data_OPF
#

_chem_comp.id                                   OPF
_chem_comp.name                                 "(2S)-2-[[(2S)-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H30 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-enanthoyl-L-prolyl-L-phenylalanine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-08
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       374.474
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OPF
_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       6L1A
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
OPF  O54  O1   O  0  1  N  N  N  33.286  28.385   5.516  -4.562   0.187  -2.849  O54  OPF   1  
OPF  C55  C1   C  0  1  N  N  N  33.136  28.634   4.299  -3.900   0.690  -1.795  C55  OPF   2  
OPF  O53  O2   O  0  1  N  N  N  34.097  28.953   3.547  -3.991   1.865  -1.529  O53  OPF   3  
OPF  C56  C2   C  0  1  N  N  S  31.733  28.568   3.757  -3.044  -0.212  -0.943  C56  OPF   4  
OPF  C36  C3   C  0  1  N  N  N  31.074  29.968   3.888  -3.911  -1.319  -0.341  C36  OPF   5  
OPF  C35  C4   C  0  1  Y  N  N  31.748  31.076   3.102  -3.037  -2.290   0.410  C35  OPF   6  
OPF  C34  C5   C  0  1  Y  N  N  31.708  31.100   1.697  -2.495  -3.380  -0.244  C34  OPF   7  
OPF  C33  C6   C  0  1  Y  N  N  32.321  32.173   1.041  -1.688  -4.268   0.443  C33  OPF   8  
OPF  C32  C7   C  0  1  Y  N  N  32.987  33.197   1.739  -1.423  -4.065   1.785  C32  OPF   9  
OPF  C31  C8   C  0  1  Y  N  N  33.053  33.164   3.117  -1.964  -2.973   2.439  C31  OPF  10  
OPF  C30  C9   C  0  1  Y  N  N  32.436  32.100   3.791  -2.772  -2.086   1.751  C30  OPF  11  
OPF  N52  N1   N  0  1  N  N  N  30.927  27.618   4.540  -2.433   0.571   0.135  N52  OPF  12  
OPF  C51  C10  C  0  1  N  N  N  29.762  27.073   4.133  -1.284   1.239  -0.086  C51  OPF  13  
OPF  O49  O3   O  0  1  N  N  N  29.332  27.173   2.982  -0.755   1.193  -1.176  O49  OPF  14  
OPF  C50  C11  C  0  1  N  N  S  28.882  26.412   5.184  -0.656   2.044   1.023  C50  OPF  15  
OPF  C48  C12  C  0  1  N  N  N  27.816  27.473   5.511  -1.118   3.520   0.946  C48  OPF  16  
OPF  C47  C13  C  0  1  N  N  N  28.271  28.146   6.797   0.042   4.248   1.675  C47  OPF  17  
OPF  C46  C14  C  0  1  N  N  N  28.966  27.042   7.554   1.281   3.429   1.257  C46  OPF  18  
OPF  N45  N2   N  0  1  N  N  N  29.481  26.140   6.509   0.808   2.097   0.853  N45  OPF  19  
OPF  C44  C15  C  0  1  N  N  N  30.400  25.173   6.717   1.583   1.091   0.401  C44  OPF  20  
OPF  O43  O4   O  0  1  N  N  N  30.937  24.503   5.848   1.075   0.059   0.017  O43  OPF  21  
OPF  C42  C16  C  0  1  N  N  N  30.790  24.964   8.155   3.082   1.249   0.373  C42  OPF  22  
OPF  C41  C17  C  0  1  N  N  N  31.725  23.775   8.217   3.719  -0.027  -0.179  C41  OPF  23  
OPF  C40  C18  C  0  1  N  N  N  30.929  22.480   8.086   5.240   0.133  -0.208  C40  OPF  24  
OPF  C39  C19  C  0  1  N  N  N  31.791  21.470   8.822   5.877  -1.144  -0.760  C39  OPF  25  
OPF  C38  C20  C  0  1  N  N  N  31.188  20.096   8.775   7.399  -0.983  -0.788  C38  OPF  26  
OPF  C37  C21  C  0  1  N  N  N  32.321  19.104   8.649   8.036  -2.260  -1.340  C37  OPF  27  
OPF  H1   H1   H  0  1  N  N  N  34.203  28.477   5.748  -5.098   0.804  -3.365  H1   OPF  28  
OPF  H2   H2   H  0  1  N  N  N  31.753  28.273   2.698  -2.261  -0.656  -1.558  H2   OPF  29  
OPF  H3   H3   H  0  1  N  N  N  31.084  30.251   4.951  -4.638  -0.880   0.343  H3   OPF  30  
OPF  H4   H4   H  0  1  N  N  N  30.034  29.888   3.540  -4.435  -1.844  -1.139  H4   OPF  31  
OPF  H5   H5   H  0  1  N  N  N  31.219  30.314   1.141  -2.702  -3.539  -1.292  H5   OPF  32  
OPF  H6   H6   H  0  1  N  N  N  32.282  32.217  -0.037  -1.266  -5.120  -0.067  H6   OPF  33  
OPF  H7   H7   H  0  1  N  N  N  33.447  34.009   1.196  -0.794  -4.759   2.322  H7   OPF  34  
OPF  H8   H8   H  0  1  N  N  N  33.568  33.940   3.664  -1.758  -2.815   3.487  H8   OPF  35  
OPF  H9   H9   H  0  1  N  N  N  32.488  32.062   4.869  -3.191  -1.232   2.261  H9   OPF  36  
OPF  H10  H10  H  0  1  N  N  N  31.269  27.356   5.443  -2.856   0.608   1.007  H10  OPF  37  
OPF  H11  H11  H  0  1  N  N  N  28.406  25.510   4.773  -0.911   1.616   1.993  H11  OPF  38  
OPF  H12  H12  H  0  1  N  N  N  27.749  28.210   4.697  -1.197   3.851  -0.089  H12  OPF  39  
OPF  H13  H13  H  0  1  N  N  N  26.835  26.997   5.656  -2.061   3.662   1.474  H13  OPF  40  
OPF  H14  H14  H  0  1  N  N  N  28.965  28.972   6.583   0.128   5.279   1.331  H14  OPF  41  
OPF  H15  H15  H  0  1  N  N  N  27.410  28.529   7.365  -0.098   4.211   2.756  H15  OPF  42  
OPF  H16  H16  H  0  1  N  N  N  28.257  26.513   8.208   1.782   3.914   0.420  H16  OPF  43  
OPF  H17  H17  H  0  1  N  N  N  29.791  27.446   8.159   1.968   3.340   2.099  H17  OPF  44  
OPF  H18  H18  H  0  1  N  N  N  31.300  25.860   8.538   3.346   2.092  -0.265  H18  OPF  45  
OPF  H19  H19  H  0  1  N  N  N  29.893  24.766   8.760   3.447   1.430   1.384  H19  OPF  46  
OPF  H20  H20  H  0  1  N  N  N  32.258  23.780   9.179   3.454  -0.871   0.459  H20  OPF  47  
OPF  H21  H21  H  0  1  N  N  N  32.453  23.840   7.395   3.353  -0.208  -1.190  H21  OPF  48  
OPF  H22  H22  H  0  1  N  N  N  29.940  22.575   8.559   5.505   0.976  -0.846  H22  OPF  49  
OPF  H23  H23  H  0  1  N  N  N  30.805  22.198   7.030   5.605   0.314   0.803  H23  OPF  50  
OPF  H24  H24  H  0  1  N  N  N  32.786  21.440   8.354   5.613  -1.987  -0.122  H24  OPF  51  
OPF  H25  H25  H  0  1  N  N  N  31.889  21.782   9.872   5.512  -1.324  -1.771  H25  OPF  52  
OPF  H26  H26  H  0  1  N  N  N  30.516  20.011   7.908   7.663  -0.140  -1.426  H26  OPF  53  
OPF  H27  H27  H  0  1  N  N  N  30.622  19.903   9.698   7.764  -0.803   0.223  H27  OPF  54  
OPF  H28  H28  H  0  1  N  N  N  31.913  18.083   8.612   7.771  -3.103  -0.702  H28  OPF  55  
OPF  H29  H29  H  0  1  N  N  N  32.885  19.307   7.727   7.671  -2.441  -2.351  H29  OPF  56  
OPF  H30  H30  H  0  1  N  N  N  32.990  19.200   9.517   9.120  -2.146  -1.360  H30  OPF  57  
#   #
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
OPF  C33  C34  DOUB  Y  N   1  
OPF  C33  C32  SING  Y  N   2  
OPF  C34  C35  SING  Y  N   3  
OPF  C32  C31  DOUB  Y  N   4  
OPF  O49  C51  DOUB  N  N   5  
OPF  C35  C30  DOUB  Y  N   6  
OPF  C35  C36  SING  N  N   7  
OPF  C31  C30  SING  Y  N   8  
OPF  O53  C55  DOUB  N  N   9  
OPF  C56  C36  SING  N  N  10  
OPF  C56  C55  SING  N  N  11  
OPF  C56  N52  SING  N  N  12  
OPF  C51  N52  SING  N  N  13  
OPF  C51  C50  SING  N  N  14  
OPF  C55  O54  SING  N  N  15  
OPF  C50  C48  SING  N  N  16  
OPF  C50  N45  SING  N  N  17  
OPF  C48  C47  SING  N  N  18  
OPF  O43  C44  DOUB  N  N  19  
OPF  N45  C44  SING  N  N  20  
OPF  N45  C46  SING  N  N  21  
OPF  C44  C42  SING  N  N  22  
OPF  C47  C46  SING  N  N  23  
OPF  C40  C41  SING  N  N  24  
OPF  C40  C39  SING  N  N  25  
OPF  C42  C41  SING  N  N  26  
OPF  C37  C38  SING  N  N  27  
OPF  C38  C39  SING  N  N  28  
OPF  O54  H1   SING  N  N  29  
OPF  C56  H2   SING  N  N  30  
OPF  C36  H3   SING  N  N  31  
OPF  C36  H4   SING  N  N  32  
OPF  C34  H5   SING  N  N  33  
OPF  C33  H6   SING  N  N  34  
OPF  C32  H7   SING  N  N  35  
OPF  C31  H8   SING  N  N  36  
OPF  C30  H9   SING  N  N  37  
OPF  N52  H10  SING  N  N  38  
OPF  C50  H11  SING  N  N  39  
OPF  C48  H12  SING  N  N  40  
OPF  C48  H13  SING  N  N  41  
OPF  C47  H14  SING  N  N  42  
OPF  C47  H15  SING  N  N  43  
OPF  C46  H16  SING  N  N  44  
OPF  C46  H17  SING  N  N  45  
OPF  C42  H18  SING  N  N  46  
OPF  C42  H19  SING  N  N  47  
OPF  C41  H20  SING  N  N  48  
OPF  C41  H21  SING  N  N  49  
OPF  C40  H22  SING  N  N  50  
OPF  C40  H23  SING  N  N  51  
OPF  C39  H24  SING  N  N  52  
OPF  C39  H25  SING  N  N  53  
OPF  C38  H26  SING  N  N  54  
OPF  C38  H27  SING  N  N  55  
OPF  C37  H28  SING  N  N  56  
OPF  C37  H29  SING  N  N  57  
OPF  C37  H30  SING  N  N  58  
#   #
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
OPF  InChI             InChI                 1.03   "InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1"  
OPF  InChIKey          InChI                 1.03   KCUINPWAPBBNCA-ROUUACIJSA-N  
OPF  SMILES_CANONICAL  CACTVS                3.385  "CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(O)=O"  
OPF  SMILES            CACTVS                3.385  "CCCCCCC(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O"  
OPF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)O"  
OPF  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCCCC(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          OPF
_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~{S})-2-[[(2~{S})-1-heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     OPF
_pdbx_chem_comp_synonyms.name        N-enanthoyl-L-prolyl-L-phenylalanine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OPF  "Create component"  2019-10-08  PDBJ  
OPF  "Modify synonyms"   2019-10-09  PDBJ  
OPF  "Modify synonyms"   2019-10-17  PDBJ  
OPF  "Modify synonyms"   2020-06-05  PDBE  
OPF  "Initial release"   2020-09-30  RCSB  
##
