data_VXG
#

_chem_comp.id                                   VXG
_chem_comp.name                                 "(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H15 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-17
_chem_comp.pdbx_modified_date                   2021-01-19
_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                       233.263
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VXG
_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       5RMM
_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
VXG  N1   N1   N  0  1  N  N  N  -30.360  13.470  -21.267  -1.951  -0.522   0.378  N1   VXG   1  
VXG  C4   C1   C  0  1  Y  N  N  -29.428  16.804  -22.701   1.518  -0.378   0.290  C4   VXG   2  
VXG  C5   C2   C  0  1  Y  N  N  -29.942  18.095  -22.639   2.752  -0.107   0.851  C5   VXG   3  
VXG  C6   C3   C  0  1  Y  N  N  -29.274  19.157  -23.220   3.884  -0.739   0.371  C6   VXG   4  
VXG  C7   C4   C  0  1  Y  N  N  -28.075  18.945  -23.863   3.781  -1.642  -0.671  C7   VXG   5  
VXG  C8   C5   C  0  1  Y  N  N  -27.546  17.676  -23.935   2.547  -1.913  -1.232  C8   VXG   6  
VXG  C10  C6   C  0  1  N  N  N  -29.346  14.517  -21.474  -0.769  -0.730   1.235  C10  VXG   7  
VXG  C13  C7   C  0  1  N  N  N  -31.527  13.695  -22.141  -1.897   0.894  -0.052  C13  VXG   8  
VXG  O1   O1   O  0  1  N  N  N  -32.301  16.125  -24.631   0.737   2.958   0.667  O1   VXG   9  
VXG  C1   C8   C  0  1  N  N  N  -32.275  15.754  -23.470  -0.047   2.594  -0.176  C1   VXG  10  
VXG  C2   C9   C  0  1  N  N  S  -31.115  14.886  -23.005  -0.387   1.131  -0.307  C2   VXG  11  
VXG  C3   C10  C  0  1  N  N  R  -30.179  15.654  -22.069   0.284   0.311   0.814  C3   VXG  12  
VXG  C9   C11  C  0  1  Y  N  N  -28.222  16.608  -23.363   1.416  -1.277  -0.755  C9   VXG  13  
VXG  C11  C12  C  0  1  N  N  N  -30.205  12.446  -20.398  -2.885  -1.436   0.048  C11  VXG  14  
VXG  C12  C13  C  0  1  N  N  N  -31.260  11.383  -20.358  -4.036  -1.048  -0.845  C12  VXG  15  
VXG  O2   O2   O  0  1  N  N  N  -29.221  12.394  -19.668  -2.801  -2.569   0.470  O2   VXG  16  
VXG  O3   O3   O  0  1  N  N  N  -33.097  16.061  -22.652  -0.616   3.491  -0.996  O3   VXG  17  
VXG  H1   H1   H  0  1  N  N  N  -30.878  18.271  -22.129   2.832   0.598   1.665  H1   VXG  18  
VXG  H2   H2   H  0  1  N  N  N  -29.692  20.152  -23.170   4.847  -0.528   0.809  H2   VXG  19  
VXG  H3   H3   H  0  1  N  N  N  -27.549  19.775  -24.311   4.665  -2.135  -1.047  H3   VXG  20  
VXG  H4   H4   H  0  1  N  N  N  -26.604  17.512  -24.437   2.467  -2.618  -2.047  H4   VXG  21  
VXG  H5   H5   H  0  1  N  N  N  -28.566  14.185  -22.174  -1.038  -0.584   2.281  H5   VXG  22  
VXG  H6   H6   H  0  1  N  N  N  -28.882  14.817  -20.523  -0.378  -1.737   1.090  H6   VXG  23  
VXG  H7   H7   H  0  1  N  N  N  -32.421  13.934  -21.546  -2.470   1.040  -0.968  H7   VXG  24  
VXG  H8   H8   H  0  1  N  N  N  -31.726  12.810  -22.764  -2.264   1.550   0.738  H8   VXG  25  
VXG  H9   H9   H  0  1  N  N  N  -30.549  14.528  -23.878  -0.098   0.756  -1.288  H9   VXG  26  
VXG  H10  H10  H  0  1  N  N  N  -30.795  16.067  -21.257   0.540   0.957   1.654  H10  VXG  27  
VXG  H11  H11  H  0  1  N  N  N  -27.806  15.614  -23.433   0.452  -1.488  -1.194  H11  VXG  28  
VXG  H12  H12  H  0  1  N  N  N  -30.989  10.624  -19.609  -3.943   0.002  -1.122  H12  VXG  29  
VXG  H13  H13  H  0  1  N  N  N  -32.226  11.835  -20.088  -4.020  -1.664  -1.745  H13  VXG  30  
VXG  H14  H14  H  0  1  N  N  N  -31.341  10.909  -21.347  -4.975  -1.202  -0.315  H14  VXG  31  
VXG  H15  H15  H  0  1  N  N  N  -33.749  16.624  -23.053  -0.367   4.417  -0.874  H15  VXG  32  
#   #
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
VXG  O1   C1   DOUB  N  N   1  
VXG  C8   C7   DOUB  Y  N   2  
VXG  C8   C9   SING  Y  N   3  
VXG  C7   C6   SING  Y  N   4  
VXG  C1   C2   SING  N  N   5  
VXG  C1   O3   SING  N  N   6  
VXG  C9   C4   DOUB  Y  N   7  
VXG  C6   C5   DOUB  Y  N   8  
VXG  C2   C13  SING  N  N   9  
VXG  C2   C3   SING  N  N  10  
VXG  C4   C5   SING  Y  N  11  
VXG  C4   C3   SING  N  N  12  
VXG  C13  N1   SING  N  N  13  
VXG  C3   C10  SING  N  N  14  
VXG  C10  N1   SING  N  N  15  
VXG  N1   C11  SING  N  N  16  
VXG  C11  C12  SING  N  N  17  
VXG  C11  O2   DOUB  N  N  18  
VXG  C5   H1   SING  N  N  19  
VXG  C6   H2   SING  N  N  20  
VXG  C7   H3   SING  N  N  21  
VXG  C8   H4   SING  N  N  22  
VXG  C10  H5   SING  N  N  23  
VXG  C10  H6   SING  N  N  24  
VXG  C13  H7   SING  N  N  25  
VXG  C13  H8   SING  N  N  26  
VXG  C2   H9   SING  N  N  27  
VXG  C3   H10  SING  N  N  28  
VXG  C9   H11  SING  N  N  29  
VXG  C12  H12  SING  N  N  30  
VXG  C12  H13  SING  N  N  31  
VXG  C12  H14  SING  N  N  32  
VXG  O3   H15  SING  N  N  33  
#   #
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
VXG  SMILES            ACDLabs               12.01  "N2(C(C)=O)CC(c1ccccc1)C(C2)C(=O)O"  
VXG  InChI             InChI                 1.03   "InChI=1S/C13H15NO3/c1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3,(H,16,17)/t11-,12+/m0/s1"  
VXG  InChIKey          InChI                 1.03   UJHLINFGICYWPQ-NWDGAFQWSA-N  
VXG  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)N1C[C@H]([C@@H](C1)c2ccccc2)C(O)=O"  
VXG  SMILES            CACTVS                3.385  "CC(=O)N1C[CH]([CH](C1)c2ccccc2)C(O)=O"  
VXG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c2ccccc2"  
VXG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(=O)N1CC(C(C1)C(=O)O)c2ccccc2"  
#   #
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
VXG  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid"  
VXG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},4~{R})-1-ethanoyl-4-phenyl-pyrrolidine-3-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
VXG  "Create component"    2020-09-17  RCSB  
VXG  "Initial release"     2020-09-30  RCSB  
VXG  "Modify coordinates"  2021-01-19  RCSB  
##
