data_GF7
# 
_chem_comp.id                                    GF7 
_chem_comp.name                                  "(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-03-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        247.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GF7 
_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        3GQZ 
_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 
GF7 O18  O18  O 0 1 N N N -36.858 13.755 16.205 -5.449 -0.638 0.050  O18  GF7 1  
GF7 C16  C16  C 0 1 N N N -36.815 13.775 17.425 -4.727 0.336  0.011  C16  GF7 2  
GF7 C17  C17  C 0 1 N N N -37.604 14.773 18.232 -5.327 1.718  -0.014 C17  GF7 3  
GF7 C9   C9   C 0 1 Y N N -35.888 12.813 18.117 -3.268 0.168  -0.004 C9   GF7 4  
GF7 C8   C8   C 0 1 Y N N -35.739 12.851 19.506 -2.708 -1.115 0.025  C8   GF7 5  
GF7 C7   C7   C 0 1 Y N N -34.855 11.963 20.128 -1.346 -1.267 0.010  C7   GF7 6  
GF7 C10  C10  C 0 1 Y N N -35.137 11.910 17.362 -2.432 1.291  -0.055 C10  GF7 7  
GF7 C11  C11  C 0 1 Y N N -34.251 11.022 17.996 -1.071 1.130  -0.069 C11  GF7 8  
GF7 C6   C6   C 0 1 Y N N -34.115 11.033 19.383 -0.519 -0.148 -0.035 C6   GF7 9  
GF7 N1   N1   N 0 1 N N N -33.176 10.205 20.048 0.865  -0.307 -0.049 N1   GF7 10 
GF7 C2   C2   C 0 1 N N N -33.055 8.892  19.955 1.494  -1.487 0.088  C2   GF7 11 
GF7 O12  O12  O 0 1 N N N -33.696 8.166  19.215 0.942  -2.554 0.247  O12  GF7 12 
GF7 C5   C5   C 0 1 N N N -32.146 10.891 20.848 1.823  0.791  -0.223 C5   GF7 13 
GF7 C4   C4   C 0 1 N N S -31.086 9.782  20.865 3.159  0.117  -0.606 C4   GF7 14 
GF7 C3   C3   C 0 1 N N N -31.889 8.461  20.839 2.992  -1.289 0.013  C3   GF7 15 
GF7 C13  C13  C 0 1 N N N -29.857 9.941  21.772 4.326  0.845  0.008  C13  GF7 16 
GF7 O14  O14  O 0 1 N N N -29.474 11.095 22.083 4.137  1.820  0.696  O14  GF7 17 
GF7 O15  O15  O 0 1 N N N -29.165 8.932  22.101 5.578  0.410  -0.210 O15  GF7 18 
GF7 H17  H17  H 0 1 N N N -37.796 14.364 19.235 -6.414 1.643  0.007  H17  GF7 19 
GF7 H17A H17A H 0 0 N N N -37.031 15.708 18.321 -4.984 2.279  0.855  H17A GF7 20 
GF7 H17B H17B H 0 0 N N N -38.561 14.976 17.729 -5.016 2.232  -0.924 H17B GF7 21 
GF7 H8   H8   H 0 1 N N N -36.302 13.560 20.095 -3.349 -1.984 0.060  H8   GF7 22 
GF7 H7   H7   H 0 1 N N N -34.740 11.994 21.201 -0.913 -2.256 0.033  H7   GF7 23 
GF7 H10  H10  H 0 1 N N N -35.237 11.894 16.287 -2.860 2.282  -0.082 H10  GF7 24 
GF7 H11  H11  H 0 1 N N N -33.672 10.327 17.405 -0.426 1.995  -0.109 H11  GF7 25 
GF7 H5   H5   H 0 1 N N N -31.790 11.824 20.387 1.494  1.457  -1.021 H5   GF7 26 
GF7 H5A  H5A  H 0 1 N N N -32.475 11.245 21.836 1.934  1.345  0.709  H5A  GF7 27 
GF7 H4   H4   H 0 1 N N N -30.439 9.826  19.977 3.267  0.053  -1.689 H4   GF7 28 
GF7 H3   H3   H 0 1 N N N -32.208 8.133  21.840 3.431  -1.324 1.010  H3   GF7 29 
GF7 H3A  H3A  H 0 1 N N N -31.331 7.585  20.477 3.445  -2.043 -0.630 H3A  GF7 30 
GF7 HO15 HO15 H 0 0 N N N -28.393 9.218  22.575 6.294  0.909  0.205  HO15 GF7 31 
# 
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 
GF7 O18 C16  DOUB N N 1  
GF7 C16 C9   SING N N 2  
GF7 C16 C17  SING N N 3  
GF7 C17 H17  SING N N 4  
GF7 C17 H17A SING N N 5  
GF7 C17 H17B SING N N 6  
GF7 C10 C9   DOUB Y N 7  
GF7 C9  C8   SING Y N 8  
GF7 C8  C7   DOUB Y N 9  
GF7 C8  H8   SING N N 10 
GF7 C6  C7   SING Y N 11 
GF7 C7  H7   SING N N 12 
GF7 C10 C11  SING Y N 13 
GF7 C10 H10  SING N N 14 
GF7 C11 C6   DOUB Y N 15 
GF7 C11 H11  SING N N 16 
GF7 C6  N1   SING N N 17 
GF7 C2  N1   SING N N 18 
GF7 N1  C5   SING N N 19 
GF7 O12 C2   DOUB N N 20 
GF7 C2  C3   SING N N 21 
GF7 C5  C4   SING N N 22 
GF7 C5  H5   SING N N 23 
GF7 C5  H5A  SING N N 24 
GF7 C3  C4   SING N N 25 
GF7 C4  C13  SING N N 26 
GF7 C4  H4   SING N N 27 
GF7 C3  H3   SING N N 28 
GF7 C3  H3A  SING N N 29 
GF7 C13 O14  DOUB N N 30 
GF7 C13 O15  SING N N 31 
GF7 O15 HO15 SING N N 32 
# 
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 
GF7 SMILES           ACDLabs              10.04 "O=C(c1ccc(cc1)N2C(=O)CC(C(=O)O)C2)C"                                                                           
GF7 SMILES_CANONICAL CACTVS               3.341 "CC(=O)c1ccc(cc1)N2C[C@H](CC2=O)C(O)=O"                                                                         
GF7 SMILES           CACTVS               3.341 "CC(=O)c1ccc(cc1)N2C[CH](CC2=O)C(O)=O"                                                                          
GF7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc(cc1)N2C[C@H](CC2=O)C(=O)O"                                                                         
GF7 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)c1ccc(cc1)N2CC(CC2=O)C(=O)O"                                                                             
GF7 InChI            InChI                1.03  "InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1" 
GF7 InChIKey         InChI                1.03  SQGYWRZISBCKMW-JTQLQIEISA-N                                                                                     
# 
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 
GF7 "SYSTEMATIC NAME" ACDLabs              10.04 "(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid"    
GF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-1-(4-ethanoylphenyl)-5-oxo-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 
GF7 "Create component"     2009-03-27 RCSB 
GF7 "Modify aromatic_flag" 2011-06-04 RCSB 
GF7 "Modify descriptor"    2011-06-04 RCSB 
# 
