data_B3O
#

_chem_comp.id                                   B3O
_chem_comp.name                                 "(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H25 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-01-10
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       335.439
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    B3O
_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       6IX8
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
B3O  C1   C1   C  0  1  N  N  R  -50.049  -11.456  28.406  -1.437  -1.222   1.762  C1   B3O   1  
B3O  C2   C2   C  0  1  N  N  N  -49.588  -11.772  29.781  -1.737  -0.043   2.639  C2   B3O   2  
B3O  C3   C3   C  0  1  N  N  N  -48.446  -12.419  29.838  -1.880   1.175   2.214  C3   B3O   3  
B3O  C4   C4   C  0  1  N  N  S  -47.423  -12.213  28.760  -1.742   1.557   0.774  C4   B3O   4  
B3O  C5   C5   C  0  1  N  N  N  -46.064  -12.517  29.392  -2.757   2.622   0.367  C5   B3O   5  
B3O  C6   C6   C  0  1  N  N  N  -44.903  -12.074  28.546  -2.505   3.010  -1.094  C6   B3O   6  
B3O  C7   C7   C  0  1  N  N  N  -45.084  -10.635  28.073  -2.642   1.782  -1.994  C7   B3O   7  
B3O  C8   C8   C  0  1  N  N  S  -46.404  -10.412  27.352  -1.645   0.701  -1.562  C8   B3O   8  
B3O  C9   C9   C  0  1  N  N  R  -47.541  -10.736  28.287  -1.930   0.322  -0.110  C9   B3O   9  
B3O  C10  C10  C  0  1  N  N  R  -48.981  -10.446  27.731  -0.967  -0.764   0.376  C10  B3O  10  
B3O  C11  C11  C  0  1  N  N  N  -49.090  -10.836  26.250   0.419  -0.193   0.484  C11  B3O  11  
B3O  C12  C12  C  0  1  N  N  N  -50.013  -10.060  25.437   1.496  -0.734  -0.247  C12  B3O  12  
B3O  C13  C13  C  0  1  N  N  N  -50.557   -8.883  25.899   1.311  -1.797  -1.075  C13  B3O  13  
B3O  C14  C14  C  0  1  N  N  N  -49.384   -8.992  28.036  -0.999  -1.926  -0.572  C14  B3O  14  
B3O  C15  C15  C  0  1  Y  N  N  -50.251  -10.514  24.030   2.847  -0.137  -0.112  C15  B3O  15  
B3O  C16  C16  C  0  1  Y  N  N  -49.178  -10.774  23.170   3.450   0.484  -1.204  C16  B3O  16  
B3O  C17  C17  C  0  1  Y  N  N  -49.446  -11.182  21.856   4.707   1.038  -1.072  C17  B3O  17  
B3O  C18  C18  C  0  1  Y  N  N  -50.766  -11.299  21.464   5.369   0.977   0.141  C18  B3O  18  
B3O  C19  C19  C  0  1  Y  N  N  -51.837  -11.042  22.304   4.775   0.361   1.228  C19  B3O  19  
B3O  C20  C20  C  0  1  Y  N  N  -51.597  -10.646  23.632   3.516  -0.191   1.110  C20  B3O  20  
B3O  C21  C21  C  0  1  N  N  N  -51.536  -11.103  28.418  -2.700  -2.071   1.611  C21  B3O  21  
B3O  C22  C22  C  0  1  N  N  N  -46.434   -8.974  26.975  -1.806  -0.531  -2.455  C22  B3O  22  
B3O  N1   N1   N  0  1  N  N  N  -50.301   -8.409  27.171   0.083  -2.368  -1.221  N1   B3O  23  
B3O  O1   O1   O  0  1  N  N  N  -48.389  -11.729  25.760   0.614   0.757   1.215  O1   B3O  24  
B3O  O2   O2   O  0  1  N  N  N  -48.913   -8.360  28.979  -2.055  -2.492  -0.758  O2   B3O  25  
B3O  H1   H1   H  0  1  N  N  N  -49.965  -12.388  27.828  -0.654  -1.822   2.225  H1   B3O  26  
B3O  H2   H2   H  0  1  N  N  N  -50.146  -11.493  30.663  -1.842  -0.220   3.699  H2   B3O  27  
B3O  H4   H4   H  0  1  N  N  N  -48.245  -13.095  30.656  -2.109   1.949   2.933  H4   B3O  28  
B3O  H6   H6   H  0  1  N  N  N  -47.609  -12.892  27.915  -0.738   1.945   0.607  H6   B3O  29  
B3O  H7   H7   H  0  1  N  N  N  -45.987  -13.603  29.549  -3.766   2.225   0.471  H7   B3O  30  
B3O  H8   H8   H  0  1  N  N  N  -46.007  -12.001  30.362  -2.642   3.499   1.005  H8   B3O  31  
B3O  H9   H9   H  0  1  N  N  N  -44.826  -12.733  27.669  -3.232   3.764  -1.398  H9   B3O  32  
B3O  H10  H10  H  0  1  N  N  N  -43.979  -12.143  29.139  -1.499   3.418  -1.192  H10  B3O  33  
B3O  H11  H11  H  0  1  N  N  N  -44.262  -10.385  27.386  -3.656   1.390  -1.918  H11  B3O  34  
B3O  H12  H12  H  0  1  N  N  N  -45.045   -9.970  28.948  -2.440   2.066  -3.026  H12  B3O  35  
B3O  H13  H13  H  0  1  N  N  N  -46.456  -11.047  26.455  -0.629   1.086  -1.646  H13  B3O  36  
B3O  H14  H14  H  0  1  N  N  N  -47.418  -10.107  29.181  -2.956  -0.035  -0.023  H14  B3O  37  
B3O  H16  H16  H  0  1  N  N  N  -51.203   -8.313  25.248   2.151  -2.194  -1.625  H16  B3O  38  
B3O  H17  H17  H  0  1  N  N  N  -48.160  -10.662  23.513   2.934   0.532  -2.152  H17  B3O  39  
B3O  H18  H18  H  0  1  N  N  N  -48.642  -11.399  21.168   5.176   1.519  -1.918  H18  B3O  40  
B3O  H19  H19  H  0  1  N  N  N  -50.973  -11.607  20.450   6.353   1.411   0.239  H19  B3O  41  
B3O  H20  H20  H  0  1  N  N  N  -52.849  -11.145  21.942   5.297   0.317   2.173  H20  B3O  42  
B3O  H21  H21  H  0  1  N  N  N  -52.409  -10.451  24.317   3.054  -0.671   1.959  H21  B3O  43  
B3O  H22  H22  H  0  1  N  N  N  -52.100  -11.905  28.916  -3.433  -1.530   1.013  H22  B3O  44  
B3O  H23  H23  H  0  1  N  N  N  -51.684  -10.159  28.962  -2.449  -3.010   1.116  H23  B3O  45  
B3O  H24  H24  H  0  1  N  N  N  -51.894  -10.991  27.384  -3.118  -2.280   2.596  H24  B3O  46  
B3O  H25  H25  H  0  1  N  N  N  -47.373   -8.753  26.446  -1.977  -0.214  -3.484  H25  B3O  47  
B3O  H26  H26  H  0  1  N  N  N  -46.370   -8.356  27.883  -0.901  -1.136  -2.406  H26  B3O  48  
B3O  H27  H27  H  0  1  N  N  N  -45.581   -8.750  26.317  -2.656  -1.121  -2.110  H27  B3O  49  
B3O  H15  H15  H  0  1  N  N  N  -50.803   -7.603  27.486  -0.010  -3.125  -1.821  H15  B3O  50  
#   #
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
B3O  C18  C17  DOUB  Y  N   1  
B3O  C18  C19  SING  Y  N   2  
B3O  C17  C16  SING  Y  N   3  
B3O  C19  C20  DOUB  Y  N   4  
B3O  C16  C15  DOUB  Y  N   5  
B3O  C20  C15  SING  Y  N   6  
B3O  C15  C12  SING  N  N   7  
B3O  C12  C13  DOUB  N  N   8  
B3O  C12  C11  SING  N  N   9  
B3O  O1   C11  DOUB  N  N  10  
B3O  C13  N1   SING  N  N  11  
B3O  C11  C10  SING  N  N  12  
B3O  C22  C8   SING  N  N  13  
B3O  N1   C14  SING  N  N  14  
B3O  C8   C7   SING  N  N  15  
B3O  C8   C9   SING  N  N  16  
B3O  C10  C14  SING  N  N  17  
B3O  C10  C9   SING  N  N  18  
B3O  C10  C1   SING  N  N  19  
B3O  C14  O2   DOUB  N  N  20  
B3O  C7   C6   SING  N  N  21  
B3O  C9   C4   SING  N  N  22  
B3O  C1   C21  SING  N  N  23  
B3O  C1   C2   SING  N  N  24  
B3O  C6   C5   SING  N  N  25  
B3O  C4   C5   SING  N  N  26  
B3O  C4   C3   SING  N  N  27  
B3O  C2   C3   DOUB  N  N  28  
B3O  C1   H1   SING  N  N  29  
B3O  C2   H2   SING  N  N  30  
B3O  C3   H4   SING  N  N  31  
B3O  C4   H6   SING  N  N  32  
B3O  C5   H7   SING  N  N  33  
B3O  C5   H8   SING  N  N  34  
B3O  C6   H9   SING  N  N  35  
B3O  C6   H10  SING  N  N  36  
B3O  C7   H11  SING  N  N  37  
B3O  C7   H12  SING  N  N  38  
B3O  C8   H13  SING  N  N  39  
B3O  C9   H14  SING  N  N  40  
B3O  C13  H16  SING  N  N  41  
B3O  C16  H17  SING  N  N  42  
B3O  C17  H18  SING  N  N  43  
B3O  C18  H19  SING  N  N  44  
B3O  C19  H20  SING  N  N  45  
B3O  C20  H21  SING  N  N  46  
B3O  C21  H22  SING  N  N  47  
B3O  C21  H23  SING  N  N  48  
B3O  C21  H24  SING  N  N  49  
B3O  C22  H25  SING  N  N  50  
B3O  C22  H26  SING  N  N  51  
B3O  C22  H27  SING  N  N  52  
B3O  N1   H15  SING  N  N  53  
#   #
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
B3O  SMILES            ACDLabs               12.01  "C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C"  
B3O  InChI             InChI                 1.03   "InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1"  
B3O  InChIKey          InChI                 1.03   BELTVPCRHYWOEN-HPLJPIIASA-N  
B3O  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4"  
B3O  SMILES            CACTVS                3.385  "C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4"  
B3O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4"  
B3O  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4"  
#   #
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
B3O  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione"  
B3O  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(3~{R},4'~{S},4'~{a}~{R},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B3O  "Create component"  2019-01-10  PDBJ  
B3O  "Initial release"   2019-07-17  RCSB  
##
