data_VUJ
#

_chem_comp.id                                   VUJ
_chem_comp.name                                 "5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H29 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-16
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       363.496
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VUJ
_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       7K4E
_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
VUJ  C10  C1   C  0  1  N  N  N  100.373  131.429  101.489  -1.173  -1.582  -1.289  C10  VUJ   1  
VUJ  C13  C2   C  0  1  N  N  N  100.532  130.736  107.791   2.512   1.256   0.894  C13  VUJ   2  
VUJ  C15  C3   C  0  1  Y  N  N  100.330  128.572  109.051   4.622   0.169   0.179  C15  VUJ   3  
VUJ  C17  C4   C  0  1  Y  N  N   99.236  128.540  111.255   5.098  -2.162   0.449  C17  VUJ   4  
VUJ  C20  C5   C  0  1  N  N  N  100.986  125.181  110.785   8.270  -0.212   1.074  C20  VUJ   5  
VUJ  C21  C6   C  0  1  Y  N  N  100.814  127.166  109.340   5.938   0.472   0.473  C21  VUJ   6  
VUJ  C22  C7   C  0  1  N  N  N   99.804  128.610  106.636   3.095   1.074  -1.515  C22  VUJ   7  
VUJ  C01  C8   C  0  1  N  N  N  102.497  137.224  100.338  -6.897  -0.004   0.972  C01  VUJ   8  
VUJ  N01  N1   N  0  1  N  N  N  103.528  136.292  100.207  -5.945   0.948   1.000  N01  VUJ   9  
VUJ  O01  O1   O  0  1  N  N  N  102.781  138.591  100.297  -7.925   0.141   1.615  O01  VUJ  10  
VUJ  C02  C9   C  0  1  N  N  N  101.102  136.759  100.520  -6.710  -1.163   0.200  C02  VUJ  11  
VUJ  N02  N2   N  0  1  N  N  N  101.108  132.542  101.647  -2.338  -1.219  -0.471  N02  VUJ  12  
VUJ  C03  C10  C  0  1  N  N  N  100.816  135.389  100.560  -5.558  -1.309  -0.517  C03  VUJ  13  
VUJ  N03  N3   N  0  1  N  N  N  100.396  131.489  104.045  -0.012   0.423  -0.496  N03  VUJ  14  
VUJ  C04  C11  C  0  1  N  N  N  103.229  134.880  100.245  -4.799   0.805   0.287  C04  VUJ  15  
VUJ  C05  C12  C  0  1  N  N  N  101.876  134.424  100.431  -4.588  -0.299  -0.467  C05  VUJ  16  
VUJ  C06  C13  C  0  1  N  N  N  101.555  132.929  100.470  -3.309  -0.441  -1.253  C06  VUJ  17  
VUJ  C07  C14  C  0  1  N  N  N  102.119  132.372  102.460  -1.925  -0.485   0.734  C07  VUJ  18  
VUJ  C08  C15  C  0  1  N  N  N  101.654  132.187  103.891  -1.178   0.786   0.323  C08  VUJ  19  
VUJ  C09  C16  C  0  1  N  N  N   99.922  130.762  102.845  -0.426  -0.310  -1.700  C09  VUJ  20  
VUJ  C11  C17  C  0  1  N  N  S  100.590  130.637  105.234   0.775   1.612  -0.848  C11  VUJ  21  
VUJ  C12  C18  C  0  1  N  N  N  100.266  131.479  106.468   1.404   2.202   0.416  C12  VUJ  22  
VUJ  C14  C19  C  0  1  N  N  R  100.703  129.222  107.710   3.646   1.274  -0.134  C14  VUJ  23  
VUJ  C16  C20  C  0  1  Y  N  N   99.599  129.206  109.929   4.202  -1.148   0.168  C16  VUJ  24  
VUJ  C18  C21  C  0  1  Y  N  N   99.658  127.325  111.506   6.415  -1.859   0.743  C18  VUJ  25  
VUJ  C19  C22  C  0  1  Y  N  N  100.500  126.591  110.486   6.835  -0.542   0.754  C19  VUJ  26  
VUJ  C23  C23  C  0  1  N  N  N   99.743  129.374  105.303   1.848   1.227  -1.828  C23  VUJ  27  
VUJ  H1   H1   H  0  1  N  N  N   99.472  131.688  100.914  -0.508  -2.223  -0.711  H1   VUJ  28  
VUJ  H2   H2   H  0  1  N  N  N  100.970  130.697  100.925  -1.506  -2.112  -2.181  H2   VUJ  29  
VUJ  H3   H3   H  0  1  N  N  N  101.453  131.152  108.226   2.888   1.590   1.861  H3   VUJ  30  
VUJ  H4   H4   H  0  1  N  N  N   99.685  130.939  108.462   2.117   0.244   0.985  H4   VUJ  31  
VUJ  H5   H5   H  0  1  N  N  N   98.635  129.067  111.981   4.770  -3.191   0.440  H5   VUJ  32  
VUJ  H6   H6   H  0  1  N  N  N  101.963  125.228  111.288   8.379  -0.065   2.148  H6   VUJ  33  
VUJ  H7   H7   H  0  1  N  N  N  100.261  124.675  111.440   8.912  -1.032   0.752  H7   VUJ  34  
VUJ  H8   H8   H  0  1  N  N  N  101.085  124.620  109.844   8.558   0.701   0.552  H8   VUJ  35  
VUJ  H9   H9   H  0  1  N  N  N  101.412  126.637  108.613   6.266   1.501   0.482  H9   VUJ  36  
VUJ  H10  H10  H  0  1  N  N  N   99.247  127.700  106.803   3.782   0.785  -2.297  H10  VUJ  37  
VUJ  H11  H11  H  0  1  N  N  N  104.471  136.602  100.087  -6.081   1.745   1.536  H11  VUJ  38  
VUJ  H12  H12  H  0  1  N  N  N  100.303  137.479  100.622  -7.469  -1.931   0.174  H12  VUJ  39  
VUJ  H14  H14  H  0  1  N  N  N   99.797  135.055  100.688  -5.397  -2.192  -1.117  H14  VUJ  40  
VUJ  H16  H16  H  0  1  N  N  N  104.026  134.160  100.133  -4.048   1.580   0.322  H16  VUJ  41  
VUJ  H17  H17  H  0  1  N  N  N  100.788  132.713   99.712  -2.899   0.547  -1.462  H17  VUJ  42  
VUJ  H18  H18  H  0  1  N  N  N  102.470  132.365  100.237  -3.515  -0.956  -2.191  H18  VUJ  43  
VUJ  H19  H19  H  0  1  N  N  N  102.682  131.480  102.149  -2.806  -0.217   1.317  H19  VUJ  44  
VUJ  H20  H20  H  0  1  N  N  N  102.773  133.255  102.408  -1.268  -1.115   1.335  H20  VUJ  45  
VUJ  H21  H21  H  0  1  N  N  N  102.427  131.618  104.429  -0.845   1.316   1.215  H21  VUJ  46  
VUJ  H22  H22  H  0  1  N  N  N  101.548  133.183  104.346  -1.842   1.427  -0.255  H22  VUJ  47  
VUJ  H23  H23  H  0  1  N  N  N   98.823  130.729  102.869   0.455  -0.579  -2.283  H23  VUJ  48  
VUJ  H24  H24  H  0  1  N  N  N  100.320  129.737  102.879  -1.082   0.319  -2.302  H24  VUJ  49  
VUJ  H25  H25  H  0  1  N  N  N  101.649  130.343  105.290   0.121   2.357  -1.302  H25  VUJ  50  
VUJ  H26  H26  H  0  1  N  N  N  100.886  132.387  106.445   0.645   2.298   1.193  H26  VUJ  51  
VUJ  H27  H27  H  0  1  N  N  N   99.203  131.760  106.431   1.828   3.181   0.192  H27  VUJ  52  
VUJ  H28  H28  H  0  1  N  N  N  101.753  128.989  107.478   4.162   2.233  -0.086  H28  VUJ  53  
VUJ  H29  H29  H  0  1  N  N  N   99.250  130.206  109.716   3.173  -1.385  -0.061  H29  VUJ  54  
VUJ  H30  H30  H  0  1  N  N  N   99.405  126.848  112.441   7.115  -2.651   0.963  H30  VUJ  55  
VUJ  H31  H31  H  0  1  N  N  N   99.140  129.038  104.472   1.561   1.069  -2.857  H31  VUJ  56  
#   #
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
VUJ  N01  C04  SING  N  N   1  
VUJ  N01  C01  SING  N  N   2  
VUJ  C04  C05  DOUB  N  N   3  
VUJ  O01  C01  DOUB  N  N   4  
VUJ  C01  C02  SING  N  N   5  
VUJ  C05  C06  SING  N  N   6  
VUJ  C05  C03  SING  N  N   7  
VUJ  C06  N02  SING  N  N   8  
VUJ  C02  C03  DOUB  N  N   9  
VUJ  C10  N02  SING  N  N  10  
VUJ  C10  C09  SING  N  N  11  
VUJ  N02  C07  SING  N  N  12  
VUJ  C07  C08  SING  N  N  13  
VUJ  C09  N03  SING  N  N  14  
VUJ  C08  N03  SING  N  N  15  
VUJ  N03  C11  SING  N  N  16  
VUJ  C11  C23  SING  N  N  17  
VUJ  C11  C12  SING  N  N  18  
VUJ  C23  C22  DOUB  N  N  19  
VUJ  C12  C13  SING  N  N  20  
VUJ  C22  C14  SING  N  N  21  
VUJ  C14  C13  SING  N  N  22  
VUJ  C14  C15  SING  N  N  23  
VUJ  C15  C21  DOUB  Y  N  24  
VUJ  C15  C16  SING  Y  N  25  
VUJ  C21  C19  SING  Y  N  26  
VUJ  C16  C17  DOUB  Y  N  27  
VUJ  C19  C20  SING  N  N  28  
VUJ  C19  C18  DOUB  Y  N  29  
VUJ  C17  C18  SING  Y  N  30  
VUJ  C10  H1   SING  N  N  31  
VUJ  C10  H2   SING  N  N  32  
VUJ  C13  H3   SING  N  N  33  
VUJ  C13  H4   SING  N  N  34  
VUJ  C17  H5   SING  N  N  35  
VUJ  C20  H6   SING  N  N  36  
VUJ  C20  H7   SING  N  N  37  
VUJ  C20  H8   SING  N  N  38  
VUJ  C21  H9   SING  N  N  39  
VUJ  C22  H10  SING  N  N  40  
VUJ  N01  H11  SING  N  N  41  
VUJ  C02  H12  SING  N  N  42  
VUJ  C03  H14  SING  N  N  43  
VUJ  C04  H16  SING  N  N  44  
VUJ  C06  H17  SING  N  N  45  
VUJ  C06  H18  SING  N  N  46  
VUJ  C07  H19  SING  N  N  47  
VUJ  C07  H20  SING  N  N  48  
VUJ  C08  H21  SING  N  N  49  
VUJ  C08  H22  SING  N  N  50  
VUJ  C09  H23  SING  N  N  51  
VUJ  C09  H24  SING  N  N  52  
VUJ  C11  H25  SING  N  N  53  
VUJ  C12  H26  SING  N  N  54  
VUJ  C12  H27  SING  N  N  55  
VUJ  C14  H28  SING  N  N  56  
VUJ  C16  H29  SING  N  N  57  
VUJ  C18  H30  SING  N  N  58  
VUJ  C23  H31  SING  N  N  59  
#   #
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
VUJ  SMILES            ACDLabs               12.01  "C3N(CCN(C1C=CC(CC1)c2cc(C)ccc2)C3)CC=4C=CC(NC=4)=O"  
VUJ  InChI             InChI                 1.03   "InChI=1S/C23H29N3O/c1-18-3-2-4-21(15-18)20-6-8-22(9-7-20)26-13-11-25(12-14-26)17-19-5-10-23(27)24-16-19/h2-6,8,10,15-16,20,22H,7,9,11-14,17H2,1H3,(H,24,27)/t20-,22+/m0/s1"  
VUJ  InChIKey          InChI                 1.03   FHCQTFCSGMYNPX-RBBKRZOGSA-N  
VUJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4"  
VUJ  SMILES            CACTVS                3.385  "Cc1cccc(c1)[CH]2CC[CH](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4"  
VUJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)[C@@H]2CC[C@@H](C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4"  
VUJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cccc(c1)C2CCC(C=C2)N3CCN(CC3)CC4=CNC(=O)C=C4"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
VUJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-({4-[(1R,4S)-3'-methyl[1,2,3,4-tetrahydro[1,1'-biphenyl]]-4-yl]piperazin-1-yl}methyl)pyridin-2(1H)-one"  
VUJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[[4-[(1~{S},4~{R})-4-(3-methylphenyl)cyclohex-2-en-1-yl]piperazin-1-yl]methyl]-1~{H}-pyridin-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VUJ  "Create component"  2020-09-16  RCSB  
VUJ  "Initial release"   2020-12-09  RCSB  
##
