 SING N N 14 
A1BQ1 C5 N  SING N N 15 
A1BQ1 N  H5 SING N N 16 
A1BQ1 C  H1 SING N N 17 
A1BQ1 C  H2 SING N N 18 
A1BQ1 C  H  SING N N 19 
A1BQ1 C2 H3 SING N N 20 
A1BQ1 C3 H4 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 
A1BQ1 SMILES           ACDLabs              14.52   "Clc1ccc(OC)c2c1NC(=O)C2=O"                                                       
A1BQ1 InChI            InChI                1.06    "InChI=1S/C9H6ClNO3/c1-14-5-3-2-4(10)7-6(5)8(12)9(13)11-7/h2-3H,1H3,(H,11,12,13)" 
A1BQ1 InChIKey         InChI                1.06    DVVWQQZWRTXTMK-UHFFFAOYSA-N                                                       
A1BQ1 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(Cl)c2NC(=O)C(=O)c12"                                                     
A1BQ1 SMILES           CACTVS               3.385   "COc1ccc(Cl)c2NC(=O)C(=O)c12"                                                     
A1BQ1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c2c1C(=O)C(=O)N2)Cl"                                                     
A1BQ1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(c2c1C(=O)C(=O)N2)Cl"                                                     
# 
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 
A1BQ1 "SYSTEMATIC NAME" ACDLabs              14.52   7-chloro-4-methoxy-1H-indole-2,3-dione         
A1BQ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-chloranyl-4-methoxy-1~{H}-indole-2,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BQ1 "Create component" 2025-01-14 RCSB 
A1BQ1 "Initial release"  2025-02-12 RCSB 
# 
