data_J6T
#

_chem_comp.id                                   J6T
_chem_comp.name                                 "2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H23 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-08
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       377.433
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J6T
_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       6QMR
_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
J6T  C1   C1   C  0  1  Y  N  N   5.869  3.266   7.658  -1.656  -0.582  -2.047  C1   J6T   1  
J6T  C2   C2   C  0  1  Y  N  N   4.875  4.271   7.737  -1.536   0.310  -0.983  C2   J6T   2  
J6T  C3   C3   C  0  1  Y  N  N   3.686  4.004   8.435  -0.298   0.883  -0.698  C3   J6T   3  
J6T  C11  C4   C  0  1  Y  N  N  -0.213  2.892  11.553   4.603   1.955  -0.357  C11  J6T   4  
J6T  C12  C5   C  0  1  Y  N  N  -1.394  3.194  12.270   5.858   2.378   0.036  C12  J6T   5  
J6T  C13  C6   C  0  1  Y  N  N  -1.502  4.408  12.963   6.598   1.620   0.924  C13  J6T   6  
J6T  C14  C7   C  0  1  Y  N  N  -0.447  5.344  12.924   6.084   0.437   1.422  C14  J6T   7  
J6T  C15  C8   C  0  1  Y  N  N   0.724  5.078  12.179   4.829   0.010   1.033  C15  J6T   8  
J6T  C16  C9   C  0  1  N  N  N   1.878  6.113  12.206   4.269  -1.280   1.576  C16  J6T   9  
J6T  C17  C10  C  0  1  N  N  N   2.272  6.688  10.849   4.556  -2.399   0.608  C17  J6T  10  
J6T  C20  C11  C  0  1  Y  N  N   5.699  5.694   5.854  -3.959   0.076  -0.442  C20  J6T  11  
J6T  C21  C12  C  0  1  Y  N  N   5.935  6.949   5.271  -5.057   0.390   0.333  C21  J6T  12  
J6T  C22  C13  C  0  1  Y  N  N   5.584  8.123   5.969  -4.930   1.271   1.391  C22  J6T  13  
J6T  C23  C14  C  0  1  Y  N  N   4.954  8.063   7.224  -3.704   1.842   1.679  C23  J6T  14  
J6T  C24  C15  C  0  1  Y  N  N   4.710  6.792   7.768  -2.599   1.535   0.911  C24  J6T  15  
J6T  C25  C16  C  0  1  N  N  S   6.600  6.988   3.875  -6.396  -0.229   0.025  C25  J6T  16  
J6T  C27  C17  C  0  1  N  N  N   5.471  7.105   2.800  -6.649  -1.398   0.979  C27  J6T  17  
J6T  C4   C18  C  0  1  Y  N  N   3.488  2.761   9.071   0.801   0.565  -1.469  C4   J6T  18  
J6T  C5   C19  C  0  1  Y  N  N   4.478  1.761   8.965   0.675  -0.321  -2.525  C5   J6T  19  
J6T  C6   C20  C  0  1  Y  N  N   5.677  2.005   8.262  -0.551  -0.893  -2.812  C6   J6T  20  
J6T  C7   C21  C  0  1  Y  N  N   5.095  5.607   7.111  -2.721   0.649  -0.157  C7   J6T  21  
J6T  C8   C22  C  0  1  N  N  N   2.169  2.489   9.805   2.140   1.184  -1.162  C8   J6T  22  
J6T  O9   O1   O  0  1  N  N  N   2.035  3.541  10.783   2.848   0.354  -0.238  O9   J6T  23  
J6T  C10  C23  C  0  1  Y  N  N   0.851  3.820  11.499   4.083   0.772   0.146  C10  J6T  24  
J6T  O18  O2   O  0  1  N  N  N   1.518  6.363   9.782   5.153  -2.172  -0.417  O18  J6T  25  
J6T  O19  O3   O  0  1  N  N  N   3.234  7.447  10.729   4.147  -3.647   0.885  O19  J6T  26  
J6T  N26  N1   N  0  1  N  N  N   7.640  8.053   3.711  -7.451   0.779   0.195  N26  J6T  27  
J6T  O28  O4   O  0  1  N  N  N   5.114  8.502   2.656  -7.864  -2.057   0.614  O28  J6T  28  
J6T  H1   H1   H  0  1  N  N  N   6.788  3.467   7.128  -2.612  -1.032  -2.269  H1   J6T  29  
J6T  H2   H2   H  0  1  N  N  N   2.915  4.759   8.485  -0.199   1.575   0.125  H2   J6T  30  
J6T  H3   H3   H  0  1  N  N  N  -0.124  1.944  11.043   4.025   2.548  -1.050  H3   J6T  31  
J6T  H4   H4   H  0  1  N  N  N  -2.213  2.490  12.284   6.262   3.302  -0.352  H4   J6T  32  
J6T  H5   H5   H  0  1  N  N  N  -2.396  4.627  13.528   7.580   1.952   1.229  H5   J6T  33  
J6T  H6   H6   H  0  1  N  N  N  -0.535  6.272  13.469   6.664  -0.154   2.116  H6   J6T  34  
J6T  H7   H7   H  0  1  N  N  N   2.763  5.623  12.637   4.735  -1.502   2.536  H7   J6T  35  
J6T  H8   H8   H  0  1  N  N  N   1.570  6.948  12.852   3.192  -1.181   1.709  H8   J6T  36  
J6T  H9   H9   H  0  1  N  N  N   5.985  4.794   5.330  -4.058  -0.615  -1.266  H9   J6T  37  
J6T  H10  H10  H  0  1  N  N  N   5.803  9.086   5.531  -5.792   1.514   1.995  H10  J6T  38  
J6T  H11  H11  H  0  1  N  N  N   4.668  8.962   7.750  -3.610   2.530   2.507  H11  J6T  39  
J6T  H12  H12  H  0  1  N  N  N   4.210  6.720   8.723  -1.642   1.982   1.136  H12  J6T  40  
J6T  H13  H13  H  0  1  N  N  N   7.090  6.015   3.722  -6.402  -0.591  -1.003  H13  J6T  41  
J6T  H14  H14  H  0  1  N  N  N   4.591  6.529   3.122  -5.821  -2.103   0.918  H14  J6T  42  
J6T  H15  H15  H  0  1  N  N  N   5.833  6.714   1.838  -6.732  -1.023   2.000  H15  J6T  43  
J6T  H16  H16  H  0  1  N  N  N   4.316  0.798   9.427   1.538  -0.567  -3.126  H16  J6T  44  
J6T  H17  H17  H  0  1  N  N  N   6.435  1.239   8.187  -0.643  -1.584  -3.637  H17  J6T  45  
J6T  H18  H18  H  0  1  N  N  N   1.326  2.514   9.099   2.717   1.276  -2.082  H18  J6T  46  
J6T  H19  H19  H  0  1  N  N  N   2.203  1.508  10.301   1.993   2.171  -0.725  H19  J6T  47  
J6T  H20  H20  H  0  1  N  N  N   3.313  7.718   9.822   4.354  -4.331   0.234  H20  J6T  48  
J6T  H21  H21  H  0  1  N  N  N   8.342  7.945   4.415  -7.467   1.131   1.140  H21  J6T  49  
J6T  H22  H22  H  0  1  N  N  N   8.059  7.973   2.807  -7.343   1.531  -0.469  H22  J6T  50  
J6T  H24  H24  H  0  1  N  N  N   4.428  8.588   2.005  -8.087  -2.810   1.178  H24  J6T  51  
#   #
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
J6T  O28  C27  SING  N  N   1  
J6T  C27  C25  SING  N  N   2  
J6T  N26  C25  SING  N  N   3  
J6T  C25  C21  SING  N  N   4  
J6T  C21  C20  DOUB  Y  N   5  
J6T  C21  C22  SING  Y  N   6  
J6T  C20  C7   SING  Y  N   7  
J6T  C22  C23  DOUB  Y  N   8  
J6T  C7   C2   SING  N  N   9  
J6T  C7   C24  DOUB  Y  N  10  
J6T  C23  C24  SING  Y  N  11  
J6T  C1   C2   DOUB  Y  N  12  
J6T  C1   C6   SING  Y  N  13  
J6T  C2   C3   SING  Y  N  14  
J6T  C6   C5   DOUB  Y  N  15  
J6T  C3   C4   DOUB  Y  N  16  
J6T  C5   C4   SING  Y  N  17  
J6T  C4   C8   SING  N  N  18  
J6T  O18  C17  DOUB  N  N  19  
J6T  C8   O9   SING  N  N  20  
J6T  O19  C17  SING  N  N  21  
J6T  O9   C10  SING  N  N  22  
J6T  C17  C16  SING  N  N  23  
J6T  C10  C11  DOUB  Y  N  24  
J6T  C10  C15  SING  Y  N  25  
J6T  C11  C12  SING  Y  N  26  
J6T  C15  C16  SING  N  N  27  
J6T  C15  C14  DOUB  Y  N  28  
J6T  C12  C13  DOUB  Y  N  29  
J6T  C14  C13  SING  Y  N  30  
J6T  C1   H1   SING  N  N  31  
J6T  C3   H2   SING  N  N  32  
J6T  C11  H3   SING  N  N  33  
J6T  C12  H4   SING  N  N  34  
J6T  C13  H5   SING  N  N  35  
J6T  C14  H6   SING  N  N  36  
J6T  C16  H7   SING  N  N  37  
J6T  C16  H8   SING  N  N  38  
J6T  C20  H9   SING  N  N  39  
J6T  C22  H10  SING  N  N  40  
J6T  C23  H11  SING  N  N  41  
J6T  C24  H12  SING  N  N  42  
J6T  C25  H13  SING  N  N  43  
J6T  C27  H14  SING  N  N  44  
J6T  C27  H15  SING  N  N  45  
J6T  C5   H16  SING  N  N  46  
J6T  C6   H17  SING  N  N  47  
J6T  C8   H18  SING  N  N  48  
J6T  C8   H19  SING  N  N  49  
J6T  O19  H20  SING  N  N  50  
J6T  N26  H21  SING  N  N  51  
J6T  N26  H22  SING  N  N  52  
J6T  O28  H24  SING  N  N  53  
#   #
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
J6T  InChI             InChI                 1.03   "InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1"  
J6T  InChIKey          InChI                 1.03   XHLXBWRISOPXQB-OAQYLSRUSA-N  
J6T  SMILES_CANONICAL  CACTVS                3.385  "N[C@H](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2"  
J6T  SMILES            CACTVS                3.385  "N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2"  
J6T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)[C@@H](CO)N"  
J6T  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)CC(=O)O)OCc2cccc(c2)c3cccc(c3)C(CO)N"  
#
_pdbx_chem_comp_identifier.comp_id          J6T
_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-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic 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
J6T  "Create component"  2019-02-08  RCSB  
J6T  "Initial release"   2019-04-24  RCSB  
##
