data_57P
# 
_chem_comp.id                                    57P 
_chem_comp.name                                  "3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-12 
_chem_comp.pdbx_modified_date                    2016-06-17 
_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                        381.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     57P 
_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        5D45 
_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 
57P C8  C1  C 0 1 Y N N -11.565 -7.422  -19.097 -1.530 0.091  -0.208 C8  57P 1  
57P C2  C2  C 0 1 Y N N -15.326 -5.006  -18.805 -0.054 4.692  -0.758 C2  57P 2  
57P C4  C3  C 0 1 Y N N -13.904 -6.828  -18.043 -0.424 2.469  0.072  C4  57P 3  
57P C5  C4  C 0 1 Y N N -14.985 -7.451  -17.402 -0.879 3.000  1.279  C5  57P 4  
57P C6  C5  C 0 1 Y N N -16.260 -6.897  -17.534 -0.918 4.367  1.457  C6  57P 5  
57P C11 C6  C 0 1 Y N N -9.396  -7.859  -20.731 -3.229 -2.078 -0.429 C11 57P 6  
57P C1  C7  C 0 1 Y N N -16.436 -5.655  -18.209 -0.507 5.212  0.441  C1  57P 7  
57P C21 C8  C 0 1 N N N -9.359  -8.595  -16.332 1.300  -2.209 -0.611 C21 57P 8  
57P C22 C9  C 0 1 N N N -8.539  -7.287  -16.248 1.727  -2.744 0.758  C22 57P 9  
57P C24 C10 C 0 1 N N N -10.872 -6.989  -22.728 -5.237 -0.606 -0.159 C24 57P 10 
57P C25 C11 C 0 1 N N N -10.719 -8.391  -23.166 -5.985 -1.335 0.958  C25 57P 11 
57P O1  O1  O 0 1 N N N -9.894  -5.181  -16.214 2.995  -4.246 -0.541 O1  57P 12 
57P C23 C12 C 0 1 N N N -9.245  -6.085  -15.604 2.685  -3.892 0.572  C23 57P 13 
57P O2  O2  O 0 1 N N N -9.378  -6.080  -14.320 3.195  -4.522 1.642  O2  57P 14 
57P N   N1  N 0 1 Y N N -10.491 -8.182  -17.212 0.374  -1.089 -0.430 N   57P 15 
57P C14 C13 C 0 1 Y N N -11.751 -7.843  -16.845 0.749  0.223  -0.267 C14 57P 16 
57P C15 C14 C 0 1 Y N N -12.291 -7.980  -15.469 2.139  0.719  -0.249 C15 57P 17 
57P C16 C15 C 0 1 Y N N -12.306 -9.311  -15.029 2.602  1.471  0.834  C16 57P 18 
57P C17 C16 C 0 1 Y N N -12.785 -9.622  -13.733 3.902  1.931  0.845  C17 57P 19 
57P C18 C17 C 0 1 Y N N -13.190 -8.567  -12.892 4.748  1.649  -0.213 C18 57P 20 
57P C19 C18 C 0 1 Y N N -13.204 -7.223  -13.389 4.297  0.905  -1.289 C19 57P 21 
57P C20 C19 C 0 1 Y N N -12.716 -6.926  -14.684 3.000  0.434  -1.311 C20 57P 22 
57P C7  C20 C 0 1 Y N N -12.496 -7.339  -17.980 -0.380 1.003  -0.125 C7  57P 23 
57P C3  C21 C 0 1 Y N N -14.028 -5.598  -18.715 -0.010 3.326  -0.949 C3  57P 24 
57P C13 C22 C 0 1 Y N N -10.298 -7.991  -18.539 -1.000 -1.197 -0.398 C13 57P 25 
57P C9  C23 C 0 1 Y N N -11.707 -7.160  -20.435 -2.911 0.274  -0.132 C9  57P 26 
57P C10 C24 C 0 1 Y N N -10.620 -7.355  -21.259 -3.746 -0.803 -0.242 C10 57P 27 
57P C12 C25 C 0 1 Y N N -9.203  -8.176  -19.382 -1.868 -2.279 -0.512 C12 57P 28 
57P C26 C26 C 0 1 N N N -9.674  -7.378  -23.598 -6.128 -1.804 -0.491 C26 57P 29 
57P H1  H1  H 0 1 N N N -15.460 -4.069  -19.325 0.262  5.356  -1.549 H1  57P 30 
57P H2  H2  H 0 1 N N N -14.834 -8.345  -16.816 -1.201 2.342  2.073  H2  57P 31 
57P H3  H3  H 0 1 N N N -17.116 -7.412  -17.123 -1.271 4.780  2.391  H3  57P 32 
57P H4  H4  H 0 1 N N N -8.570  -8.005  -21.411 -3.900 -2.919 -0.518 H4  57P 33 
57P H5  H5  H 0 1 N N N -17.417 -5.207  -18.267 -0.539 6.282  0.585  H5  57P 34 
57P H6  H6  H 0 1 N N N -9.716  -8.910  -15.340 2.179  -1.870 -1.158 H6  57P 35 
57P H7  H7  H 0 1 N N N -8.773  -9.408  -16.786 0.805  -3.002 -1.172 H7  57P 36 
57P H8  H8  H 0 1 N N N -7.632  -7.497  -15.663 2.216  -1.950 1.322  H8  57P 37 
57P H9  H9  H 0 1 N N N -8.257  -7.001  -17.272 0.849  -3.089 1.303  H9  57P 38 
57P H10 H10 H 0 1 N N N -11.670 -6.307  -23.057 -5.597 0.383  -0.444 H10 57P 39 
57P H11 H11 H 0 1 N N N -11.414 -8.810  -23.909 -5.399 -1.957 1.634  H11 57P 40 
57P H12 H12 H 0 1 N N N -10.456 -9.167  -22.432 -6.838 -0.826 1.409  H12 57P 41 
57P H13 H13 H 0 1 N N N -9.959  -5.373  -14.064 3.806  -5.252 1.472  H13 57P 42 
57P H14 H14 H 0 1 N N N -11.953 -10.099 -15.678 1.942  1.692  1.660  H14 57P 43 
57P H15 H15 H 0 1 N N N -12.839 -10.647 -13.396 4.261  2.512  1.681  H15 57P 44 
57P H16 H16 H 0 1 N N N -13.489 -8.771  -11.875 5.765  2.012  -0.200 H16 57P 45 
57P H17 H17 H 0 1 N N N -13.591 -6.428  -12.769 4.962  0.689  -2.112 H17 57P 46 
57P H18 H18 H 0 1 N N N -12.677 -5.909  -15.046 2.651  -0.151 -2.149 H18 57P 47 
57P H19 H19 H 0 1 N N N -13.166 -5.114  -19.151 0.343  2.921  -1.885 H19 57P 48 
57P H20 H20 H 0 1 N N N -12.648 -6.809  -20.833 -3.320 1.263  0.014  H20 57P 49 
57P H21 H21 H 0 1 N N N -8.257  -8.544  -19.014 -1.476 -3.275 -0.658 H21 57P 50 
57P H22 H22 H 0 1 N N N -8.662  -7.407  -23.169 -7.074 -1.604 -0.995 H22 57P 51 
57P H23 H23 H 0 1 N N N -9.619  -7.049  -24.646 -5.635 -2.736 -0.770 H23 57P 52 
# 
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 
57P C26 C25 SING N N 1  
57P C26 C24 SING N N 2  
57P C25 C24 SING N N 3  
57P C24 C10 SING N N 4  
57P C10 C11 DOUB Y N 5  
57P C10 C9  SING Y N 6  
57P C11 C12 SING Y N 7  
57P C9  C8  DOUB Y N 8  
57P C12 C13 DOUB Y N 9  
57P C8  C13 SING Y N 10 
57P C8  C7  SING Y N 11 
57P C2  C3  DOUB Y N 12 
57P C2  C1  SING Y N 13 
57P C3  C4  SING Y N 14 
57P C13 N   SING Y N 15 
57P C1  C6  DOUB Y N 16 
57P C4  C7  SING N N 17 
57P C4  C5  DOUB Y N 18 
57P C7  C14 DOUB Y N 19 
57P C6  C5  SING Y N 20 
57P N   C14 SING Y N 21 
57P N   C21 SING N N 22 
57P C14 C15 SING N N 23 
57P C21 C22 SING N N 24 
57P C22 C23 SING N N 25 
57P O1  C23 DOUB N N 26 
57P C23 O2  SING N N 27 
57P C15 C16 DOUB Y N 28 
57P C15 C20 SING Y N 29 
57P C16 C17 SING Y N 30 
57P C20 C19 DOUB Y N 31 
57P C17 C18 DOUB Y N 32 
57P C19 C18 SING Y N 33 
57P C2  H1  SING N N 34 
57P C5  H2  SING N N 35 
57P C6  H3  SING N N 36 
57P C11 H4  SING N N 37 
57P C1  H5  SING N N 38 
57P C21 H6  SING N N 39 
57P C21 H7  SING N N 40 
57P C22 H8  SING N N 41 
57P C22 H9  SING N N 42 
57P C24 H10 SING N N 43 
57P C25 H11 SING N N 44 
57P C25 H12 SING N N 45 
57P O2  H13 SING N N 46 
57P C16 H14 SING N N 47 
57P C17 H15 SING N N 48 
57P C18 H16 SING N N 49 
57P C19 H17 SING N N 50 
57P C20 H18 SING N N 51 
57P C3  H19 SING N N 52 
57P C9  H20 SING N N 53 
57P C12 H21 SING N N 54 
57P C26 H22 SING N N 55 
57P C26 H23 SING N N 56 
# 
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 
57P SMILES           ACDLabs              12.01 "c25c(n(CCC(=O)O)c(c1ccccc1)c2c3ccccc3)ccc(C4CC4)c5"                                                                                                          
57P InChI            InChI                1.03  "InChI=1S/C26H23NO2/c28-24(29)15-16-27-23-14-13-21(18-11-12-18)17-22(23)25(19-7-3-1-4-8-19)26(27)20-9-5-2-6-10-20/h1-10,13-14,17-18H,11-12,15-16H2,(H,28,29)" 
57P InChIKey         InChI                1.03  VTCPSZSCIMRYND-UHFFFAOYSA-N                                                                                                                                   
57P SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCn1c2ccc(cc2c(c3ccccc3)c1c4ccccc4)C5CC5"                                                                                                              
57P SMILES           CACTVS               3.385 "OC(=O)CCn1c2ccc(cc2c(c3ccccc3)c1c4ccccc4)C5CC5"                                                                                                              
57P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5"                                                                                                            
57P SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5"                                                                                                            
# 
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 
57P "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid" 
57P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(5-cyclopropyl-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 
57P "Create component" 2015-08-12 RCSB 
57P "Initial release"  2016-06-22 RCSB 
# 
