data_OZA
#

_chem_comp.id                                   OZA
_chem_comp.name                                 "(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H24 Br N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-22
_chem_comp.pdbx_modified_date                   2020-01-17
_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                       414.339
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OZA
_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       6PVJ
_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
OZA  C8   C1   C   0  1  N  N  S  34.151  45.534  24.090  -2.194  -0.749  -0.479  C8   OZA   1  
OZA  C4   C2   C   0  1  N  N  N  37.672  43.700  25.095  -5.871   0.600   0.399  C4   OZA   2  
OZA  C5   C3   C   0  1  N  N  N  35.222  45.522  22.992  -2.447  -0.624   1.028  C5   OZA   3  
OZA  C2   C4   C   0  1  N  N  N  37.168  44.022  22.733  -4.654  -0.611   2.162  C2   OZA   4  
OZA  N1   N1   N   0  1  N  N  N  36.496  45.050  23.542  -3.726   0.045   1.236  N1   OZA   5  
OZA  C6   C5   C   0  1  N  N  N  35.983  45.542  25.877  -3.740   1.172  -0.925  C6   OZA   6  
OZA  N    N2   N   0  1  N  N  N  34.025  44.114  24.442  -3.247  -1.631  -1.032  N    OZA   7  
OZA  C    C6   C   0  1  N  N  N  35.138  43.480  24.826  -4.509  -1.170  -0.734  C    OZA   8  
OZA  O    O1   O   0  1  N  N  N  35.179  42.287  25.084  -5.531  -1.769  -0.997  O    OZA   9  
OZA  C1   C7   C   0  1  N  N  S  36.340  44.428  24.873  -4.470   0.177  -0.040  C1   OZA  10  
OZA  C10  C8   C   0  1  Y  N  N  32.857  47.623  23.696   0.247  -0.350  -0.485  C10  OZA  11  
OZA  C11  C9   C   0  1  Y  N  N  33.775  48.339  24.409   0.021   0.974  -0.347  C11  OZA  12  
OZA  C12  C10  C   0  1  N  N  N  34.884  47.805  25.285  -1.344   1.607  -0.442  C12  OZA  13  
OZA  C13  C11  C   0  1  N  N  N  34.784  48.467  26.667  -1.253   2.899  -1.255  C13  OZA  14  
OZA  C14  C12  C   0  1  N  N  N  36.220  48.251  24.666  -1.860   1.922   0.963  C14  OZA  15  
OZA  C15  C13  C   0  1  Y  N  N  32.481  49.852  23.379   2.232   0.722  -0.093  C15  OZA  16  
OZA  C16  C14  C   0  1  Y  N  N  32.011  48.575  23.022   1.671  -0.560  -0.329  C16  OZA  17  
OZA  C17  C15  C   0  1  Y  N  N  30.914  48.482  22.172   2.472  -1.705  -0.374  C17  OZA  18  
OZA  C18  C16  C   0  1  Y  N  N  30.301  49.629  21.691   3.820  -1.529  -0.178  C18  OZA  19  
OZA  C19  C17  C   0  1  Y  N  N  30.795  50.874  22.059   4.372  -0.279   0.054  C19  OZA  20  
OZA  C20  C18  C   0  1  Y  N  N  31.881  51.015  22.904   3.603   0.872   0.103  C20  OZA  21  
OZA  C3   C19  C   0  1  N  N  N  38.131  43.321  23.690  -6.079  -0.238   1.691  C3   OZA  22  
OZA  C7   C20  C   0  1  N  N  S  34.708  46.255  25.384  -2.308   0.633  -1.135  C7   OZA  23  
OZA  C9   C21  C   0  1  N  N  N  32.788  46.127  23.699  -0.829  -1.369  -0.754  C9   OZA  24  
OZA  N2   N3   N   0  1  Y  N  N  33.561  49.687  24.228   1.206   1.623  -0.111  N2   OZA  25  
OZA  BR   BR1  BR  0  0  N  N  N  29.960  52.440  21.376   6.240  -0.141   0.314  BR   OZA  26  
OZA  H1   H1   H   0  1  N  N  N  37.527  42.802  25.714  -5.903   1.667   0.619  H1   OZA  27  
OZA  H2   H2   H   0  1  N  N  N  38.404  44.364  25.578  -6.610   0.339  -0.359  H2   OZA  28  
OZA  H3   H3   H   0  1  N  N  N  35.350  46.540  22.597  -2.477  -1.617   1.477  H3   OZA  29  
OZA  H4   H4   H   0  1  N  N  N  34.904  44.851  22.180  -1.650  -0.038   1.485  H4   OZA  30  
OZA  H5   H5   H   0  1  N  N  N  36.435  43.307  22.332  -4.518  -1.692   2.124  H5   OZA  31  
OZA  H6   H6   H   0  1  N  N  N  37.720  44.486  21.902  -4.489  -0.249   3.177  H6   OZA  32  
OZA  H8   H8   H   0  1  N  N  N  35.803  45.103  26.869  -4.249   1.258  -1.886  H8   OZA  33  
OZA  H9   H9   H   0  1  N  N  N  36.811  46.264  25.940  -3.704   2.146  -0.437  H9   OZA  34  
OZA  H10  H10  H   0  1  N  N  N  33.145  43.641  24.397  -3.069  -2.436  -1.543  H10  OZA  35  
OZA  H11  H11  H   0  1  N  N  N  35.587  48.086  27.315  -0.886   2.673  -2.257  H11  OZA  36  
OZA  H12  H12  H   0  1  N  N  N  34.885  49.557  26.559  -2.240   3.356  -1.324  H12  OZA  37  
OZA  H13  H13  H   0  1  N  N  N  33.808  48.232  27.116  -0.566   3.589  -0.765  H13  OZA  38  
OZA  H14  H14  H   0  1  N  N  N  37.052  47.878  25.281  -1.693   2.976   1.184  H14  OZA  39  
OZA  H15  H15  H   0  1  N  N  N  36.306  47.845  23.647  -2.927   1.705   1.016  H15  OZA  40  
OZA  H16  H16  H   0  1  N  N  N  36.257  49.350  24.627  -1.329   1.310   1.692  H16  OZA  41  
OZA  H17  H17  H   0  1  N  N  N  30.538  47.511  21.885   2.050  -2.683  -0.554  H17  OZA  42  
OZA  H18  H18  H   0  1  N  N  N  29.446  49.555  21.035   4.470  -2.391  -0.206  H18  OZA  43  
OZA  H19  H19  H   0  1  N  N  N  32.250  51.991  23.185   4.045   1.840   0.285  H19  OZA  44  
OZA  H20  H20  H   0  1  N  N  N  38.082  42.231  23.552  -6.585   0.357   2.451  H20  OZA  45  
OZA  H21  H21  H   0  1  N  N  N  39.161  43.666  23.518  -6.653  -1.138   1.470  H21  OZA  46  
OZA  H22  H22  H   0  1  N  N  N  33.949  46.090  26.163  -2.072   0.564  -2.197  H22  OZA  47  
OZA  H23  H23  H   0  1  N  N  N  32.028  45.800  24.424  -0.684  -2.231  -0.103  H23  OZA  48  
OZA  H24  H24  H   0  1  N  N  N  32.513  45.774  22.694  -0.777  -1.687  -1.795  H24  OZA  49  
OZA  H25  H25  H   0  1  N  N  N  34.097  50.424  24.641   1.301   2.579   0.023  H25  OZA  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
OZA  BR   C19  SING  N  N   1  
OZA  C18  C19  DOUB  Y  N   2  
OZA  C18  C17  SING  Y  N   3  
OZA  C19  C20  SING  Y  N   4  
OZA  C17  C16  DOUB  Y  N   5  
OZA  C2   N1   SING  N  N   6  
OZA  C2   C3   SING  N  N   7  
OZA  C20  C15  DOUB  Y  N   8  
OZA  C5   N1   SING  N  N   9  
OZA  C5   C8   SING  N  N  10  
OZA  C16  C15  SING  Y  N  11  
OZA  C16  C10  SING  Y  N  12  
OZA  C15  N2   SING  Y  N  13  
OZA  N1   C1   SING  N  N  14  
OZA  C3   C4   SING  N  N  15  
OZA  C10  C9   SING  N  N  16  
OZA  C10  C11  DOUB  Y  N  17  
OZA  C9   C8   SING  N  N  18  
OZA  C8   N    SING  N  N  19  
OZA  C8   C7   SING  N  N  20  
OZA  N2   C11  SING  Y  N  21  
OZA  C11  C12  SING  N  N  22  
OZA  N    C    SING  N  N  23  
OZA  C14  C12  SING  N  N  24  
OZA  C    C1   SING  N  N  25  
OZA  C    O    DOUB  N  N  26  
OZA  C1   C4   SING  N  N  27  
OZA  C1   C6   SING  N  N  28  
OZA  C12  C7   SING  N  N  29  
OZA  C12  C13  SING  N  N  30  
OZA  C7   C6   SING  N  N  31  
OZA  C4   H1   SING  N  N  32  
OZA  C4   H2   SING  N  N  33  
OZA  C5   H3   SING  N  N  34  
OZA  C5   H4   SING  N  N  35  
OZA  C2   H5   SING  N  N  36  
OZA  C2   H6   SING  N  N  37  
OZA  C6   H8   SING  N  N  38  
OZA  C6   H9   SING  N  N  39  
OZA  N    H10  SING  N  N  40  
OZA  C13  H11  SING  N  N  41  
OZA  C13  H12  SING  N  N  42  
OZA  C13  H13  SING  N  N  43  
OZA  C14  H14  SING  N  N  44  
OZA  C14  H15  SING  N  N  45  
OZA  C14  H16  SING  N  N  46  
OZA  C17  H17  SING  N  N  47  
OZA  C18  H18  SING  N  N  48  
OZA  C20  H19  SING  N  N  49  
OZA  C3   H20  SING  N  N  50  
OZA  C3   H21  SING  N  N  51  
OZA  C7   H22  SING  N  N  52  
OZA  C9   H23  SING  N  N  53  
OZA  C9   H24  SING  N  N  54  
OZA  N2   H25  SING  N  N  55  
#   #
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
OZA  SMILES            ACDLabs               12.01  "C314NC(C2(CCCN2C1)CC3C(c5c(C4)c6c(n5)cc(cc6)Br)(C)C)=O"  
OZA  InChI             InChI                 1.03   "InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1"  
OZA  InChIKey          InChI                 1.03   LMABZAWQQDGLLN-DQLDELGASA-N  
OZA  SMILES_CANONICAL  CACTVS                3.385  "CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Br)cc6[nH]c15)NC4=O"  
OZA  SMILES            CACTVS                3.385  "CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Br)cc6[nH]c15)NC4=O"  
OZA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1(c2c(c3ccc(cc3[nH]2)Br)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C"  
OZA  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1(c2c(c3ccc(cc3[nH]2)Br)CC45C1CC6(CCCN6C4)C(=O)N5)C"  
#
_pdbx_chem_comp_identifier.comp_id          OZA
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          ACDLabs
_pdbx_chem_comp_identifier.program_version  12.01
_pdbx_chem_comp_identifier.identifier       "(5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-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
OZA  "Create component"  2019-07-22  RCSB  
OZA  "Initial release"   2020-01-22  RCSB  
##
