data_UJ8
#

_chem_comp.id                                   UJ8
_chem_comp.name                                 "(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H18 N2 O"
_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                       266.338
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UJ8
_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       7NM4
_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
UJ8  C4   C1   C  0  1  Y  N  N  -5.937   -8.421   -8.177  -3.386   0.295   0.316  C4   UJ8   1  
UJ8  C5   C2   C  0  1  Y  N  N  -4.576   -8.182   -8.212  -2.986   0.219  -1.005  C5   UJ8   2  
UJ8  C6   C3   C  0  1  Y  N  N  -3.916   -7.770   -7.069  -1.834  -0.467  -1.340  C6   UJ8   3  
UJ8  C7   C4   C  0  1  Y  N  N  -4.618   -7.596   -5.891  -1.081  -1.076  -0.353  C7   UJ8   4  
UJ8  C8   C5   C  0  1  Y  N  N  -5.978   -7.840   -5.854  -1.481  -0.999   0.968  C8   UJ8   5  
UJ8  C10  C6   C  0  1  N  N  S  -3.899   -7.147   -4.645   0.175  -1.825  -0.718  C10  UJ8   6  
UJ8  C15  C7   C  0  1  Y  N  N  -2.044   -2.540   -4.800   3.410   1.946  -0.684  C15  UJ8   7  
UJ8  C17  C8   C  0  1  Y  N  N  -3.965   -1.122   -4.648   5.190   1.187   0.724  C17  UJ8   8  
UJ8  C2   C9   C  0  1  N  N  N  -6.656   -8.871   -9.423  -4.646   1.038   0.680  C2   UJ8   9  
UJ8  C1   C10  C  0  1  N  N  N  -6.815  -10.392   -9.398  -4.517   2.501   0.253  C1   UJ8  10  
UJ8  C3   C11  C  0  1  N  N  N  -8.037   -8.214   -9.480  -5.839   0.401  -0.037  C3   UJ8  11  
UJ8  C9   C12  C  0  1  Y  N  N  -6.638   -8.248   -6.998  -2.634  -0.314   1.302  C9   UJ8  12  
UJ8  O11  O1   O  0  1  N  N  N  -4.645   -7.547   -3.494   0.263  -3.017   0.065  O11  UJ8  13  
UJ8  C12  C13  C  0  1  Y  N  N  -3.761   -5.647   -4.658   1.375  -0.956  -0.445  C12  UJ8  14  
UJ8  N13  N1   N  0  1  Y  N  N  -2.634   -5.003   -4.749   1.554   0.240  -0.927  N13  UJ8  15  
UJ8  C14  C14  C  0  1  Y  N  N  -2.870   -3.665   -4.732   2.737   0.738  -0.483  C14  UJ8  16  
UJ8  C16  C15  C  0  1  Y  N  N  -2.593   -1.290   -4.757   4.619   2.160  -0.085  C16  UJ8  17  
UJ8  C18  C16  C  0  1  Y  N  N  -4.800   -2.218   -4.579   4.544  -0.012   0.936  C18  UJ8  18  
UJ8  C19  C17  C  0  1  Y  N  N  -4.260   -3.497   -4.621   3.315  -0.247   0.336  C19  UJ8  19  
UJ8  N20  N2   N  0  1  Y  N  N  -4.796   -4.768   -4.571   2.429  -1.306   0.340  N20  UJ8  20  
UJ8  H28  H1   H  0  1  N  N  N  -4.028   -8.317   -9.133  -3.574   0.695  -1.776  H28  UJ8  21  
UJ8  H29  H2   H  0  1  N  N  N  -2.852   -7.584   -7.097  -1.521  -0.527  -2.372  H29  UJ8  22  
UJ8  H30  H3   H  0  1  N  N  N  -6.525   -7.712   -4.932  -0.893  -1.476   1.739  H30  UJ8  23  
UJ8  H32  H4   H  0  1  N  N  N  -2.897   -7.601   -4.624   0.148  -2.086  -1.776  H32  UJ8  24  
UJ8  H34  H5   H  0  1  N  N  N  -0.974   -2.659   -4.886   2.977   2.708  -1.315  H34  UJ8  25  
UJ8  H36  H6   H  0  1  N  N  N  -4.383   -0.127   -4.617   6.147   1.371   1.190  H36  UJ8  26  
UJ8  H24  H7   H  0  1  N  N  N  -6.076   -8.579  -10.311  -4.800   0.986   1.758  H24  UJ8  27  
UJ8  H23  H8   H  0  1  N  N  N  -5.822  -10.864   -9.357  -5.428   3.038   0.516  H23  UJ8  28  
UJ8  H22  H9   H  0  1  N  N  N  -7.397  -10.685   -8.512  -3.668   2.955   0.764  H22  UJ8  29  
UJ8  H21  H10  H  0  1  N  N  N  -7.340  -10.721  -10.307  -4.363   2.553  -0.825  H21  UJ8  30  
UJ8  H26  H11  H  0  1  N  N  N  -7.923   -7.120   -9.498  -5.685   0.453  -1.115  H26  UJ8  31  
UJ8  H25  H12  H  0  1  N  N  N  -8.562   -8.543  -10.389  -5.931  -0.642   0.267  H25  UJ8  32  
UJ8  H27  H13  H  0  1  N  N  N  -8.619   -8.507   -8.594  -6.750   0.938   0.227  H27  UJ8  33  
UJ8  H31  H14  H  0  1  N  N  N  -7.702   -8.432   -6.971  -2.947  -0.255   2.334  H31  UJ8  34  
UJ8  H33  H15  H  0  1  N  N  N  -4.192   -7.264   -2.708   0.291  -2.861   1.018  H33  UJ8  35  
UJ8  H35  H17  H  0  1  N  N  N  -1.951   -0.423   -4.808   5.136   3.095  -0.243  H35  UJ8  36  
UJ8  H37  H18  H  0  1  N  N  N  -5.868   -2.082   -4.493   4.993  -0.766   1.567  H37  UJ8  37  
UJ8  H38  H19  H  0  1  N  N  N  -5.765   -5.000   -4.487   2.539  -2.145   0.815  H38  UJ8  38  
#   #
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
UJ8  C3   C2   SING  N  N   1  
UJ8  C2   C1   SING  N  N   2  
UJ8  C2   C4   SING  N  N   3  
UJ8  C5   C4   DOUB  Y  N   4  
UJ8  C5   C6   SING  Y  N   5  
UJ8  C4   C9   SING  Y  N   6  
UJ8  C6   C7   DOUB  Y  N   7  
UJ8  C9   C8   DOUB  Y  N   8  
UJ8  C7   C8   SING  Y  N   9  
UJ8  C7   C10  SING  N  N  10  
UJ8  C15  C16  DOUB  Y  N  11  
UJ8  C15  C14  SING  Y  N  12  
UJ8  C16  C17  SING  Y  N  13  
UJ8  N13  C14  SING  Y  N  14  
UJ8  N13  C12  DOUB  Y  N  15  
UJ8  C14  C19  DOUB  Y  N  16  
UJ8  C12  C10  SING  N  N  17  
UJ8  C12  N20  SING  Y  N  18  
UJ8  C17  C18  DOUB  Y  N  19  
UJ8  C10  O11  SING  N  N  20  
UJ8  C19  C18  SING  Y  N  21  
UJ8  C19  N20  SING  Y  N  22  
UJ8  C5   H28  SING  N  N  23  
UJ8  C6   H29  SING  N  N  24  
UJ8  C8   H30  SING  N  N  25  
UJ8  C10  H32  SING  N  N  26  
UJ8  C15  H34  SING  N  N  27  
UJ8  C17  H36  SING  N  N  28  
UJ8  C2   H24  SING  N  N  29  
UJ8  C1   H23  SING  N  N  30  
UJ8  C1   H22  SING  N  N  31  
UJ8  C1   H21  SING  N  N  32  
UJ8  C3   H26  SING  N  N  33  
UJ8  C3   H25  SING  N  N  34  
UJ8  C3   H27  SING  N  N  35  
UJ8  C9   H31  SING  N  N  36  
UJ8  O11  H33  SING  N  N  37  
UJ8  C16  H35  SING  N  N  38  
UJ8  C18  H37  SING  N  N  39  
UJ8  N20  H38  SING  N  N  40  
#   #
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
UJ8  InChI             InChI                 1.03   "InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1"  
UJ8  InChIKey          InChI                 1.03   ALKXKMROLUPKRL-INIZCTEOSA-N  
UJ8  SMILES_CANONICAL  CACTVS                3.385  "CC(C)c1ccc(cc1)[C@H](O)c2[nH]c3ccccc3n2"  
UJ8  SMILES            CACTVS                3.385  "CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2"  
UJ8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)c1ccc(cc1)[C@@H](c2[nH]c3ccccc3n2)O"  
UJ8  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)c1ccc(cc1)C(c2[nH]c3ccccc3n2)O"  
#
_pdbx_chem_comp_identifier.comp_id          UJ8
_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       "(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UJ8  "Create component"  2021-02-23  PDBE  
UJ8  "Initial release"   2021-09-22  RCSB  
##
