data_OKF
# 
_chem_comp.id                                    OKF 
_chem_comp.name                                  "3-(5-methyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-05-05 
_chem_comp.pdbx_modified_date                    2023-06-09 
_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                        355.429 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OKF 
_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        7FWN 
_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 
OKF N1  N1  N 0 1 Y N N 5.716  7.845  17.663 -0.956 0.739  0.405  N1  OKF 1  
OKF C2  C1  C 0 1 Y N N 4.425  7.477  17.248 -0.083 -0.311 0.255  C2  OKF 2  
OKF C3  C2  C 0 1 Y N N 3.741  6.950  18.313 1.195  0.182  0.092  C3  OKF 3  
OKF C4  C3  C 0 1 Y N N 4.594  7.035  19.468 1.087  1.647  0.147  C4  OKF 4  
OKF C5  C4  C 0 1 Y N N 5.830  7.577  19.023 -0.275 1.936  0.343  C5  OKF 5  
OKF C6  C5  C 0 1 N N N 6.873  8.070  16.779 -2.402 0.607  0.596  C6  OKF 6  
OKF C7  C6  C 0 1 N N N 7.690  6.788  16.573 -3.090 0.510  -0.767 C7  OKF 7  
OKF C8  C7  C 0 1 Y N N 6.915  7.823  19.895 -0.681 3.264  0.436  C8  OKF 8  
OKF C9  C8  C 0 1 N N N 6.920  5.716  15.909 -4.583 0.439  -0.572 C9  OKF 9  
OKF C10 C9  C 0 1 Y N N 4.015  7.715  15.847 -0.453 -1.740 0.268  C10 OKF 10 
OKF C11 C10 C 0 1 Y N N 2.381  6.402  18.300 2.431  -0.609 -0.101 C11 OKF 11 
OKF C12 C11 C 0 1 Y N N 4.397  6.729  20.818 2.014  2.686  0.046  C12 OKF 12 
OKF O13 O1  O 0 1 N N N 6.335  4.823  16.551 -5.049 0.463  0.542  O13 OKF 13 
OKF C14 C12 C 0 1 Y N N 6.693  7.536  21.243 0.250  4.275  0.335  C14 OKF 14 
OKF C15 C13 C 0 1 Y N N 5.450  7.016  21.729 1.593  3.983  0.140  C15 OKF 15 
OKF O16 O2  O 0 1 N N N 6.855  5.725  14.589 -5.395 0.348  -1.637 O16 OKF 16 
OKF C17 C14 C 0 1 Y N N 3.570  6.712  14.988 -0.102 -2.565 -0.802 C17 OKF 17 
OKF C18 C15 C 0 1 Y N N 2.145  5.157  18.953 3.138  -0.523 -1.301 C18 OKF 18 
OKF C19 C16 C 0 1 Y N N 1.287  7.052  17.666 2.898  -1.439 0.919  C19 OKF 19 
OKF C20 C17 C 0 1 Y N N 3.990  9.085  15.378 -1.152 -2.274 1.354  C20 OKF 20 
OKF C21 C18 C 0 1 N N N 5.274  6.700  23.184 2.594  5.104  0.031  C21 OKF 21 
OKF C22 C19 C 0 1 Y N N 3.600  9.344  14.077 -1.495 -3.610 1.359  C22 OKF 22 
OKF C23 C20 C 0 1 Y N N 0.853  4.585  18.974 4.290  -1.262 -1.474 C23 OKF 23 
OKF C24 C21 C 0 1 Y N N -0.003 6.456  17.693 4.051  -2.173 0.734  C24 OKF 24 
OKF C25 C22 C 0 1 Y N N 3.160  7.009  13.691 -0.452 -3.899 -0.784 C25 OKF 25 
OKF C26 C23 C 0 1 Y N N -0.191 5.242  18.347 4.744  -2.087 -0.461 C26 OKF 26 
OKF C27 C24 C 0 1 Y N N 3.143  8.340  13.233 -1.149 -4.420 0.292  C27 OKF 27 
OKF H29 H1  H 0 1 N N N 6.511  8.423  15.802 -2.611 -0.294 1.174  H29 OKF 28 
OKF H28 H2  H 0 1 N N N 7.521  8.837  17.229 -2.779 1.478  1.132  H28 OKF 29 
OKF H31 H3  H 0 1 N N N 8.567  7.026  15.953 -2.843 1.388  -1.362 H31 OKF 30 
OKF H30 H4  H 0 1 N N N 8.024  6.423  17.555 -2.748 -0.387 -1.283 H30 OKF 31 
OKF H32 H5  H 0 1 N N N 7.859  8.210  19.540 -1.724 3.502  0.587  H32 OKF 32 
OKF H33 H6  H 0 1 N N N 3.472  6.288  21.159 3.060  2.466  -0.105 H33 OKF 33 
OKF H34 H7  H 0 1 N N N 7.491  7.713  21.948 -0.068 5.304  0.408  H34 OKF 34 
OKF H35 H8  H 0 1 N N N 6.330  4.991  14.292 -6.345 0.305  -1.462 H35 OKF 35 
OKF H36 H9  H 0 1 N N N 3.543  5.689  15.333 0.441  -2.160 -1.643 H36 OKF 36 
OKF H37 H10 H 0 1 N N N 2.963  4.645  19.437 2.783  0.121  -2.093 H37 OKF 37 
OKF H38 H11 H 0 1 N N N 1.436  7.997  17.165 2.358  -1.506 1.852  H38 OKF 38 
OKF H39 H12 H 0 1 N N N 4.272  9.894  16.036 -1.422 -1.642 2.187  H39 OKF 39 
OKF H40 H13 H 0 1 N N N 5.598  5.667  23.377 2.695  5.402  -1.012 H40 OKF 40 
OKF H42 H14 H 0 1 N N N 5.881  7.393  23.786 2.252  5.955  0.621  H42 OKF 41 
OKF H41 H15 H 0 1 N N N 4.214  6.809  23.457 3.560  4.766  0.407  H41 OKF 42 
OKF H43 H16 H 0 1 N N N 3.652  10.357 13.706 -2.034 -4.024 2.197  H43 OKF 43 
OKF H44 H17 H 0 1 N N N 0.682  3.644  19.475 4.837  -1.197 -2.402 H44 OKF 44 
OKF H45 H18 H 0 1 N N N -0.835 6.944  17.207 4.413  -2.815 1.522  H45 OKF 45 
OKF H46 H19 H 0 1 N N N 2.852  6.212  13.031 -0.181 -4.539 -1.611 H46 OKF 46 
OKF H47 H20 H 0 1 N N N -1.177 4.801  18.366 5.647  -2.664 -0.601 H47 OKF 47 
OKF H48 H21 H 0 1 N N N 2.781  8.576  12.243 -1.420 -5.466 0.301  H48 OKF 48 
# 
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 
OKF N1  C2  SING Y N 1  
OKF C2  C3  DOUB Y N 2  
OKF C3  C4  SING Y N 3  
OKF N1  C5  SING Y N 4  
OKF C4  C5  DOUB Y N 5  
OKF N1  C6  SING N N 6  
OKF C6  C7  SING N N 7  
OKF C5  C8  SING Y N 8  
OKF C7  C9  SING N N 9  
OKF C2  C10 SING N N 10 
OKF C3  C11 SING N N 11 
OKF C4  C12 SING Y N 12 
OKF C9  O13 DOUB N N 13 
OKF C8  C14 DOUB Y N 14 
OKF C12 C15 DOUB Y N 15 
OKF C14 C15 SING Y N 16 
OKF C9  O16 SING N N 17 
OKF C10 C17 DOUB Y N 18 
OKF C11 C18 DOUB Y N 19 
OKF C11 C19 SING Y N 20 
OKF C10 C20 SING Y N 21 
OKF C15 C21 SING N N 22 
OKF C20 C22 DOUB Y N 23 
OKF C18 C23 SING Y N 24 
OKF C19 C24 DOUB Y N 25 
OKF C17 C25 SING Y N 26 
OKF C23 C26 DOUB Y N 27 
OKF C24 C26 SING Y N 28 
OKF C22 C27 SING Y N 29 
OKF C25 C27 DOUB Y N 30 
OKF C6  H29 SING N N 31 
OKF C6  H28 SING N N 32 
OKF C7  H31 SING N N 33 
OKF C7  H30 SING N N 34 
OKF C8  H32 SING N N 35 
OKF C12 H33 SING N N 36 
OKF C14 H34 SING N N 37 
OKF O16 H35 SING N N 38 
OKF C17 H36 SING N N 39 
OKF C18 H37 SING N N 40 
OKF C19 H38 SING N N 41 
OKF C20 H39 SING N N 42 
OKF C21 H40 SING N N 43 
OKF C21 H42 SING N N 44 
OKF C21 H41 SING N N 45 
OKF C22 H43 SING N N 46 
OKF C23 H44 SING N N 47 
OKF C24 H45 SING N N 48 
OKF C25 H46 SING N N 49 
OKF C26 H47 SING N N 50 
OKF C27 H48 SING N N 51 
# 
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 
OKF SMILES           ACDLabs              12.01 "O=C(O)CCn1c2ccc(C)cc2c(c2ccccc2)c1c1ccccc1"                                                                                              
OKF InChI            InChI                1.06  "InChI=1S/C24H21NO2/c1-17-12-13-21-20(16-17)23(18-8-4-2-5-9-18)24(19-10-6-3-7-11-19)25(21)15-14-22(26)27/h2-13,16H,14-15H2,1H3,(H,26,27)" 
OKF InChIKey         InChI                1.06  PTAQSYCAZMXLFA-UHFFFAOYSA-N                                                                                                               
OKF SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2n(CCC(O)=O)c(c3ccccc3)c(c4ccccc4)c2c1"                                                                                            
OKF SMILES           CACTVS               3.385 "Cc1ccc2n(CCC(O)=O)c(c3ccccc3)c(c4ccccc4)c2c1"                                                                                            
OKF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(n2CCC(=O)O)c3ccccc3)c4ccccc4"                                                                                            
OKF SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc2c(c1)c(c(n2CCC(=O)O)c3ccccc3)c4ccccc4"                                                                                            
# 
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 
OKF "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5-methyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid" 
OKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(5-methyl-2,3-diphenyl-indol-1-yl)propanoic 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 
OKF "Create component" 2023-05-05 RCSB 
OKF "Initial release"  2023-06-14 RCSB 
# 
