data_RIX
# 
_chem_comp.id                                    RIX 
_chem_comp.name                                  "methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 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                     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                        237.639 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIX 
_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        8BTE 
_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 
RIX C01  C1  C  0 1 N N N 22.933 67.065 71.663 5.462  -0.522 0.006  C01  RIX 1  
RIX C03  C2  C  0 1 N N N 25.001 67.857 72.406 3.091  -0.257 0.000  C03  RIX 2  
RIX C05  C3  C  0 1 N N N 26.390 67.646 72.941 1.846  0.567  -0.003 C05  RIX 3  
RIX C08  C4  C  0 1 Y N N 26.678 65.607 71.419 0.433  -1.392 -0.006 C08  RIX 4  
RIX C09  C5  C  0 1 Y N N 27.797 64.627 71.244 -0.882 -1.653 -0.004 C09  RIX 5  
RIX C10  C6  C  0 1 Y N N 28.901 65.094 72.187 -1.579 -0.362 -0.002 C10  RIX 6  
RIX C11  C7  C  0 1 Y N N 30.156 64.564 72.441 -2.924 0.012  0.002  C11  RIX 7  
RIX C12  C8  C  0 1 Y N N 31.035 65.123 73.355 -3.260 1.349  0.003  C12  RIX 8  
RIX C13  C9  C  0 1 Y N N 30.643 66.282 74.039 -2.270 2.320  0.002  C13  RIX 9  
RIX C14  C10 C  0 1 Y N N 29.391 66.835 73.795 -0.937 1.965  -0.002 C14  RIX 10 
RIX C15  C11 C  0 1 Y N N 28.522 66.235 72.856 -0.577 0.623  -0.003 C15  RIX 11 
RIX N07  N1  N  0 1 Y N N 27.158 66.564 72.411 0.640  -0.034 -0.006 N07  RIX 12 
RIX O02  O1  O  0 1 N N N 24.079 66.812 72.419 4.295  0.343  0.004  O02  RIX 13 
RIX O04  O2  O  0 1 N N N 24.719 68.926 72.022 3.016  -1.468 0.000  O04  RIX 14 
RIX O06  O3  O  0 1 N N N 26.836 68.375 73.751 1.921  1.778  -0.002 O06  RIX 15 
RIX CL16 CL1 CL 0 0 N N N 30.533 63.108 71.542 -4.167 -1.200 0.003  CL16 RIX 16 
RIX H1   H1  H  0 1 N N N 22.256 66.200 71.721 6.366  0.088  0.009  H1   RIX 17 
RIX H2   H2  H  0 1 N N N 22.423 67.956 72.057 5.446  -1.151 0.896  H2   RIX 18 
RIX H3   H3  H  0 1 N N N 23.217 67.239 70.614 5.451  -1.151 -0.884 H3   RIX 19 
RIX H4   H4  H  0 1 N N N 25.721 65.606 70.918 1.213  -2.138 -0.004 H4   RIX 20 
RIX H5   H5  H  0 1 N N N 27.818 63.770 70.588 -1.342 -2.630 -0.004 H5   RIX 21 
RIX H6   H6  H  0 1 N N N 32.001 64.675 73.536 -4.299 1.642  0.006  H6   RIX 22 
RIX H7   H7  H  0 1 N N N 31.310 66.743 74.752 -2.545 3.365  0.003  H7   RIX 23 
RIX H8   H8  H  0 1 N N N 29.082 67.725 74.324 -0.174 2.729  -0.004 H8   RIX 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 
RIX C09  C08 DOUB Y N 1  
RIX C09  C10 SING Y N 2  
RIX C08  N07 SING Y N 3  
RIX CL16 C11 SING N N 4  
RIX C01  O02 SING N N 5  
RIX O04  C03 DOUB N N 6  
RIX C10  C11 DOUB Y N 7  
RIX C10  C15 SING Y N 8  
RIX C03  O02 SING N N 9  
RIX C03  C05 SING N N 10 
RIX N07  C15 SING Y N 11 
RIX N07  C05 SING N N 12 
RIX C11  C12 SING Y N 13 
RIX C15  C14 DOUB Y N 14 
RIX C05  O06 DOUB N N 15 
RIX C12  C13 DOUB Y N 16 
RIX C14  C13 SING Y N 17 
RIX C01  H1  SING N N 18 
RIX C01  H2  SING N N 19 
RIX C01  H3  SING N N 20 
RIX C08  H4  SING N N 21 
RIX C09  H5  SING N N 22 
RIX C12  H6  SING N N 23 
RIX C13  H7  SING N N 24 
RIX C14  H8  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 
RIX InChI            InChI                1.06    "InChI=1S/C11H8ClNO3/c1-16-11(15)10(14)13-6-5-7-8(12)3-2-4-9(7)13/h2-6H,1H3" 
RIX InChIKey         InChI                1.06    QRAIXQAFCRLHNQ-UHFFFAOYSA-N                                                  
RIX SMILES_CANONICAL CACTVS               3.385   "COC(=O)C(=O)n1ccc2c(Cl)cccc12"                                              
RIX SMILES           CACTVS               3.385   "COC(=O)C(=O)n1ccc2c(Cl)cccc12"                                              
RIX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)C(=O)n1ccc2c1cccc2Cl"                                                
RIX SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)C(=O)n1ccc2c1cccc2Cl"                                                
# 
_pdbx_chem_comp_identifier.comp_id           RIX 
_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        "methyl 2-(4-chloranylindol-1-yl)-2-oxidanylidene-ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RIX "Create component" 2022-11-30 PDBE 
RIX "Initial release"  2022-12-14 RCSB 
# 
