data_LVL
# 
_chem_comp.id                                    LVL 
_chem_comp.name                                  "2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H7 F3 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-14 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        224.182 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVL 
_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        8AEK 
_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 
LVL C1  C1  C 0 1 Y N N -106.336 -175.758 312.017 1.418  -0.252 -0.021 C1  LVL 1  
LVL C2  C2  C 0 1 Y N N -107.274 -176.640 312.553 1.485  -1.585 -0.406 C2  LVL 2  
LVL C3  C3  C 0 1 Y N N -108.567 -176.715 312.050 0.345  -2.354 -0.475 C3  LVL 3  
LVL C4  C4  C 0 1 Y N N -108.912 -175.868 310.994 -0.888 -1.793 -0.156 C4  LVL 4  
LVL C5  C5  C 0 1 Y N N -109.937 -174.751 309.351 -3.039 -1.299 0.264  C5  LVL 5  
LVL C6  C6  C 0 1 Y N N -108.669 -174.248 309.394 -2.364 -0.162 0.494  C6  LVL 6  
LVL C7  C7  C 0 1 N N N -108.071 -173.245 308.478 -2.949 1.153  0.940  C7  LVL 7  
LVL C8  C8  C 0 1 N N N -107.066 -173.890 307.645 -3.204 2.001  -0.236 C8  LVL 8  
LVL N1  N1  N 0 1 N N N -106.253 -174.448 307.072 -3.400 2.656  -1.143 N1  LVL 9  
LVL N   N2  N 0 1 Y N N -110.089 -175.733 310.299 -2.174 -2.284 -0.127 N   LVL 10 
LVL C   C9  C 0 1 N N N -104.951 -175.682 312.579 2.678  0.571  0.046  C   LVL 11 
LVL C9  C10 C 0 1 Y N N -107.991 -174.953 310.447 -0.951 -0.443 0.234  C9  LVL 12 
LVL C10 C11 C 0 1 Y N N -106.698 -174.916 310.965 0.217  0.320  0.291  C10 LVL 13 
LVL F   F1  F 0 1 N N N -104.754 -176.472 313.624 2.859  1.041  1.351  F   LVL 14 
LVL F1  F2  F 0 1 N N N -104.655 -174.483 313.008 3.772  -0.221 -0.320 F1  LVL 15 
LVL F2  F3  F 0 1 N N N -104.013 -175.993 311.683 2.574  1.656  -0.830 F2  LVL 16 
LVL H1  H1  H 0 1 N N N -106.989 -177.278 313.376 2.441  -2.022 -0.655 H1  LVL 17 
LVL H2  H2  H 0 1 N N N -109.285 -177.408 312.463 0.407  -3.390 -0.775 H2  LVL 18 
LVL H3  H3  H 0 1 N N N -110.709 -174.424 308.670 -4.108 -1.418 0.369  H3  LVL 19 
LVL H4  H4  H 0 1 N N N -107.600 -172.444 309.067 -3.886 0.974  1.468  H4  LVL 20 
LVL H5  H5  H 0 1 N N N -108.857 -172.816 307.839 -2.248 1.656  1.606  H5  LVL 21 
LVL H6  H6  H 0 1 N N N -110.922 -176.264 310.458 -2.429 -3.193 -0.350 H6  LVL 22 
LVL H7  H7  H 0 1 N N N -105.972 -174.232 310.550 0.172  1.359  0.582  H7  LVL 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 
LVL N1  C8  TRIP N N 1  
LVL C8  C7  SING N N 2  
LVL C7  C6  SING N N 3  
LVL C5  C6  DOUB Y N 4  
LVL C5  N   SING Y N 5  
LVL C6  C9  SING Y N 6  
LVL N   C4  SING Y N 7  
LVL C9  C10 SING Y N 8  
LVL C9  C4  DOUB Y N 9  
LVL C10 C1  DOUB Y N 10 
LVL C4  C3  SING Y N 11 
LVL F2  C   SING N N 12 
LVL C1  C2  SING Y N 13 
LVL C1  C   SING N N 14 
LVL C3  C2  DOUB Y N 15 
LVL C   F1  SING N N 16 
LVL C   F   SING N N 17 
LVL C2  H1  SING N N 18 
LVL C3  H2  SING N N 19 
LVL C5  H3  SING N N 20 
LVL C7  H4  SING N N 21 
LVL C7  H5  SING N N 22 
LVL N   H6  SING N N 23 
LVL C10 H7  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 
LVL InChI            InChI                1.06  "InChI=1S/C11H7F3N2/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3H2" 
LVL InChIKey         InChI                1.06  RLNKXFUKNFUIHO-UHFFFAOYSA-N                                                        
LVL SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1"                                                   
LVL SMILES           CACTVS               3.385 "FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1"                                                   
LVL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)c(c[nH]2)CC#N"                                                 
LVL SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1C(F)(F)F)c(c[nH]2)CC#N"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           LVL 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[5-(trifluoromethyl)-1~{H}-indol-3-yl]ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LVL "Create component"  2022-07-14 PDBE 
LVL "Modify descriptor" 2022-08-22 RCSB 
LVL "Initial release"   2022-10-12 RCSB 
# 
