data_U68
#

_chem_comp.id                                   U68
_chem_comp.name                                 "(4-nitrophenyl) (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 N O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-25
_chem_comp.pdbx_modified_date                   2021-02-26
_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                       353.369
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U68
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       7NB5
_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
U68  C1   C1   C  0  1  Y  N  N   6.999  17.014   6.179   5.917   1.130  -0.041  C1   U68   1  
U68  C2   C2   C  0  1  Y  N  N   8.271  17.522   6.131   5.853   0.360   1.124  C2   U68   2  
U68  C3   C3   C  0  1  Y  N  N   9.278  16.970   6.893   4.773  -0.425   1.385  C3   U68   3  
U68  C4   C4   C  0  1  Y  N  N   9.031  15.888   7.735   3.704  -0.466   0.474  C4   U68   4  
U68  C5   C5   C  0  1  Y  N  N   7.734  15.356   7.800   3.767   0.314  -0.709  C5   U68   5  
U68  C6   C6   C  0  1  Y  N  N   6.723  15.930   7.017   4.896   1.113  -0.948  C6   U68   6  
U68  C7   C7   C  0  1  Y  N  N  10.051  15.344   8.496   2.574  -1.267   0.712  C7   U68   7  
U68  C8   C8   C  0  1  Y  N  N   9.831  14.282   9.356   1.557  -1.283  -0.193  C8   U68   8  
U68  C10  C9   C  0  1  N  N  N  10.795  12.206  10.327   0.194  -3.161  -1.066  C10  U68   9  
U68  C11  C10  C  0  1  Y  N  N   8.535  13.743   9.407   1.618  -0.516  -1.355  C11  U68  10  
U68  C12  C11  C  0  1  N  N  N   4.887  16.914   5.041   8.042   1.883   0.713  C12  U68  11  
U68  O2   O1   O  0  1  N  N  N   6.034  17.648   5.377   7.006   1.908  -0.272  O2   U68  12  
U68  C01  C12  C  0  1  Y  N  N  12.120  12.845  13.109  -3.166  -1.006   0.280  C01  U68  13  
U68  N01  N1   N  0  1  N  N  N  14.744   9.963  14.720  -6.490   1.497   0.051  N01  U68  14  
U68  O4   O4   O  0  1  N  N  N  14.887   9.920  15.882  -6.892   2.027  -1.199  O4   U68  15  
U68  C02  C13  C  0  1  Y  N  N  13.364  13.210  13.571  -3.560  -0.488  -0.945  C02  U68  16  
U68  O5   O5   O  0  1  N  N  N  15.306   9.212  14.014  -7.216   1.819   1.223  O5   U68  17  
U68  C03  C14  C  0  1  Y  N  N  14.232  12.275  14.103  -4.662   0.342  -1.022  C03  U68  18  
U68  C04  C15  C  0  1  Y  N  N  13.849  10.954  14.174  -5.374   0.657   0.128  C04  U68  19  
U68  C05  C16  C  0  1  Y  N  N  12.611  10.563  13.715  -4.979   0.137   1.354  C05  U68  20  
U68  C06  C17  C  0  1  Y  N  N  11.750  11.506  13.190  -3.877  -0.692   1.428  C06  U68  21  
U68  C13  C18  C  0  1  Y  N  N   7.492  14.277   8.650   2.697   0.271  -1.619  C13  U68  22  
U68  C14  C19  C  0  1  N  N  N  11.050  13.700  10.090   0.347  -2.143   0.066  C14  U68  23  
U68  C15  C20  C  0  1  N  N  N  11.505  14.410  11.360  -0.882  -1.274   0.130  C15  U68  24  
U68  H1   H1   H  0  1  N  N  N   8.486  18.364   5.489   6.673   0.389   1.827  H1   U68  25  
U68  H2   H2   H  0  1  N  N  N  10.274  17.383   6.836   4.738  -1.015   2.289  H2   U68  26  
U68  H3   H3   H  0  1  N  N  N   5.721  15.531   7.062   4.957   1.712  -1.845  H3   U68  27  
U68  H4   H4   H  0  1  N  N  N  11.045  15.759   8.417   2.513  -1.867   1.608  H4   U68  28  
U68  H5   H5   H  0  1  N  N  N  11.655  11.765  10.852   1.083  -3.790  -1.112  H5   U68  29  
U68  H6   H6   H  0  1  N  N  N   9.889  12.081  10.938  -0.681  -3.783  -0.878  H6   U68  30  
U68  H7   H7   H  0  1  N  N  N  10.657  11.700   9.360   0.070  -2.636  -2.013  H7   U68  31  
U68  H8   H8   H  0  1  N  N  N   8.341  12.895  10.047   0.798  -0.547  -2.056  H8   U68  32  
U68  H9   H9   H  0  1  N  N  N   4.226  17.532   4.415   8.423   0.867   0.813  H9   U68  33  
U68  H10  H10  H  0  1  N  N  N   5.179  16.011   4.485   8.850   2.547   0.407  H10  U68  34  
U68  H11  H11  H  0  1  N  N  N   4.356  16.623   5.959   7.641   2.217   1.670  H11  U68  35  
U68  H12  H12  H  0  1  N  N  N  13.667  14.245  13.517  -3.006  -0.733  -1.839  H12  U68  36  
U68  H13  H13  H  0  1  N  N  N  15.205  12.579  14.461  -4.968   0.746  -1.975  H13  U68  37  
U68  H14  H14  H  0  1  N  N  N  12.315   9.525  13.765  -5.533   0.382   2.248  H14  U68  38  
U68  H15  H15  H  0  1  N  N  N  10.776  11.200  12.837  -3.569  -1.096   2.381  H15  U68  39  
U68  H16  H16  H  0  1  N  N  N   6.500  13.856   8.722   2.730   0.860  -2.524  H16  U68  40  
U68  H17  H17  H  0  1  N  N  N  11.891  13.760   9.384   0.471  -2.668   1.013  H17  U68  41  
U68  O1   O4   O  0  1  N  N  N       ?       ?       ?  -0.786  -0.079  -0.019  O1   U68  42  
U68  H18  H18  H  0  1  N  N  N  14.360  10.596  16.292  -6.336   1.752  -1.940  H18  U68  43  
U68  H19  H19  H  0  1  N  N  N  15.850   8.633  14.535  -7.970   2.405   1.071  H19  U68  44  
U68  O3   O3   O  0  1  N  N  N       ?       ?       ?  -2.085  -1.828   0.353  O3   U68  45  
#   #
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
U68  C12  O2   SING  N  N   1  
U68  O2   C1   SING  N  N   2  
U68  C2   C1   DOUB  Y  N   3  
U68  C2   C3   SING  Y  N   4  
U68  C1   C6   SING  Y  N   5  
U68  C3   C4   DOUB  Y  N   6  
U68  C6   C5   DOUB  Y  N   7  
U68  C4   C5   SING  Y  N   8  
U68  C4   C7   SING  Y  N   9  
U68  C5   C13  SING  Y  N  10  
U68  C7   C8   DOUB  Y  N  11  
U68  C13  C11  DOUB  Y  N  12  
U68  C8   C11  SING  Y  N  13  
U68  C8   C14  SING  N  N  14  
U68  C14  C10  SING  N  N  15  
U68  C14  C15  SING  N  N  16  
U68  C01  C06  DOUB  Y  N  17  
U68  C01  C02  SING  Y  N  18  
U68  C06  C05  SING  Y  N  19  
U68  C02  C03  DOUB  Y  N  20  
U68  C05  C04  DOUB  Y  N  21  
U68  O5   N01  SING  N  N  22  
U68  C03  C04  SING  Y  N  23  
U68  C04  N01  SING  N  N  24  
U68  N01  O4   SING  N  N  25  
U68  C2   H1   SING  N  N  26  
U68  C3   H2   SING  N  N  27  
U68  C6   H3   SING  N  N  28  
U68  C7   H4   SING  N  N  29  
U68  C10  H5   SING  N  N  30  
U68  C10  H6   SING  N  N  31  
U68  C10  H7   SING  N  N  32  
U68  C11  H8   SING  N  N  33  
U68  C12  H9   SING  N  N  34  
U68  C12  H10  SING  N  N  35  
U68  C12  H11  SING  N  N  36  
U68  C02  H12  SING  N  N  37  
U68  C03  H13  SING  N  N  38  
U68  C05  H14  SING  N  N  39  
U68  C06  H15  SING  N  N  40  
U68  C13  H16  SING  N  N  41  
U68  C14  H17  SING  N  N  42  
U68  C15  O1   DOUB  N  N  43  
U68  O4   H18  SING  N  N  44  
U68  O5   H19  SING  N  N  45  
U68  C01  O3   SING  N  N  46  
U68  O3   C15  SING  N  N  47  
#   #
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
U68  InChI             InChI                 1.03   "InChI=1S/C20H19NO5/c1-13(20(22)26-18-9-6-17(7-10-18)21(23)24)14-3-4-16-12-19(25-2)8-5-15(16)11-14/h3-13,23-24H,1-2H3/t13-/m0/s1"  
U68  InChIKey          InChI                 1.03   DDQGDHCOPRIKDU-ZDUSSCGKSA-N  
U68  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc3)N(O)O"  
U68  SMILES            CACTVS                3.385  "COc1ccc2cc(ccc2c1)[CH](C)C(=O)Oc3ccc(cc3)N(O)O"  
U68  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3ccc(cc3)N(O)O"  
U68  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3ccc(cc3)N(O)O"  
#
_pdbx_chem_comp_identifier.comp_id          U68
_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       "[4-[bis(oxidanyl)amino]phenyl] 2-(6-methoxynaphthalen-2-yl)propanoate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U68  "Create component"  2021-01-25  PDBE  
U68  "Initial release"   2021-03-03  RCSB  
##
