data_T2K
#

_chem_comp.id                                   T2K
_chem_comp.name                                 "3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H13 Cl2 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-12-13
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       362.207
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T2K
_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       7B88
_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
T2K  C2   C1   C   0  1  N  N  N  18.957   6.972  25.062   3.956  -0.053  -0.938  C2   T2K   1  
T2K  O2   O1   O   0  1  N  N  N  17.779  10.137  26.211   6.962  -1.204   0.973  O2   T2K   2  
T2K  C4   C2   C   0  1  Y  N  N  17.781   3.754  26.096   0.696   1.229  -0.035  C4   T2K   3  
T2K  C5   C3   C   0  1  Y  N  N  17.247   2.875  27.151  -0.238   2.289   0.412  C5   T2K   4  
T2K  C6   C4   C   0  1  Y  N  N  17.556   3.117  28.474  -1.229   2.000   1.349  C6   T2K   5  
T2K  C    C5   C   0  1  N  N  N  18.610   9.353  25.802   6.128  -0.784   0.008  C    T2K   6  
T2K  O    O2   O   0  1  N  N  N  19.547   9.672  24.946   6.539  -0.622  -1.117  O    T2K   7  
T2K  C1   C6   C   0  1  N  N  N  18.653   7.912  26.212   4.680  -0.516   0.327  C1   T2K   8  
T2K  C3   C7   C   0  1  Y  N  N  18.510   5.579  25.309   2.508   0.215  -0.619  C3   T2K   9  
T2K  O1   O3   O   0  1  Y  N  N  18.484   4.724  24.250   1.519  -0.685  -0.704  O1   T2K  10  
T2K  C11  C8   C   0  1  Y  N  N  18.001   3.550  24.767   0.369  -0.077  -0.339  C11  T2K  11  
T2K  C12  C9   C   0  1  Y  N  N  17.811   2.469  23.802  -0.973  -0.689  -0.277  C12  T2K  12  
T2K  C17  C10  C   0  1  Y  N  N  17.407   2.754  22.504  -2.067  -0.038  -0.850  C17  T2K  13  
T2K  C16  C11  C   0  1  Y  N  N  17.279   1.723  21.598  -3.319  -0.619  -0.794  C16  T2K  14  
T2K  CL1  CL1  CL  0  0  N  N  N  16.698   2.075  20.007  -4.681   0.188  -1.507  CL1  T2K  15  
T2K  C15  C12  C   0  1  Y  N  N  17.555   0.414  21.934  -3.490  -1.844  -0.172  C15  T2K  16  
T2K  C14  C13  C   0  1  Y  N  N  17.938   0.155  23.235  -2.408  -2.494   0.399  C14  T2K  17  
T2K  CL   CL2  CL  0  0  N  N  N  18.298  -1.476  23.697  -2.633  -4.030   1.177  CL   T2K  18  
T2K  C13  C14  C   0  1  Y  N  N  18.064   1.156  24.172  -1.152  -1.925   0.349  C13  T2K  19  
T2K  N    N1   N   0  1  Y  N  N  18.117   5.066  26.422   2.025   1.358  -0.227  N    T2K  20  
T2K  C10  C15  C   0  1  Y  N  N  16.358   1.855  26.853  -0.124   3.582  -0.098  C10  T2K  21  
T2K  C9   C16  C   0  1  Y  N  N  15.801   1.093  27.867  -0.996   4.565   0.322  C9   T2K  22  
T2K  C8   C17  C   0  1  Y  N  N  16.122   1.340  29.171  -1.981   4.271   1.248  C8   T2K  23  
T2K  C7   C18  C   0  1  Y  N  N  16.978   2.364  29.477  -2.095   2.992   1.762  C7   T2K  24  
T2K  H1   H1   H   0  1  N  N  N  20.044   6.965  24.895   4.421   0.860  -1.309  H1   T2K  25  
T2K  H2   H2   H   0  1  N  N  N  18.449   7.347  24.161   4.022  -0.830  -1.700  H2   T2K  26  
T2K  H3   H3   H   0  1  N  N  N  17.924  10.988  25.815   7.882  -1.362   0.720  H3   T2K  27  
T2K  H4   H4   H   0  1  N  N  N  18.255   3.901  28.727  -1.319   1.001   1.751  H4   T2K  28  
T2K  H5   H5   H   0  1  N  N  N  17.675   7.640  26.637   4.614   0.261   1.089  H5   T2K  29  
T2K  H6   H6   H   0  1  N  N  N  19.432   7.790  26.979   4.215  -1.430   0.698  H6   T2K  30  
T2K  H7   H7   H   0  1  N  N  N  17.196   3.771  22.208  -1.936   0.917  -1.336  H7   T2K  31  
T2K  H8   H8   H   0  1  N  N  N  17.474  -0.380  21.206  -4.470  -2.294  -0.131  H8   T2K  32  
T2K  H9   H9   H   0  1  N  N  N  18.357   0.921  25.185  -0.308  -2.435   0.790  H9   T2K  33  
T2K  H10  H10  H   0  1  N  N  N  16.098   1.653  25.824   0.644   3.813  -0.821  H10  T2K  34  
T2K  H11  H11  H   0  1  N  N  N  15.109   0.300  27.625  -0.909   5.567  -0.072  H11  T2K  35  
T2K  H12  H12  H   0  1  N  N  N  15.703   0.730  29.958  -2.661   5.044   1.574  H12  T2K  36  
T2K  H13  H13  H   0  1  N  N  N  17.203   2.584  30.510  -2.863   2.769   2.488  H13  T2K  37  
#   #
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
T2K  CL1  C16  SING  N  N   1  
T2K  C16  C15  DOUB  Y  N   2  
T2K  C16  C17  SING  Y  N   3  
T2K  C15  C14  SING  Y  N   4  
T2K  C17  C12  DOUB  Y  N   5  
T2K  C14  CL   SING  N  N   6  
T2K  C14  C13  DOUB  Y  N   7  
T2K  C12  C13  SING  Y  N   8  
T2K  C12  C11  SING  N  N   9  
T2K  O1   C11  SING  Y  N  10  
T2K  O1   C3   SING  Y  N  11  
T2K  C11  C4   DOUB  Y  N  12  
T2K  O    C    DOUB  N  N  13  
T2K  C2   C3   SING  N  N  14  
T2K  C2   C1   SING  N  N  15  
T2K  C3   N    DOUB  Y  N  16  
T2K  C    O2   SING  N  N  17  
T2K  C    C1   SING  N  N  18  
T2K  C4   N    SING  Y  N  19  
T2K  C4   C5   SING  N  N  20  
T2K  C10  C5   DOUB  Y  N  21  
T2K  C10  C9   SING  Y  N  22  
T2K  C5   C6   SING  Y  N  23  
T2K  C9   C8   DOUB  Y  N  24  
T2K  C6   C7   DOUB  Y  N  25  
T2K  C8   C7   SING  Y  N  26  
T2K  C2   H1   SING  N  N  27  
T2K  C2   H2   SING  N  N  28  
T2K  O2   H3   SING  N  N  29  
T2K  C6   H4   SING  N  N  30  
T2K  C1   H5   SING  N  N  31  
T2K  C1   H6   SING  N  N  32  
T2K  C17  H7   SING  N  N  33  
T2K  C15  H8   SING  N  N  34  
T2K  C13  H9   SING  N  N  35  
T2K  C10  H10  SING  N  N  36  
T2K  C9   H11  SING  N  N  37  
T2K  C8   H12  SING  N  N  38  
T2K  C7   H13  SING  N  N  39  
#   #
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
T2K  InChI             InChI                 1.03   "InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)"  
T2K  InChIKey          InChI                 1.03   MNBKLGOJIXFSTI-UHFFFAOYSA-N  
T2K  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3"  
T2K  SMILES            CACTVS                3.385  "OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3"  
T2K  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)Cl)Cl"  
T2K  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          T2K
_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       "3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic 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
T2K  "Create component"  2020-12-13  PDBE  
T2K  "Initial release"   2021-01-13  RCSB  
##
