data_UJ5
#

_chem_comp.id                                   UJ5
_chem_comp.name                                 "2-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H20 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-23
_chem_comp.pdbx_modified_date                   2021-09-17
_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                       324.374
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJ5
_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       7NM2
_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
UJ5  C4   C1   C  0  1  Y  N  N  4.968   8.401  -10.685   0.212  -1.169  -0.469  C4   UJ5   1  
UJ5  C6   C2   C  0  1  Y  N  N  6.657   7.070  -11.005   1.768   0.266  -0.961  C6   UJ5   2  
UJ5  C7   C3   C  0  1  Y  N  N  5.550   6.272  -10.661   2.253  -0.540   0.086  C7   UJ5   3  
UJ5  C10  C4   C  0  1  Y  N  N  6.922   4.311  -10.851   4.312   0.694   0.063  C10  UJ5   4  
UJ5  C13  C5   C  0  1  N  N  N  7.076   2.847  -10.772   5.665   0.931   0.600  C13  UJ5   5  
UJ5  C17  C6   C  0  1  Y  N  N  4.683  10.208  -12.962  -2.943  -0.515  -1.447  C17  UJ5   6  
UJ5  C20  C7   C  0  1  Y  N  N  2.042  10.839  -13.481  -3.605   0.441   1.062  C20  UJ5   7  
UJ5  C21  C8   C  0  1  Y  N  N  2.418  10.427  -12.217  -2.570  -0.464   0.918  C21  UJ5   8  
UJ5  C22  C9   C  0  1  N  N  N  2.576  11.386  -15.865  -5.446   1.844   0.110  C22  UJ5   9  
UJ5  C24  C10  C  0  1  N  N  N  2.661  10.204  -16.833  -4.916   3.141   0.725  C24  UJ5  10  
UJ5  C1   C11  C  0  1  N  N  N  4.362  11.187   -8.743  -0.614  -4.146   0.229  C1   UJ5  11  
UJ5  O2   O1   O  0  1  N  N  N  4.928  10.684   -9.955  -1.130  -2.859   0.575  O2   UJ5  12  
UJ5  C3   C12  C  0  1  N  N  S  4.149   9.661  -10.578  -1.098  -1.914  -0.496  C3   UJ5  13  
UJ5  N5   N1   N  0  1  Y  N  N  6.230   8.356  -11.006   0.518  -0.171  -1.249  N5   UJ5  14  
UJ5  C12  C13  C  0  1  Y  N  N  7.892   6.466  -11.269   2.575   1.284  -1.484  C12  UJ5  15  
UJ5  C11  C14  C  0  1  Y  N  N  8.021   5.113  -11.192   3.823   1.492  -0.980  C11  UJ5  16  
UJ5  N8   N2   N  0  1  Y  N  N  4.497   7.146  -10.465   1.242  -1.436   0.375  N8   UJ5  17  
UJ5  C9   C15  C  0  1  Y  N  N  5.685   4.897  -10.584   3.521  -0.324   0.595  C9   UJ5  18  
UJ5  O14  O2   O  0  1  N  N  N  6.168   2.042  -11.358   6.431   1.914   0.086  O14  UJ5  19  
UJ5  O15  O3   O  0  1  N  N  N  8.021   2.366  -10.179   6.090   0.240   1.504  O15  UJ5  20  
UJ5  C16  C16  C  0  1  Y  N  N  3.739  10.111  -11.957  -2.235  -0.937  -0.337  C16  UJ5  21  
UJ5  C18  C17  C  0  1  Y  N  N  4.307  10.620  -14.226  -3.982   0.385  -1.302  C18  UJ5  22  
UJ5  C19  C18  C  0  1  Y  N  N  2.987  10.936  -14.486  -4.313   0.863  -0.048  C19  UJ5  23  
UJ5  C23  C19  C  0  1  N  N  N  3.512  12.501  -16.337  -6.516   1.246   1.025  C23  UJ5  24  
UJ5  H34  H1   H  0  1  N  N  N  5.715   9.962  -12.759  -2.681  -0.885  -2.427  H34  UJ5  25  
UJ5  H36  H2   H  0  1  N  N  N  1.010  11.085  -13.684  -3.866   0.811   2.042  H36  UJ5  26  
UJ5  H37  H3   H  0  1  N  N  N  1.680  10.352  -11.432  -2.022  -0.800   1.786  H37  UJ5  27  
UJ5  H38  H4   H  0  1  N  N  N  1.543  11.763  -15.839  -5.881   2.057  -0.867  H38  UJ5  28  
UJ5  H42  H5   H  0  1  N  N  N  1.988   9.403  -16.494  -4.153   3.567   0.073  H42  UJ5  29  
UJ5  H44  H6   H  0  1  N  N  N  2.362  10.532  -17.839  -5.735   3.851   0.839  H44  UJ5  30  
UJ5  H43  H7   H  0  1  N  N  N  3.694   9.828  -16.862  -4.480   2.928   1.701  H43  UJ5  31  
UJ5  H26  H8   H  0  1  N  N  N  5.018  11.966   -8.327   0.426  -4.049  -0.083  H26  UJ5  32  
UJ5  H25  H9   H  0  1  N  N  N  3.370  11.615   -8.952  -0.673  -4.806   1.095  H25  UJ5  33  
UJ5  H27  H10  H  0  1  N  N  N  4.262  10.367   -8.017  -1.201  -4.566  -0.588  H27  UJ5  34  
UJ5  H28  H11  H  0  1  N  N  N  3.247   9.455   -9.983  -1.199  -2.438  -1.446  H28  UJ5  35  
UJ5  H32  H13  H  0  1  N  N  N  8.744   7.074  -11.534   2.208   1.904  -2.288  H32  UJ5  36  
UJ5  H31  H14  H  0  1  N  N  N  8.977   4.654  -11.395   4.441   2.279  -1.388  H31  UJ5  37  
UJ5  H29  H15  H  0  1  N  N  N  3.562   6.900  -10.209   1.263  -2.128   1.055  H29  UJ5  38  
UJ5  H30  H16  H  0  1  N  N  N  4.838   4.282  -10.319   3.896  -0.940   1.399  H30  UJ5  39  
UJ5  H33  H17  H  0  1  N  N  N  6.410   1.134  -11.216   7.310   2.032   0.470  H33  UJ5  40  
UJ5  H35  H18  H  0  1  N  N  N  5.045  10.695  -15.011  -4.536   0.715  -2.169  H35  UJ5  41  
UJ5  H40  H19  H  0  1  N  N  N  3.451  13.351  -15.641  -6.893   0.322   0.587  H40  UJ5  42  
UJ5  H39  H20  H  0  1  N  N  N  4.545  12.125  -16.366  -6.081   1.033   2.002  H39  UJ5  43  
UJ5  H41  H21  H  0  1  N  N  N  3.213  12.829  -17.343  -7.335   1.955   1.139  H41  UJ5  44  
#   #
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
UJ5  C24  C22  SING  N  N   1  
UJ5  C23  C22  SING  N  N   2  
UJ5  C22  C19  SING  N  N   3  
UJ5  C19  C18  DOUB  Y  N   4  
UJ5  C19  C20  SING  Y  N   5  
UJ5  C18  C17  SING  Y  N   6  
UJ5  C20  C21  DOUB  Y  N   7  
UJ5  C17  C16  DOUB  Y  N   8  
UJ5  C21  C16  SING  Y  N   9  
UJ5  C16  C3   SING  N  N  10  
UJ5  O14  C13  SING  N  N  11  
UJ5  C12  C11  DOUB  Y  N  12  
UJ5  C12  C6   SING  Y  N  13  
UJ5  C11  C10  SING  Y  N  14  
UJ5  N5   C6   SING  Y  N  15  
UJ5  N5   C4   DOUB  Y  N  16  
UJ5  C6   C7   DOUB  Y  N  17  
UJ5  C10  C13  SING  N  N  18  
UJ5  C10  C9   DOUB  Y  N  19  
UJ5  C13  O15  DOUB  N  N  20  
UJ5  C4   C3   SING  N  N  21  
UJ5  C4   N8   SING  Y  N  22  
UJ5  C7   C9   SING  Y  N  23  
UJ5  C7   N8   SING  Y  N  24  
UJ5  C3   O2   SING  N  N  25  
UJ5  O2   C1   SING  N  N  26  
UJ5  C17  H34  SING  N  N  27  
UJ5  C20  H36  SING  N  N  28  
UJ5  C21  H37  SING  N  N  29  
UJ5  C22  H38  SING  N  N  30  
UJ5  C24  H42  SING  N  N  31  
UJ5  C24  H44  SING  N  N  32  
UJ5  C24  H43  SING  N  N  33  
UJ5  C1   H26  SING  N  N  34  
UJ5  C1   H25  SING  N  N  35  
UJ5  C1   H27  SING  N  N  36  
UJ5  C3   H28  SING  N  N  37  
UJ5  C12  H32  SING  N  N  38  
UJ5  C11  H31  SING  N  N  39  
UJ5  N8   H29  SING  N  N  40  
UJ5  C9   H30  SING  N  N  41  
UJ5  O14  H33  SING  N  N  42  
UJ5  C18  H35  SING  N  N  43  
UJ5  C23  H40  SING  N  N  44  
UJ5  C23  H39  SING  N  N  45  
UJ5  C23  H41  SING  N  N  46  
#   #
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
UJ5  InChI             InChI                 1.03   "InChI=1S/C19H20N2O3/c1-11(2)12-4-6-13(7-5-12)17(24-3)18-20-15-9-8-14(19(22)23)10-16(15)21-18/h4-11,17H,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1"  
UJ5  InChIKey          InChI                 1.03   PVZNGPPPFPTWEL-KRWDZBQOSA-N  
UJ5  SMILES_CANONICAL  CACTVS                3.385  "CO[C@H](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C"  
UJ5  SMILES            CACTVS                3.385  "CO[CH](c1[nH]c2cc(ccc2n1)C(O)=O)c3ccc(cc3)C(C)C"  
UJ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)c1ccc(cc1)[C@@H](c2[nH]c3cc(ccc3n2)C(=O)O)OC"  
UJ5  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)c1ccc(cc1)C(c2[nH]c3cc(ccc3n2)C(=O)O)OC"  
#
_pdbx_chem_comp_identifier.comp_id          UJ5
_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-[(~{S})-methoxy-(4-propan-2-ylphenyl)methyl]-3~{H}-benzimidazole-5-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
UJ5  "Create component"  2021-02-23  PDBE  
UJ5  "Initial release"   2021-09-22  RCSB  
##
