data_T9W
#

_chem_comp.id                                   T9W
_chem_comp.name                                 "2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid"
_chem_comp.pdbx_formal_charge                   -1
_chem_comp.pdbx_initial_date                    2020-12-20
_chem_comp.pdbx_modified_date                   2022-01-07
_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                       248.211
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T9W
_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       7BCF
_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
T9W  C10  C1   C   0  1  N  N  N  -1.592  -6.546  5.299   4.865  -0.514  -0.472  C10  T9W   1  
T9W  C15  C2   C   0  1  N  N  N   6.636  -4.222  6.004  -3.635   0.423  -0.452  C15  T9W   2  
T9W  C01  C3   C   0  1  Y  N  N   1.910  -3.928  6.007   0.696  -0.965   1.001  C01  T9W   3  
T9W  C02  C4   C   0  1  Y  N  N   3.137  -3.290  6.037  -0.677  -1.073   1.108  C02  T9W   4  
T9W  C03  C5   C   0  1  Y  N  N   4.291  -4.038  6.212  -1.499  -0.298   0.303  C03  T9W   5  
T9W  C04  C6   C   0  1  Y  N  N   4.239  -5.416  6.365  -0.942   0.586  -0.610  C04  T9W   6  
T9W  C05  C7   C   0  1  Y  N  N   3.010  -6.055  6.335   0.430   0.695  -0.717  C05  T9W   7  
T9W  C06  C8   C   0  1  Y  N  N   1.851  -5.306  6.164   1.253  -0.080   0.088  C06  T9W   8  
T9W  C08  C9   C   0  1  N  N  N  -0.499  -5.680  5.095   3.418  -0.960  -0.488  C08  T9W   9  
T9W  C11  C10  C   0  1  N  N  N  -1.127  -7.580  6.474   4.795   0.920   0.091  C11  T9W  10  
T9W  C12  C11  C   0  1  N  N  N   0.108  -7.121  6.973   3.317   1.134   0.334  C12  T9W  11  
T9W  C16  C12  C   0  1  N  N  N   7.789  -3.290  5.653  -5.098   0.168  -0.195  C16  T9W  12  
T9W  N07  N1   N   0  1  N  N  N   0.572  -5.986  6.107   2.648   0.030  -0.021  N07  T9W  13  
T9W  O09  O1   O   0  1  N  N  N  -0.399  -4.826  4.284   3.021  -2.042  -0.864  O09  T9W  14  
T9W  O13  O2   O   0  1  N  N  N   0.688  -7.531  7.922   2.818   2.145   0.780  O13  T9W  15  
T9W  O14  O3   O   0  1  N  N  N   5.525  -3.393  6.239  -2.850  -0.405   0.408  O14  T9W  16  
T9W  O17  O4   O  -1  1  N  N  N   8.986  -3.669  5.800  -5.437  -0.646   0.646  O17  T9W  17  
T9W  O18  O5   O   0  1  N  N  N   7.518  -2.132  5.222  -5.944   0.778  -0.829  O18  T9W  18  
T9W  H1   H1   H   0  1  N  N  N  -2.477  -5.977  5.618   5.456  -1.155   0.182  H1   T9W  19  
T9W  H2   H2   H   0  1  N  N  N   6.431  -4.908  5.169  -3.403   0.191  -1.491  H2   T9W  20  
T9W  H3   H3   H   0  1  N  N  N   6.876  -4.804  6.906  -3.409   1.470  -0.254  H3   T9W  21  
T9W  H4   H4   H   0  1  N  N  N   1.004  -3.358  5.862   1.335  -1.566   1.631  H4   T9W  22  
T9W  H5   H5   H   0  1  N  N  N   3.196  -2.217  5.925  -1.111  -1.761   1.819  H5   T9W  23  
T9W  H6   H6   H   0  1  N  N  N   5.147  -5.984  6.506  -1.583   1.189  -1.237  H6   T9W  24  
T9W  H7   H7   H   0  1  N  N  N   2.953  -7.128  6.444   0.863   1.384  -1.428  H7   T9W  25  
T9W  H8   H8   H   0  1  N  N  N  -1.876  -7.595  7.280   5.352   0.993   1.025  H8   T9W  26  
T9W  H10  H10  H   0  1  N  N  N  -1.823  -7.096  4.375   5.278  -0.511  -1.480  H10  T9W  27  
T9W  H11  H11  H   0  1  N  N  N  -1.013  -8.593  6.060   5.172   1.637  -0.638  H11  T9W  28  
#   #
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
T9W  O09  C08  DOUB  N  N   1  
T9W  C08  C10  SING  N  N   2  
T9W  C08  N07  SING  N  N   3  
T9W  O18  C16  DOUB  N  N   4  
T9W  C10  C11  SING  N  N   5  
T9W  C16  O17  SING  N  N   6  
T9W  C16  C15  SING  N  N   7  
T9W  C15  O14  SING  N  N   8  
T9W  C01  C02  DOUB  Y  N   9  
T9W  C01  C06  SING  Y  N  10  
T9W  C02  C03  SING  Y  N  11  
T9W  N07  C06  SING  N  N  12  
T9W  N07  C12  SING  N  N  13  
T9W  C06  C05  DOUB  Y  N  14  
T9W  C03  O14  SING  N  N  15  
T9W  C03  C04  DOUB  Y  N  16  
T9W  C05  C04  SING  Y  N  17  
T9W  C11  C12  SING  N  N  18  
T9W  C12  O13  DOUB  N  N  19  
T9W  C10  H1   SING  N  N  20  
T9W  C15  H2   SING  N  N  21  
T9W  C15  H3   SING  N  N  22  
T9W  C01  H4   SING  N  N  23  
T9W  C02  H5   SING  N  N  24  
T9W  C04  H6   SING  N  N  25  
T9W  C05  H7   SING  N  N  26  
T9W  C11  H8   SING  N  N  27  
T9W  C10  H10  SING  N  N  28  
T9W  C11  H11  SING  N  N  29  
#   #
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
T9W  InChI             InChI                 1.03   "InChI=1S/C12H11NO5/c14-10-5-6-11(15)13(10)8-1-3-9(4-2-8)18-7-12(16)17/h1-4H,5-7H2,(H,16,17)/p-1"  
T9W  InChIKey          InChI                 1.03   DVXARNQLROBEQU-UHFFFAOYSA-M  
T9W  SMILES_CANONICAL  CACTVS                3.385  "[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O"  
T9W  SMILES            CACTVS                3.385  "[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O"  
T9W  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1N2C(=O)CCC2=O)OCC(=O)[O-]"  
T9W  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1N2C(=O)CCC2=O)OCC(=O)[O-]"  
#
_pdbx_chem_comp_identifier.comp_id          T9W
_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-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoate"
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  T9W  "2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid"  PDB      ?  
2  T9W  5190948                                                              PUBCHEM  ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T9W  "Create component"  2020-12-20  PDBE  
T9W  "Initial release"   2022-01-12  RCSB  
##
