data_RD9
# 
_chem_comp.id                                    RD9 
_chem_comp.name                                  "methyl 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 F3 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-29 
_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                        301.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RD9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8BSP 
_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 
RD9 C06 C1  C 0 1 N N N 23.422 -4.722 -6.233 2.786  -0.280 0.000  C06 RD9 1  
RD9 C07 C2  C 0 1 N N N 24.831 -4.323 -5.805 1.547  0.578  -0.001 C07 RD9 2  
RD9 C10 C3  C 0 1 N N N 25.818 -6.594 -6.536 0.082  -1.443 0.001  C10 RD9 3  
RD9 C11 C4  C 0 1 N N N 27.210 -7.159 -6.574 -1.448 -1.591 0.001  C11 RD9 4  
RD9 C12 C5  C 0 1 Y N N 28.124 -6.122 -5.912 -1.968 -0.171 0.000  C12 RD9 5  
RD9 C13 C6  C 0 1 Y N N 27.348 -5.005 -5.592 -0.886 0.695  -0.001 C13 RD9 6  
RD9 C14 C7  C 0 1 Y N N 27.929 -3.893 -4.954 -1.120 2.071  -0.002 C14 RD9 7  
RD9 C15 C8  C 0 1 Y N N 29.288 -3.884 -4.658 -2.410 2.558  -0.002 C15 RD9 8  
RD9 C16 C9  C 0 1 Y N N 30.070 -4.995 -4.985 -3.482 1.685  -0.001 C16 RD9 9  
RD9 C17 C10 C 0 1 Y N N 29.505 -6.104 -5.607 -3.259 0.321  0.000  C17 RD9 10 
RD9 C18 C11 C 0 1 N N N 30.462 -7.252 -5.908 -4.427 -0.632 0.001  C18 RD9 11 
RD9 F19 F1  F 0 1 N N N 29.845 -8.356 -6.433 -4.371 -1.438 1.143  F19 RD9 12 
RD9 F20 F2  F 0 1 N N N 31.049 -7.576 -4.725 -5.622 0.095  0.001  F20 RD9 13 
RD9 F21 F3  F 0 1 N N N 31.436 -6.797 -6.751 -4.372 -1.438 -1.141 F21 RD9 14 
RD9 N09 N1  N 0 1 N N N 25.931 -5.256 -5.984 0.328  0.002  -0.000 N09 RD9 15 
RD9 O08 O1  O 0 1 N N N 25.028 -3.255 -5.341 1.646  1.786  -0.001 O08 RD9 16 
RD9 H1  H1  H 0 1 N N N 23.428 -4.449 -7.299 2.792  -0.909 0.890  H1  RD9 17 
RD9 H2  H2  H 0 1 N N N 23.462 -5.817 -6.135 2.792  -0.910 -0.890 H2  RD9 18 
RD9 H4  H4  H 0 1 N N N 25.397 -6.552 -7.551 0.506  -1.898 0.896  H4  RD9 19 
RD9 H5  H5  H 0 1 N N N 27.249 -8.108 -6.019 -1.780 -2.118 -0.894 H5  RD9 20 
RD9 H6  H6  H 0 1 N N N 27.317 -3.043 -4.693 -0.286 2.758  -0.002 H6  RD9 21 
RD9 H7  H7  H 0 1 N N N 29.735 -3.025 -4.179 -2.583 3.624  -0.003 H7  RD9 22 
RD9 H8  H8  H 0 1 N N N 31.125 -4.993 -4.752 -4.492 2.069  -0.001 H8  RD9 23 
RD9 C05 C12 C 0 1 N N N ?      ?      ?      4.026  0.615  -0.000 C05 RD9 24 
RD9 C03 C13 C 0 1 N N N ?      ?      ?      5.265  -0.242 0.000  C03 RD9 25 
RD9 O02 O2  O 0 1 N N N ?      ?      ?      6.479  0.331  0.000  O02 RD9 26 
RD9 C01 C14 C 0 1 N N N ?      ?      ?      7.627  -0.557 0.001  C01 RD9 27 
RD9 H3  H3  H 0 1 N N N ?      ?      ?      4.020  1.244  -0.891 H3  RD9 28 
RD9 H9  H9  H 0 1 N N N ?      ?      ?      4.020  1.245  0.889  H9  RD9 29 
RD9 O04 O3  O 0 1 N N N ?      ?      ?      5.166  -1.447 0.001  O04 RD9 30 
RD9 H10 H10 H 0 1 N N N ?      ?      ?      8.543  0.034  0.000  H10 RD9 31 
RD9 H11 H11 H 0 1 N N N ?      ?      ?      7.601  -1.185 0.891  H11 RD9 32 
RD9 H12 H12 H 0 1 N N N ?      ?      ?      7.601  -1.186 -0.889 H12 RD9 33 
RD9 H13 H13 H 0 1 N N N 25.173 -7.215 -5.897 0.507  -1.900 -0.893 H13 RD9 34 
RD9 H14 H14 H 0 1 N N N 27.522 -7.330 -7.615 -1.779 -2.116 0.897  H14 RD9 35 
# 
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 
RD9 F21 C18 SING N N 1  
RD9 C11 C10 SING N N 2  
RD9 C11 C12 SING N N 3  
RD9 C10 N09 SING N N 4  
RD9 F19 C18 SING N N 5  
RD9 C06 C07 SING N N 6  
RD9 N09 C07 SING N N 7  
RD9 N09 C13 SING N N 8  
RD9 C12 C17 DOUB Y N 9  
RD9 C12 C13 SING Y N 10 
RD9 C18 C17 SING N N 11 
RD9 C18 F20 SING N N 12 
RD9 C07 O08 DOUB N N 13 
RD9 C17 C16 SING Y N 14 
RD9 C13 C14 DOUB Y N 15 
RD9 C16 C15 DOUB Y N 16 
RD9 C14 C15 SING Y N 17 
RD9 C06 H1  SING N N 18 
RD9 C06 H2  SING N N 19 
RD9 C10 H4  SING N N 20 
RD9 C11 H5  SING N N 21 
RD9 C14 H6  SING N N 22 
RD9 C15 H7  SING N N 23 
RD9 C16 H8  SING N N 24 
RD9 C06 C05 SING N N 25 
RD9 C05 C03 SING N N 26 
RD9 C03 O02 SING N N 27 
RD9 O02 C01 SING N N 28 
RD9 C05 H3  SING N N 29 
RD9 C05 H9  SING N N 30 
RD9 C03 O04 DOUB N N 31 
RD9 C01 H10 SING N N 32 
RD9 C01 H11 SING N N 33 
RD9 C01 H12 SING N N 34 
RD9 C10 H13 SING N N 35 
RD9 C11 H14 SING N N 36 
# 
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 
RD9 InChI            InChI                1.06    "InChI=1S/C14H14F3NO3/c1-21-13(20)6-5-12(19)18-8-7-9-10(14(15,16)17)3-2-4-11(9)18/h2-4H,5-8H2,1H3" 
RD9 InChIKey         InChI                1.06    ZCVAYWXZXDNCFC-UHFFFAOYSA-N                                                                        
RD9 SMILES_CANONICAL CACTVS               3.385   "COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F"                                                              
RD9 SMILES           CACTVS               3.385   "COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F"                                                              
RD9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F"                                                              
RD9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)CCC(=O)N1CCc2c1cccc2C(F)(F)F"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           RD9 
_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 4-oxidanylidene-4-[4-(trifluoromethyl)-2,3-dihydroindol-1-yl]butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RD9 "Create component" 2022-11-29 PDBE 
RD9 "Initial release"  2022-12-14 RCSB 
# 
