data_UCE
#

_chem_comp.id                                   UCE
_chem_comp.name                                 "~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C34 H35 N5 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-02-10
_chem_comp.pdbx_modified_date                   2021-09-03
_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                       561.673
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UCE
_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       7NH4
_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
UCE  C10  C1   C  0  1  Y  N  N   3.299   2.725  10.511    1.972   1.809   1.367  C10  UCE   1  
UCE  C13  C2   C  0  1  Y  N  N   3.042   1.186  14.070    5.373   1.086  -0.058  C13  UCE   2  
UCE  C15  C3   C  0  1  Y  N  N   1.419  -0.114  15.159    7.067   2.456  -0.823  C15  UCE   3  
UCE  C17  C4   C  0  1  N  N  N   1.912  -1.447  17.298    9.410   1.655  -1.215  C17  UCE   4  
UCE  C20  C5   C  0  1  Y  N  N   4.010   0.830  15.043    6.243  -0.015  -0.006  C20  UCE   5  
UCE  C21  C6   C  0  1  Y  N  N   5.479   1.317  15.046    5.755  -1.341   0.444  C21  UCE   6  
UCE  C22  C7   C  0  1  Y  N  N   6.003   1.842  16.228    6.014  -2.478  -0.320  C22  UCE   7  
UCE  C24  C8   C  0  1  Y  N  N   8.132   2.196  15.158    4.843  -3.817   1.284  C24  UCE   8  
UCE  C26  C9   C  0  1  Y  N  N   6.292   1.220  13.912    5.040  -1.456   1.635  C26  UCE   9  
UCE  C28  C10  C  0  1  Y  N  N   4.260   4.267  12.107    1.963  -0.409   0.452  C28  UCE  10  
UCE  C02  C11  C  0  1  N  N  N  -0.597   6.287   5.960   -3.086  -1.763  -1.544  C02  UCE  11  
UCE  C04  C12  C  0  1  N  N  N   1.897   6.038   6.655   -3.152   0.739  -1.508  C04  UCE  12  
UCE  C05  C13  C  0  1  N  N  N   1.259   6.080   8.026   -1.682   0.632  -1.921  C05  UCE  13  
UCE  C06  C14  C  0  1  N  N  N   2.299   5.895   9.164   -0.872   0.049  -0.761  C06  UCE  14  
UCE  C08  C15  C  0  1  N  N  N   4.269   4.989   9.656   -0.133   0.463   1.507  C08  UCE  15  
UCE  C09  C16  C  0  1  Y  N  N   3.925   3.951  10.783    1.308   0.626   1.097  C09  UCE  16  
UCE  C11  C17  C  0  1  Y  N  N   3.007   1.828  11.557    3.291   1.964   0.994  C11  UCE  17  
UCE  C12  C18  C  0  1  Y  N  N   3.358   2.142  12.882    3.956   0.925   0.345  C12  UCE  18  
UCE  C16  C19  C  0  1  Y  N  N   2.328  -0.508  16.146    7.982   1.418  -0.798  C16  UCE  19  
UCE  C19  C20  C  0  1  Y  N  N   3.636  -0.023  16.083    7.575   0.160  -0.384  C19  UCE  20  
UCE  C23  C21  C  0  1  Y  N  N   7.322   2.286  16.289    5.557  -3.709   0.104  C23  UCE  21  
UCE  C25  C22  C  0  1  Y  N  N   7.616   1.666  13.973    4.589  -2.693   2.049  C25  UCE  22  
UCE  C27  C23  C  0  1  Y  N  N   3.970   3.374  13.144    3.282  -0.265   0.075  C27  UCE  23  
UCE  C29  C24  C  0  1  N  N  N   4.027   5.357   7.510   -2.404   0.996   0.860  C29  UCE  24  
UCE  C30  C25  C  0  1  N  N  N   3.283   6.431   6.801   -3.259   1.608  -0.252  C30  UCE  25  
UCE  C31  C26  C  0  1  Y  N  N   0.787   8.075   5.296   -4.881  -0.880  -0.580  C31  UCE  26  
UCE  C32  C27  C  0  1  Y  N  N   1.838   8.991   5.031   -5.881  -0.084  -0.042  C32  UCE  27  
UCE  C33  C28  C  0  1  Y  N  N   1.576  10.184   4.325   -6.987  -0.673   0.552  C33  UCE  28  
UCE  C35  C29  C  0  1  N  N  N   2.491  12.582   4.163   -8.315   1.302   0.512  C35  UCE  29  
UCE  C36  C30  C  0  1  N  N  N   3.663  13.536   3.838   -9.317   2.221   1.163  C36  UCE  30  
UCE  C37  C31  C  0  1  N  N  N   4.007  13.527   2.334   -9.493   3.474   0.303  C37  UCE  31  
UCE  C39  C32  C  0  1  Y  N  N   0.260  10.464   3.867   -7.093  -2.058   0.609  C39  UCE  32  
UCE  C40  C33  C  0  1  Y  N  N  -0.788   9.559   4.128   -6.100  -2.854   0.075  C40  UCE  33  
UCE  C41  C34  C  0  1  Y  N  N  -0.520   8.362   4.844   -4.996  -2.271  -0.529  C41  UCE  34  
UCE  N03  N1   N  0  1  N  N  N   0.757   6.772   6.008   -3.680  -0.598  -1.225  N03  UCE  35  
UCE  N07  N2   N  0  1  N  N  N   3.413   5.038   8.782   -1.006   0.916   0.416  N07  UCE  36  
UCE  N14  N3   N  0  1  Y  N  N   1.806   0.702  14.179    5.814   2.269  -0.462  N14  UCE  37  
UCE  N34  N4   N  0  1  N  N  N   2.672  11.132   4.040   -7.999   0.129   1.095  N34  UCE  38  
UCE  N42  N5   N  0  1  N  N  N  -1.403   7.249   5.251   -3.854  -2.791  -1.138  N42  UCE  39  
UCE  O01  O1   O  0  1  N  N  N  -0.981   5.269   6.424   -2.018  -1.871  -2.118  O01  UCE  40  
UCE  O18  O2   O  0  1  N  N  N   0.540  -1.735  17.181   10.181   2.043  -0.076  O18  UCE  41  
UCE  O38  O3   O  0  1  N  N  N   1.447  13.028   4.508   -7.793   1.618  -0.536  O38  UCE  42  
UCE  H1   H1   H  0  1  N  N  N   3.040   2.468   9.495    1.454   2.615   1.866  H1   UCE  43  
UCE  H2   H2   H  0  1  N  N  N   0.401  -0.472  15.191    7.385   3.436  -1.146  H2   UCE  44  
UCE  H3   H3   H  0  1  N  N  N   2.491  -2.380  17.240    9.822   0.738  -1.637  H3   UCE  45  
UCE  H4   H4   H  0  1  N  N  N   2.105  -0.955  18.263    9.443   2.447  -1.964  H4   UCE  46  
UCE  H5   H5   H  0  1  N  N  N   5.378   1.905  17.107    6.571  -2.395  -1.242  H5   UCE  47  
UCE  H6   H6   H  0  1  N  N  N   9.157   2.535  15.198    4.488  -4.783   1.611  H6   UCE  48  
UCE  H7   H7   H  0  1  N  N  N   5.900   0.804  12.996    4.841  -0.580   2.234  H7   UCE  49  
UCE  H8   H8   H  0  1  N  N  N   4.745   5.206  12.328    1.440  -1.330   0.244  H8   UCE  50  
UCE  H9   H9   H  0  1  N  N  N   1.866   4.996   6.305   -3.726   1.194  -2.316  H9   UCE  51  
UCE  H10  H10  H  0  1  N  N  N   0.762   7.053   8.155   -1.595  -0.020  -2.790  H10  UCE  52  
UCE  H11  H11  H  0  1  N  N  N   0.513   5.275   8.094   -1.301   1.623  -2.170  H11  UCE  53  
UCE  H12  H12  H  0  1  N  N  N   2.695   6.883   9.441   -1.245  -0.947  -0.523  H12  UCE  54  
UCE  H13  H13  H  0  1  N  N  N   1.793   5.447  10.032    0.178  -0.015  -1.047  H13  UCE  55  
UCE  H14  H14  H  0  1  N  N  N   5.226   4.704   9.195   -0.333  -0.587   1.720  H14  UCE  56  
UCE  H15  H15  H  0  1  N  N  N   4.364   5.985  10.112   -0.326   1.058   2.399  H15  UCE  57  
UCE  H16  H16  H  0  1  N  N  N   2.511   0.894  11.340    3.808   2.889   1.206  H16  UCE  58  
UCE  H17  H17  H  0  1  N  N  N   4.356  -0.307  16.836    8.271  -0.664  -0.356  H17  UCE  59  
UCE  H18  H18  H  0  1  N  N  N   7.715   2.698  17.207    5.757  -4.591  -0.488  H18  UCE  60  
UCE  H19  H19  H  0  1  N  N  N   8.244   1.600  13.097    4.035  -2.784   2.972  H19  UCE  61  
UCE  H20  H20  H  0  1  N  N  N   4.222   3.638  14.160    3.792  -1.074  -0.428  H20  UCE  62  
UCE  H21  H21  H  0  1  N  N  N   4.037   4.454   6.882   -2.467   1.620   1.751  H21  UCE  63  
UCE  H22  H22  H  0  1  N  N  N   5.060   5.693   7.686   -2.770  -0.004   1.091  H22  UCE  64  
UCE  H23  H23  H  0  1  N  N  N   3.726   6.590   5.807   -2.903   2.614  -0.474  H23  UCE  65  
UCE  H24  H24  H  0  1  N  N  N   3.341   7.363   7.382   -4.299   1.653   0.072  H24  UCE  66  
UCE  H25  H25  H  0  1  N  N  N   2.840   8.774   5.370   -5.799   0.992  -0.086  H25  UCE  67  
UCE  H26  H26  H  0  1  N  N  N   4.549  13.219   4.408  -10.274   1.707   1.257  H26  UCE  68  
UCE  H27  H27  H  0  1  N  N  N   3.383  14.558   4.133   -8.959   2.507   2.152  H27  UCE  69  
UCE  H28  H28  H  0  1  N  N  N   4.843  14.216   2.144   -8.536   3.988   0.209  H28  UCE  70  
UCE  H29  H29  H  0  1  N  N  N   4.294  12.510   2.030   -9.851   3.189  -0.686  H29  UCE  71  
UCE  H30  H30  H  0  1  N  N  N   3.129  13.848   1.755  -10.218   4.139   0.774  H30  UCE  72  
UCE  H31  H31  H  0  1  N  N  N   0.063  11.373   3.318   -7.953  -2.513   1.079  H31  UCE  73  
UCE  H32  H32  H  0  1  N  N  N  -1.789   9.774   3.786   -6.186  -3.929   0.122  H32  UCE  74  
UCE  H34  H34  H  0  1  N  N  N   3.562  10.775   3.755   -8.472  -0.160   1.891  H34  UCE  75  
UCE  H35  H35  H  0  1  N  N  N  -2.383   7.176   5.068   -3.650  -3.732  -1.252  H35  UCE  76  
UCE  H36  H36  H  0  1  N  N  N   0.276  -2.313  17.887   11.113   2.212  -0.271  H36  UCE  77  
#   #
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
UCE  C37  C36  SING  N  N   1  
UCE  C36  C35  SING  N  N   2  
UCE  C39  C40  DOUB  Y  N   3  
UCE  C39  C33  SING  Y  N   4  
UCE  N34  C35  SING  N  N   5  
UCE  N34  C33  SING  N  N   6  
UCE  C40  C41  SING  Y  N   7  
UCE  C35  O38  DOUB  N  N   8  
UCE  C33  C32  DOUB  Y  N   9  
UCE  C41  N42  SING  N  N  10  
UCE  C41  C31  DOUB  Y  N  11  
UCE  C32  C31  SING  Y  N  12  
UCE  N42  C02  SING  N  N  13  
UCE  C31  N03  SING  N  N  14  
UCE  C02  N03  SING  N  N  15  
UCE  C02  O01  DOUB  N  N  16  
UCE  N03  C04  SING  N  N  17  
UCE  C04  C30  SING  N  N  18  
UCE  C04  C05  SING  N  N  19  
UCE  C30  C29  SING  N  N  20  
UCE  C29  N07  SING  N  N  21  
UCE  C05  C06  SING  N  N  22  
UCE  N07  C06  SING  N  N  23  
UCE  N07  C08  SING  N  N  24  
UCE  C08  C09  SING  N  N  25  
UCE  C10  C09  DOUB  Y  N  26  
UCE  C10  C11  SING  Y  N  27  
UCE  C09  C28  SING  Y  N  28  
UCE  C11  C12  DOUB  Y  N  29  
UCE  C28  C27  DOUB  Y  N  30  
UCE  C12  C27  SING  Y  N  31  
UCE  C12  C13  SING  N  N  32  
UCE  C26  C25  DOUB  Y  N  33  
UCE  C26  C21  SING  Y  N  34  
UCE  C25  C24  SING  Y  N  35  
UCE  C13  N14  DOUB  Y  N  36  
UCE  C13  C20  SING  Y  N  37  
UCE  N14  C15  SING  Y  N  38  
UCE  C20  C21  SING  N  N  39  
UCE  C20  C19  DOUB  Y  N  40  
UCE  C21  C22  DOUB  Y  N  41  
UCE  C24  C23  DOUB  Y  N  42  
UCE  C15  C16  DOUB  Y  N  43  
UCE  C19  C16  SING  Y  N  44  
UCE  C16  C17  SING  N  N  45  
UCE  C22  C23  SING  Y  N  46  
UCE  O18  C17  SING  N  N  47  
UCE  C10  H1   SING  N  N  48  
UCE  C15  H2   SING  N  N  49  
UCE  C17  H3   SING  N  N  50  
UCE  C17  H4   SING  N  N  51  
UCE  C22  H5   SING  N  N  52  
UCE  C24  H6   SING  N  N  53  
UCE  C26  H7   SING  N  N  54  
UCE  C28  H8   SING  N  N  55  
UCE  C04  H9   SING  N  N  56  
UCE  C05  H10  SING  N  N  57  
UCE  C05  H11  SING  N  N  58  
UCE  C06  H12  SING  N  N  59  
UCE  C06  H13  SING  N  N  60  
UCE  C08  H14  SING  N  N  61  
UCE  C08  H15  SING  N  N  62  
UCE  C11  H16  SING  N  N  63  
UCE  C19  H17  SING  N  N  64  
UCE  C23  H18  SING  N  N  65  
UCE  C25  H19  SING  N  N  66  
UCE  C27  H20  SING  N  N  67  
UCE  C29  H21  SING  N  N  68  
UCE  C29  H22  SING  N  N  69  
UCE  C30  H23  SING  N  N  70  
UCE  C30  H24  SING  N  N  71  
UCE  C32  H25  SING  N  N  72  
UCE  C36  H26  SING  N  N  73  
UCE  C36  H27  SING  N  N  74  
UCE  C37  H28  SING  N  N  75  
UCE  C37  H29  SING  N  N  76  
UCE  C37  H30  SING  N  N  77  
UCE  C39  H31  SING  N  N  78  
UCE  C40  H32  SING  N  N  79  
UCE  N34  H34  SING  N  N  80  
UCE  N42  H35  SING  N  N  81  
UCE  O18  H36  SING  N  N  82  
#   #
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
UCE  InChI             InChI                 1.03   "InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)"  
UCE  InChIKey          InChI                 1.03   XYDKMXKWNYYJAT-UHFFFAOYSA-N  
UCE  SMILES_CANONICAL  CACTVS                3.385  "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1"  
UCE  SMILES            CACTVS                3.385  "CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1"  
UCE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)CO)c6ccccc6"  
UCE  SMILES            "OpenEye OEToolkits"  2.0.7  "CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)CO)c6ccccc6"  
#
_pdbx_chem_comp_identifier.comp_id          UCE
_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       "~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UCE  "Create component"  2021-02-10  PDBE  
UCE  "Initial release"   2021-09-08  RCSB  
##
