data_8IL
# 
_chem_comp.id                                    8IL 
_chem_comp.name                                  "2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-09-20 
_chem_comp.pdbx_modified_date                    2022-09-23 
_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                        348.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8IL 
_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        7S84 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
8IL C10 C1  C 0 1 Y N N 9.932  0.591  -20.582 2.487  -1.497 -0.407 C10 8IL 1  
8IL C15 C2  C 0 1 N N N 4.955  -2.108 -21.267 -2.439 1.382  -0.567 C15 8IL 2  
8IL C17 C3  C 0 1 Y N N 4.809  -4.631 -21.812 -4.297 0.389  -1.996 C17 8IL 3  
8IL C20 C4  C 0 1 Y N N 4.774  -4.141 -19.590 -4.524 -0.068 0.204  C20 8IL 4  
8IL C21 C5  C 0 1 Y N N 4.763  -3.606 -18.280 -4.432 -0.205 1.590  C21 8IL 5  
8IL C22 C6  C 0 1 Y N N 4.678  -4.465 -17.176 -5.384 -0.913 2.267  C22 8IL 6  
8IL C24 C7  C 0 1 Y N N 4.602  -6.376 -18.646 -6.554 -1.376 0.219  C24 8IL 7  
8IL C02 C8  C 0 1 N N N 6.367  2.693  -21.774 2.305  2.671  0.397  C02 8IL 8  
8IL C03 C9  C 0 1 Y N N 7.618  1.939  -21.361 2.368  1.226  0.118  C03 8IL 9  
8IL C04 C10 C 0 1 Y N N 8.806  2.630  -21.194 3.588  0.549  0.188  C04 8IL 10 
8IL C05 C11 C 0 1 Y N N 9.955  1.960  -20.809 3.640  -0.803 -0.075 C05 8IL 11 
8IL C06 C12 C 0 1 N N N 11.246 2.735  -20.648 4.957  -1.531 0.000  C06 8IL 12 
8IL C11 C13 C 0 1 Y N N 8.739  -0.105 -20.736 1.275  -0.842 -0.484 C11 8IL 13 
8IL C12 C14 C 0 1 Y N N 7.589  0.570  -21.124 1.202  0.521  -0.224 C12 8IL 14 
8IL C14 C15 C 0 1 N N N 6.315  -1.537 -20.898 -1.248 0.423  -0.532 C14 8IL 15 
8IL C16 C16 C 0 1 Y N N 4.847  -3.579 -20.904 -3.705 0.602  -0.810 C16 8IL 16 
8IL C19 C17 C 0 1 Y N N 4.689  -5.507 -19.766 -5.595 -0.659 -0.490 C19 8IL 17 
8IL C23 C18 C 0 1 Y N N 4.589  -5.850 -17.357 -6.444 -1.498 1.586  C23 8IL 18 
8IL F07 F1  F 0 1 N N N 11.953 2.638  -21.774 5.995  -0.653 -0.331 F07 8IL 19 
8IL F08 F2  F 0 1 N N N 10.961 4.024  -20.452 5.151  -2.012 1.300  F08 8IL 20 
8IL F09 F3  F 0 1 N N N 11.960 2.263  -19.612 4.949  -2.603 -0.898 F09 8IL 21 
8IL N13 N1  N 0 1 N N N 6.386  -0.156 -21.274 -0.017 1.181  -0.297 N13 8IL 22 
8IL N18 N2  N 0 1 Y N N 4.711  -5.765 -21.116 -5.428 -0.363 -1.824 N18 8IL 23 
8IL O01 O1  O 0 1 N N N 5.235  2.181  -21.569 3.401  3.321  0.835  O01 8IL 24 
8IL O25 O2  O 0 1 N N N 6.446  3.833  -22.321 1.265  3.277  0.231  O25 8IL 25 
8IL H1  H1  H 0 1 N N N 10.832 0.072  -20.289 2.539  -2.556 -0.610 H1  8IL 26 
8IL H2  H2  H 0 1 N N N 4.803  -1.996 -22.351 -2.512 1.906  0.386  H2  8IL 27 
8IL H3  H3  H 0 1 N N N 4.176  -1.549 -20.728 -2.299 2.106  -1.370 H3  8IL 28 
8IL H4  H4  H 0 1 N N N 4.851  -4.546 -22.888 -3.937 0.759  -2.944 H4  8IL 29 
8IL H5  H5  H 0 1 N N N 4.820  -2.538 -18.131 -3.610 0.248  2.126  H5  8IL 30 
8IL H6  H6  H 0 1 N N N 4.681  -4.055 -16.177 -5.312 -1.019 3.339  H6  8IL 31 
8IL H7  H7  H 0 1 N N N 4.546  -7.444 -18.794 -7.382 -1.834 -0.301 H7  8IL 32 
8IL H8  H8  H 0 1 N N N 8.837  3.696  -21.365 4.490  1.084  0.446  H8  8IL 33 
8IL H9  H9  H 0 1 N N N 8.706  -1.169 -20.554 0.382  -1.389 -0.748 H9  8IL 34 
8IL H10 H10 H 0 1 N N N 7.101  -2.099 -21.425 -1.388 -0.301 0.270  H10 8IL 35 
8IL H11 H11 H 0 1 N N N 6.465  -1.627 -19.812 -1.175 -0.101 -1.485 H11 8IL 36 
8IL H12 H12 H 0 1 N N N 4.511  -6.506 -16.503 -7.189 -2.055 2.135  H12 8IL 37 
8IL H13 H13 H 0 1 N N N 5.694  0.323  -20.734 -0.054 2.145  -0.191 H13 8IL 38 
8IL H14 H14 H 0 1 N N N 4.660  -6.678 -21.521 -6.023 -0.645 -2.537 H14 8IL 39 
8IL H15 H15 H 0 1 N N N 4.559  2.772  -21.879 3.311  4.268  1.005  H15 8IL 40 
# 
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 
8IL O25 C02 DOUB N N 1  
8IL C17 N18 SING Y N 2  
8IL C17 C16 DOUB Y N 3  
8IL F07 C06 SING N N 4  
8IL C02 O01 SING N N 5  
8IL C02 C03 SING N N 6  
8IL C03 C04 DOUB Y N 7  
8IL C03 C12 SING Y N 8  
8IL N13 C12 SING N N 9  
8IL N13 C14 SING N N 10 
8IL C15 C16 SING N N 11 
8IL C15 C14 SING N N 12 
8IL C04 C05 SING Y N 13 
8IL C12 C11 DOUB Y N 14 
8IL N18 C19 SING Y N 15 
8IL C16 C20 SING Y N 16 
8IL C05 C06 SING N N 17 
8IL C05 C10 DOUB Y N 18 
8IL C11 C10 SING Y N 19 
8IL C06 F08 SING N N 20 
8IL C06 F09 SING N N 21 
8IL C19 C20 DOUB Y N 22 
8IL C19 C24 SING Y N 23 
8IL C20 C21 SING Y N 24 
8IL C24 C23 DOUB Y N 25 
8IL C21 C22 DOUB Y N 26 
8IL C23 C22 SING Y N 27 
8IL C10 H1  SING N N 28 
8IL C15 H2  SING N N 29 
8IL C15 H3  SING N N 30 
8IL C17 H4  SING N N 31 
8IL C21 H5  SING N N 32 
8IL C22 H6  SING N N 33 
8IL C24 H7  SING N N 34 
8IL C04 H8  SING N N 35 
8IL C11 H9  SING N N 36 
8IL C14 H10 SING N N 37 
8IL C14 H11 SING N N 38 
8IL C23 H12 SING N N 39 
8IL N13 H13 SING N N 40 
8IL N18 H14 SING N N 41 
8IL O01 H15 SING N N 42 
# 
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 
8IL SMILES           ACDLabs              12.01 "FC(F)(F)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O"                                                                                      
8IL InChI            InChI                1.03  "InChI=1S/C18H15F3N2O2/c19-18(20,21)12-5-6-16(14(9-12)17(24)25)22-8-7-11-10-23-15-4-2-1-3-13(11)15/h1-6,9-10,22-23H,7-8H2,(H,24,25)" 
8IL InChIKey         InChI                1.03  RWKMHYNDBBVNAX-UHFFFAOYSA-N                                                                                                          
8IL SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F"                                                                                        
8IL SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1NCCc2c[nH]c3ccccc23)C(F)(F)F"                                                                                        
8IL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F"                                                                                    
8IL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c(c[nH]2)CCNc3ccc(cc3C(=O)O)C(F)(F)F"                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
8IL "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid"  
8IL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[2-(1~{H}-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8IL "Create component" 2021-09-20 RCSB 
8IL "Initial release"  2022-09-28 RCSB 
# 
