data_RL6
# 
_chem_comp.id                                    RL6 
_chem_comp.name                                  "1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2022-12-01 
_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                        242.101 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RL6 
_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        8BT7 
_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 
RL6 C01  C1  C  0 1 N N N -5.857 5.150  6.020 -4.358 0.583  0.005  C01  RL6 1  
RL6 C02  C2  C  0 1 N N N -4.618 4.257  5.901 -3.221 -0.406 0.001  C02  RL6 2  
RL6 C05  C3  C  0 1 Y N N -2.299 4.008  5.218 -1.563 1.355  -0.003 C05  RL6 3  
RL6 C06  C4  C  0 1 Y N N -1.127 4.750  5.177 -0.226 1.441  -0.001 C06  RL6 4  
RL6 C07  C5  C  0 1 Y N N -1.439 6.029  5.702 0.297  0.070  -0.001 C07  RL6 5  
RL6 C08  C6  C  0 1 Y N N -0.674 7.198  5.911 1.582  -0.477 0.000  C08  RL6 6  
RL6 C09  C7  C  0 1 Y N N -1.274 8.330  6.456 1.740  -1.846 0.001  C09  RL6 7  
RL6 C10  C8  C  0 1 Y N N -2.624 8.317  6.795 0.632  -2.680 -0.000 C10  RL6 8  
RL6 C11  C9  C  0 1 Y N N -3.368 7.165  6.592 -0.643 -2.154 -0.002 C11  RL6 9  
RL6 C12  C10 C  0 1 Y N N -2.771 6.001  6.034 -0.825 -0.777 -0.002 C12  RL6 10 
RL6 C13  C11 C  0 1 N N N -0.467 9.596  6.684 3.125  -2.440 0.002  C13  RL6 11 
RL6 N04  N1  N  0 1 Y N N -3.264 4.762  5.727 -1.947 0.033  -0.003 N04  RL6 12 
RL6 O03  O1  O  0 1 N N N -4.762 3.085  5.936 -3.453 -1.595 0.000  O03  RL6 13 
RL6 CL14 CL1 CL 0 0 N N N 1.057  7.202  5.472 2.972  0.563  0.001  CL14 RL6 14 
RL6 CL15 CL2 CL 0 0 N N N 0.462  4.209  4.582 0.713  2.901  -0.001 CL15 RL6 15 
RL6 H1   H1  H  0 1 N N N -6.754 4.522  6.127 -5.307 0.046  0.008  H1   RL6 16 
RL6 H2   H2  H  0 1 N N N -5.757 5.800  6.902 -4.293 1.209  0.896  H2   RL6 17 
RL6 H3   H3  H  0 1 N N N -5.950 5.770  5.116 -4.298 1.210  -0.884 H3   RL6 18 
RL6 H4   H4  H  0 1 N N N -2.407 2.985  4.889 -2.239 2.197  0.001  H4   RL6 19 
RL6 H5   H5  H  0 1 N N N -3.088 9.198  7.213 0.768  -3.751 -0.001 H5   RL6 20 
RL6 H6   H6  H  0 1 N N N -4.414 7.151  6.861 -1.499 -2.812 -0.003 H6   RL6 21 
RL6 H7   H7  H  0 1 N N N -0.516 10.229 5.786 3.458  -2.583 1.030  H7   RL6 22 
RL6 H8   H8  H  0 1 N N N -0.881 10.145 7.543 3.109  -3.401 -0.512 H8   RL6 23 
RL6 H9   H9  H  0 1 N N N 0.581  9.331  6.889 3.810  -1.765 -0.512 H9   RL6 24 
# 
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 
RL6 CL15 C06 SING N N 1  
RL6 C06  C05 DOUB Y N 2  
RL6 C06  C07 SING Y N 3  
RL6 C05  N04 SING Y N 4  
RL6 CL14 C08 SING N N 5  
RL6 C07  C08 DOUB Y N 6  
RL6 C07  C12 SING Y N 7  
RL6 N04  C02 SING N N 8  
RL6 N04  C12 SING Y N 9  
RL6 C02  O03 DOUB N N 10 
RL6 C02  C01 SING N N 11 
RL6 C08  C09 SING Y N 12 
RL6 C12  C11 DOUB Y N 13 
RL6 C09  C13 SING N N 14 
RL6 C09  C10 DOUB Y N 15 
RL6 C11  C10 SING Y N 16 
RL6 C01  H1  SING N N 17 
RL6 C01  H2  SING N N 18 
RL6 C01  H3  SING N N 19 
RL6 C05  H4  SING N N 20 
RL6 C10  H5  SING N N 21 
RL6 C11  H6  SING N N 22 
RL6 C13  H7  SING N N 23 
RL6 C13  H8  SING N N 24 
RL6 C13  H9  SING N N 25 
# 
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 
RL6 InChI            InChI                1.06    "InChI=1S/C11H9Cl2NO/c1-6-3-4-9-10(11(6)13)8(12)5-14(9)7(2)15/h3-5H,1-2H3" 
RL6 InChIKey         InChI                1.06    IETDZXPYBWJKDH-UHFFFAOYSA-N                                                
RL6 SMILES_CANONICAL CACTVS               3.385   "CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12"                                           
RL6 SMILES           CACTVS               3.385   "CC(=O)n1cc(Cl)c2c(Cl)c(C)ccc12"                                           
RL6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1Cl)c(cn2C(=O)C)Cl"                                             
RL6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1ccc2c(c1Cl)c(cn2C(=O)C)Cl"                                             
# 
_pdbx_chem_comp_identifier.comp_id           RL6 
_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-[3,4-bis(chloranyl)-5-methyl-indol-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 
RL6 "Create component" 2022-12-01 PDBE 
RL6 "Initial release"  2022-12-14 RCSB 
# 
