data_TG2
#

_chem_comp.id                                   TG2
_chem_comp.name                                 "4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H17 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-22
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       311.332
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TG2
_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       7BCQ
_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
TG2  C10  C1   C  0  1  N  N  N  122.465  104.972  107.329  -0.706  -1.361  -0.175  C10  TG2   1  
TG2  C13  C2   C  0  1  Y  N  N  119.867  107.252  105.516   2.315   0.858   0.001  C13  TG2   2  
TG2  C15  C3   C  0  1  Y  N  N  119.737  107.630  107.962   3.045  -1.442  -0.134  C15  TG2   3  
TG2  C17  C4   C  0  1  Y  N  N  118.179  108.930  106.237   4.758   0.363  -0.002  C17  TG2   4  
TG2  C20  C5   C  0  1  Y  N  N  116.202  110.808  105.738   7.397   1.196   0.082  C20  TG2   5  
TG2  C21  C6   C  0  1  Y  N  N  117.188  111.074  106.681   7.102  -0.153  -0.006  C21  TG2   6  
TG2  C22  C7   C  0  1  Y  N  N  118.171  110.127  106.928   5.789  -0.573  -0.048  C22  TG2   7  
TG2  C01  C8   C  0  1  N  N  N  124.072  107.372  108.389  -3.991   0.070  -0.868  C01  TG2   8  
TG2  C02  C9   C  0  1  N  N  R  124.412  105.935  108.336  -3.059  -0.961  -0.189  C02  TG2   9  
TG2  C03  C10  C  0  1  N  N  N  125.925  105.844  108.203  -3.623  -1.138   1.233  C03  TG2  10  
TG2  C05  C11  C  0  1  N  N  R  125.190  108.033  107.631  -5.292  -0.031  -0.034  C05  TG2  11  
TG2  C06  C12  C  0  1  N  N  N  124.694  108.414  106.244  -6.091   1.242  -0.138  C06  TG2  12  
TG2  C11  C13  C  0  1  Y  N  N  121.349  105.996  107.033   0.701  -0.917  -0.130  C11  TG2  13  
TG2  C12  C14  C  0  1  Y  N  N  120.974  106.224  105.789   1.002   0.445  -0.041  C12  TG2  14  
TG2  C14  C15  C  0  1  Y  N  N  119.297  107.892  106.523   3.344  -0.083  -0.046  C14  TG2  15  
TG2  C16  C16  C  0  1  Y  N  N  120.696  106.748  108.197   1.734  -1.858  -0.176  C16  TG2  16  
TG2  C18  C17  C  0  1  Y  N  N  117.194  108.657  105.293   5.060   1.721   0.092  C18  TG2  17  
TG2  C19  C18  C  0  1  Y  N  N  116.200  109.603  105.042   6.378   2.130   0.134  C19  TG2  18  
TG2  N04  N1   N  0  1  N  N  N  126.296  107.084  107.501  -4.787  -0.233   1.354  N04  TG2  19  
TG2  O07  O1   O  0  1  N  N  N  125.504  108.868  105.396  -6.042   2.061   0.750  O07  TG2  20  
TG2  O08  O2   O  0  1  N  N  N  123.482  108.271  105.953  -6.857   1.468  -1.217  O08  TG2  21  
TG2  O09  O3   O  0  1  N  N  N  123.822  105.343  107.180  -1.700  -0.452  -0.135  O09  TG2  22  
TG2  O23  O4   O  0  1  N  N  N  122.179  103.883  107.677  -0.967  -2.545  -0.252  O23  TG2  23  
TG2  H1   H1   H  0  1  N  N  N  119.554  107.452  104.502   2.548   1.911   0.065  H1   TG2  24  
TG2  H2   H2   H  0  1  N  N  N  119.270  108.159  108.780   3.843  -2.169  -0.171  H2   TG2  25  
TG2  H3   H3   H  0  1  N  N  N  115.433  111.541  105.544   8.426   1.521   0.115  H3   TG2  26  
TG2  H4   H4   H  0  1  N  N  N  117.189  112.011  107.218   7.902  -0.877  -0.042  H4   TG2  27  
TG2  H5   H5   H  0  1  N  N  N  118.935  110.326  107.665   5.560  -1.627  -0.116  H5   TG2  28  
TG2  H6   H6   H  0  1  N  N  N  124.039  107.729  109.429  -3.568   1.073  -0.803  H6   TG2  29  
TG2  H7   H7   H  0  1  N  N  N  123.103  107.564  107.905  -4.176  -0.203  -1.907  H7   TG2  30  
TG2  H8   H8   H  0  1  N  N  N  124.086  105.427  109.256  -3.087  -1.908  -0.728  H8   TG2  31  
TG2  H9   H9   H  0  1  N  N  N  126.213  104.960  107.615  -3.939  -2.170   1.381  H9   TG2  32  
TG2  H10  H10  H  0  1  N  N  N  126.402  105.797  109.193  -2.864  -0.872   1.969  H10  TG2  33  
TG2  H11  H11  H  0  1  N  N  N  125.520  108.936  108.165  -5.889  -0.885  -0.354  H11  TG2  34  
TG2  H12  H12  H  0  1  N  N  N  121.440  105.694  104.972   0.206   1.173  -0.004  H12  TG2  35  
TG2  H13  H13  H  0  1  N  N  N  121.018  106.558  109.210   1.502  -2.911  -0.245  H13  TG2  36  
TG2  H14  H14  H  0  1  N  N  N  117.199  107.719  104.758   4.266   2.451   0.132  H14  TG2  37  
TG2  H15  H15  H  0  1  N  N  N  115.432  109.401  104.310   6.613   3.182   0.207  H15  TG2  38  
TG2  H16  H16  H  0  1  N  N  N  126.462  106.889  106.534  -4.519   0.646   1.772  H16  TG2  39  
TG2  H18  H18  H  0  1  N  N  N  123.336  108.550  105.057  -7.352   2.299  -1.239  H18  TG2  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
TG2  C19  C18  DOUB  Y  N   1  
TG2  C19  C20  SING  Y  N   2  
TG2  C18  C17  SING  Y  N   3  
TG2  O07  C06  DOUB  N  N   4  
TG2  C13  C12  DOUB  Y  N   5  
TG2  C13  C14  SING  Y  N   6  
TG2  C20  C21  DOUB  Y  N   7  
TG2  C12  C11  SING  Y  N   8  
TG2  O08  C06  SING  N  N   9  
TG2  C17  C14  SING  N  N  10  
TG2  C17  C22  DOUB  Y  N  11  
TG2  C06  C05  SING  N  N  12  
TG2  C14  C15  DOUB  Y  N  13  
TG2  C21  C22  SING  Y  N  14  
TG2  C11  C10  SING  N  N  15  
TG2  C11  C16  DOUB  Y  N  16  
TG2  O09  C10  SING  N  N  17  
TG2  O09  C02  SING  N  N  18  
TG2  C10  O23  DOUB  N  N  19  
TG2  N04  C05  SING  N  N  20  
TG2  N04  C03  SING  N  N  21  
TG2  C05  C01  SING  N  N  22  
TG2  C15  C16  SING  Y  N  23  
TG2  C03  C02  SING  N  N  24  
TG2  C02  C01  SING  N  N  25  
TG2  C13  H1   SING  N  N  26  
TG2  C15  H2   SING  N  N  27  
TG2  C20  H3   SING  N  N  28  
TG2  C21  H4   SING  N  N  29  
TG2  C22  H5   SING  N  N  30  
TG2  C01  H6   SING  N  N  31  
TG2  C01  H7   SING  N  N  32  
TG2  C02  H8   SING  N  N  33  
TG2  C03  H9   SING  N  N  34  
TG2  C03  H10  SING  N  N  35  
TG2  C05  H11  SING  N  N  36  
TG2  C12  H12  SING  N  N  37  
TG2  C16  H13  SING  N  N  38  
TG2  C18  H14  SING  N  N  39  
TG2  C19  H15  SING  N  N  40  
TG2  N04  H16  SING  N  N  41  
TG2  O08  H18  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
TG2  InChI             InChI                 1.03   "InChI=1S/C18H17NO4/c20-17(21)16-10-15(11-19-16)23-18(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-16,19H,10-11H2,(H,20,21)/t15-,16-/m1/s1"  
TG2  InChIKey          InChI                 1.03   GCIZCIZLSHSWDS-HZPDHXFCSA-N  
TG2  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)[C@H]1C[C@H](CN1)OC(=O)c2ccc(cc2)c3ccccc3"  
TG2  SMILES            CACTVS                3.385  "OC(=O)[CH]1C[CH](CN1)OC(=O)c2ccc(cc2)c3ccccc3"  
TG2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O"  
TG2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2ccc(cc2)C(=O)OC3CC(NC3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          TG2
_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       "4-(4-phenylphenyl)carbonyloxypyrrolidine-2-carboxylic 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
TG2  "Create component"  2020-12-22  PDBE  
TG2  "Initial release"   2021-09-22  RCSB  
##
