data_RIQ
# 
_chem_comp.id                                    RIQ 
_chem_comp.name                                  "1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 Cl2 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-30 
_chem_comp.pdbx_modified_date                    2022-12-09 
_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                        230.091 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIQ 
_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        8BTC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
RIQ C01  C1  C  0 1 N N N 23.646 67.394 71.538 4.734  -0.151 -0.102 C01  RIQ 1  
RIQ C02  C2  C  0 1 N N N 24.973 67.824 72.144 3.384  0.509  0.006  C02  RIQ 2  
RIQ C05  C3  C  0 1 N N N 26.027 65.620 71.381 2.236  -1.707 0.017  C05  RIQ 3  
RIQ C06  C4  C  0 1 N N N 27.448 65.171 71.275 0.745  -2.081 0.017  C06  RIQ 4  
RIQ C07  C5  C  0 1 Y N N 28.184 66.107 72.229 0.020  -0.754 0.007  C07  RIQ 5  
RIQ C08  C6  C  0 1 Y N N 29.462 66.044 72.736 -1.332 -0.459 0.002  C08  RIQ 6  
RIQ C09  C7  C  0 1 Y N N 29.934 66.999 73.599 -1.755 0.859  -0.008 C09  RIQ 7  
RIQ C10  C8  C  0 1 Y N N 29.138 68.075 74.016 -0.822 1.880  -0.013 C10  RIQ 8  
RIQ C11  C9  C  0 1 Y N N 27.843 68.152 73.513 0.525  1.590  -0.008 C11  RIQ 9  
RIQ C12  C10 C  0 1 Y N N 27.422 67.126 72.587 0.960  0.263  0.002  C12  RIQ 10 
RIQ N04  N1  N  0 1 N N N 26.087 66.939 71.992 2.265  -0.242 0.008  N04  RIQ 11 
RIQ O03  O1  O  0 1 N N N 25.118 68.865 72.691 3.304  1.717  0.092  O03  RIQ 12 
RIQ CL13 CL1 CL 0 0 N N N 31.591 66.738 74.150 -3.451 1.228  -0.016 CL13 RIQ 13 
RIQ CL14 CL2 CL 0 0 N N N 30.523 64.712 72.251 -2.498 -1.745 0.007  CL14 RIQ 14 
RIQ H1   H1  H  0 1 N N N 22.897 68.184 71.696 5.147  -0.299 0.896  H1   RIQ 15 
RIQ H2   H2  H  0 1 N N N 23.775 67.221 70.459 4.628  -1.115 -0.598 H2   RIQ 16 
RIQ H3   H3  H  0 1 N N N 23.306 66.466 72.021 5.404  0.484  -0.681 H3   RIQ 17 
RIQ H4   H4  H  0 1 N N N 25.566 65.678 70.384 2.721  -2.089 0.916  H4   RIQ 18 
RIQ H5   H5  H  0 1 N N N 25.450 64.928 72.013 2.727  -2.100 -0.873 H5   RIQ 19 
RIQ H6   H6  H  0 1 N N N 27.555 64.123 71.591 0.498  -2.656 -0.876 H6   RIQ 20 
RIQ H7   H7  H  0 1 N N N 27.821 65.284 70.246 0.494  -2.645 0.915  H7   RIQ 21 
RIQ H8   H8  H  0 1 N N N 29.516 68.817 74.703 -1.151 2.909  -0.021 H8   RIQ 22 
RIQ H9   H9  H  0 1 N N N 27.176 68.950 73.804 1.248  2.392  -0.012 H9   RIQ 23 
# 
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 
RIQ C06  C05  SING N N 1  
RIQ C06  C07  SING N N 2  
RIQ C05  N04  SING N N 3  
RIQ C01  C02  SING N N 4  
RIQ N04  C02  SING N N 5  
RIQ N04  C12  SING N N 6  
RIQ C02  O03  DOUB N N 7  
RIQ C07  C12  DOUB Y N 8  
RIQ C07  C08  SING Y N 9  
RIQ CL14 C08  SING N N 10 
RIQ C12  C11  SING Y N 11 
RIQ C08  C09  DOUB Y N 12 
RIQ C11  C10  DOUB Y N 13 
RIQ C09  C10  SING Y N 14 
RIQ C09  CL13 SING N N 15 
RIQ C01  H1   SING N N 16 
RIQ C01  H2   SING N N 17 
RIQ C01  H3   SING N N 18 
RIQ C05  H4   SING N N 19 
RIQ C05  H5   SING N N 20 
RIQ C06  H6   SING N N 21 
RIQ C06  H7   SING N N 22 
RIQ C10  H8   SING N N 23 
RIQ C11  H9   SING N N 24 
# 
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 
RIQ InChI            InChI                1.06    "InChI=1S/C10H9Cl2NO/c1-6(14)13-5-4-7-9(13)3-2-8(11)10(7)12/h2-3H,4-5H2,1H3" 
RIQ InChIKey         InChI                1.06    FSLARAPYXMNEFP-UHFFFAOYSA-N                                                  
RIQ SMILES_CANONICAL CACTVS               3.385   "CC(=O)N1CCc2c(Cl)c(Cl)ccc12"                                                
RIQ SMILES           CACTVS               3.385   "CC(=O)N1CCc2c(Cl)c(Cl)ccc12"                                                
RIQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1ccc(c2Cl)Cl"                                                  
RIQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N1CCc2c1ccc(c2Cl)Cl"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           RIQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1-[4,5-bis(chloranyl)-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 
RIQ "Create component" 2022-11-30 PDBE 
RIQ "Initial release"  2022-12-14 RCSB 
# 
