data_Q51
#

_chem_comp.id                                   Q51
_chem_comp.name                                 "(4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H39 Cl N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-23
_chem_comp.pdbx_modified_date                   2019-11-29
_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                       599.180
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q51
_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       6UDV
_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
Q51  C14  C1   C   0  1  N  N  N   9.211  1.397   96.931   3.592  -0.355  -2.043  C14  Q51   1  
Q51  C13  C2   C   0  1  N  N  N  10.666  1.391   97.408   4.007  -1.748  -1.557  C13  Q51   2  
Q51  C12  C3   C   0  1  N  N  N  11.531  2.164   96.423   5.449  -1.701  -1.070  C12  Q51   3  
Q51  C11  C4   C   0  1  Y  N  N  10.938  3.533   96.143   5.747  -0.460  -0.275  C11  Q51   4  
Q51  C18  C5   C   0  1  Y  N  N  11.778  4.512   95.637   6.992  -0.378   0.340  C18  Q51   5  
Q51  C17  C6   C   0  1  Y  N  N  11.316  5.787   95.366   7.339   0.745   1.063  C17  Q51   6  
Q51  CL1  CL1  CL  0  0  N  N  N  12.415  6.941   94.729   8.904   0.850   1.806  CL1  Q51   7  
Q51  C16  C7   C   0  1  Y  N  N   9.986  6.099   95.590   6.440   1.788   1.195  C16  Q51   8  
Q51  C15  C8   C   0  1  Y  N  N   9.145  5.130   96.089   5.196   1.699   0.604  C15  Q51   9  
Q51  C10  C9   C   0  1  Y  N  N   9.587  3.853   96.369   4.854   0.582  -0.145  C10  Q51  10  
Q51  C8   C10  C   0  1  N  N  S   8.592  2.820   96.927   3.504   0.562  -0.816  C8   Q51  11  
Q51  C7   C11  C   0  1  N  N  N   8.156  3.208   98.357   2.459  -0.025   0.144  C7   Q51  12  
Q51  C9   C12  C   0  1  N  N  N   7.324  2.766   96.063   3.101   1.970  -1.234  C9   Q51  13  
Q51  O1   O1   O   0  1  N  N  N   6.377  3.787   96.450   1.904   1.984  -2.010  O1   Q51  14  
Q51  C2   C13  C   0  1  Y  N  N   5.474  3.397   97.409   0.722   1.976  -1.338  C2   Q51  15  
Q51  C3   C14  C   0  1  Y  N  N   4.154  3.778   97.146  -0.144   3.053  -1.384  C3   Q51  16  
Q51  C4   C15  C   0  1  Y  N  N   3.136  3.422   98.016  -1.365   3.012  -0.743  C4   Q51  17  
Q51  C5   C16  C   0  1  Y  N  N   3.408  2.668   99.145  -1.744   1.868  -0.040  C5   Q51  18  
Q51  C6   C17  C   0  1  Y  N  N   4.737  2.295   99.401  -0.840   0.795   0.065  C6   Q51  19  
Q51  C1   C18  C   0  1  Y  N  N   5.793  2.663   98.557   0.378   0.834  -0.595  C1   Q51  20  
Q51  N1   N1   N   0  1  N  N  R   7.092  2.298   98.816   1.235  -0.239  -0.580  N1   Q51  21  
Q51  C20  C19  C   0  1  N  N  N   7.418  1.539  100.077   0.857  -1.529  -1.057  C20  Q51  22  
Q51  C21  C20  C   0  1  N  N  R   7.309  2.356  101.390   0.350  -2.471   0.028  C21  Q51  23  
Q51  C24  C21  C   0  1  N  N  N   8.507  3.250  101.739   1.331  -3.596   0.360  C24  Q51  24  
Q51  C23  C22  C   0  1  N  N  N   8.390  2.740  103.193   0.397  -4.597  -0.315  C23  Q51  25  
Q51  C22  C23  C   0  1  N  N  R   7.697  1.499  102.614  -0.653  -3.502  -0.506  C22  Q51  26  
Q51  C25  C24  C   0  1  N  N  S   6.499  0.940  103.420  -1.884  -3.670   0.379  C25  Q51  27  
Q51  O3   O2   O   0  1  N  N  N   7.005  0.357  104.634  -1.695  -2.954   1.601  O3   Q51  28  
Q51  C26  C25  C   0  1  N  N  N   5.389  1.971  103.700  -3.093  -3.126  -0.342  C26  Q51  29  
Q51  C27  C26  C   0  1  N  N  N   5.134  2.552  104.932  -4.085  -2.625   0.345  C27  Q51  30  
Q51  C30  C27  C   0  1  N  N  N   4.007  3.587  105.131  -5.298  -2.071  -0.364  C30  Q51  31  
Q51  C29  C28  C   0  1  N  N  S   2.932  3.572  104.032  -5.841  -0.883   0.436  C29  Q51  32  
Q51  C31  C29  C   0  1  N  N  N   2.026  4.820  104.121  -7.241  -1.217   0.955  C31  Q51  33  
Q51  C28  C30  C   0  1  N  N  R   2.127  2.267  104.059  -5.913   0.352  -0.462  C28  Q51  34  
Q51  C32  C31  C   0  1  N  N  N   1.117  2.233  105.191  -7.289   0.420  -1.126  C32  Q51  35  
Q51  S1   S1   S   0  1  N  N  N   1.334  1.975  102.438  -5.648   1.847   0.537  S1   Q51  36  
Q51  O4   O3   O   0  1  N  N  N   0.790  0.591  102.364  -6.559   2.870   0.159  O4   Q51  37  
Q51  O5   O4   O   0  1  N  N  N   0.281  2.984  102.042  -5.448   1.508   1.902  O5   Q51  38  
Q51  N2   N2   N   0  1  N  N  N   2.516  2.236  101.349  -4.157   2.403   0.019  N2   Q51  39  
Q51  C19  C32  C   0  1  N  N  N   2.238  2.307  100.058  -3.091   1.693   0.512  C19  Q51  40  
Q51  O2   O5   O   0  1  N  N  N   1.130  2.042   99.564  -3.267   0.905   1.421  O2   Q51  41  
Q51  H1   H1   H   0  1  N  N  N   8.618  0.756   97.600   4.338   0.030  -2.738  H1   Q51  42  
Q51  H2   H2   H   0  1  N  N  N   9.173  0.993   95.908   2.622  -0.411  -2.536  H2   Q51  43  
Q51  H3   H3   H   0  1  N  N  N  11.025  0.353   97.474   3.356  -2.058  -0.739  H3   Q51  44  
Q51  H4   H4   H   0  1  N  N  N  10.728  1.864   98.399   3.924  -2.460  -2.378  H4   Q51  45  
Q51  H5   H5   H   0  1  N  N  N  11.597  1.600   95.481   5.639  -2.574  -0.446  H5   Q51  46  
Q51  H6   H6   H   0  1  N  N  N  12.538  2.287   96.847   6.114  -1.734  -1.934  H6   Q51  47  
Q51  H7   H7   H   0  1  N  N  N  12.815  4.274   95.450   7.691  -1.197   0.251  H7   Q51  48  
Q51  H8   H8   H   0  1  N  N  N   9.613  7.090   95.376   6.710   2.668   1.760  H8   Q51  49  
Q51  H9   H9   H   0  1  N  N  N   8.109  5.376   96.267   4.485   2.503   0.724  H9   Q51  50  
Q51  H10  H10  H   0  1  N  N  N   9.019  3.133   99.035   2.819  -0.974   0.541  H10  Q51  51  
Q51  H11  H11  H   0  1  N  N  N   7.778  4.241   98.356   2.282   0.673   0.963  H11  Q51  52  
Q51  H12  H12  H   0  1  N  N  N   6.853  1.779   96.180   2.949   2.575  -0.340  H12  Q51  53  
Q51  H13  H13  H   0  1  N  N  N   7.602  2.917   95.010   3.908   2.409  -1.821  H13  Q51  54  
Q51  H14  H14  H   0  1  N  N  N   3.927  4.353   96.260   0.140   3.941  -1.930  H14  Q51  55  
Q51  H15  H15  H   0  1  N  N  N   2.123  3.735   97.812  -2.027   3.864  -0.786  H15  Q51  56  
Q51  H16  H16  H   0  1  N  N  N   4.953  1.704  100.279  -1.098  -0.065   0.664  H16  Q51  57  
Q51  H17  H17  H   0  1  N  N  N   6.726  0.687  100.149   0.073  -1.406  -1.804  H17  Q51  58  
Q51  H18  H18  H   0  1  N  N  N   8.450  1.168   99.993   1.721  -1.987  -1.539  H18  Q51  59  
Q51  H19  H19  H   0  1  N  N  N   6.339  2.862  101.505  -0.008  -1.929   0.899  H19  Q51  60  
Q51  H20  H20  H   0  1  N  N  N   9.444  2.977  101.233   2.290  -3.493  -0.148  H20  Q51  61  
Q51  H21  H21  H   0  1  N  N  N   8.325  4.328  101.616   1.441  -3.766   1.431  H21  Q51  62  
Q51  H22  H22  H   0  1  N  N  N   9.351  2.542  103.691   0.790  -4.981  -1.256  H22  Q51  63  
Q51  H23  H23  H   0  1  N  N  N   7.758  3.357  103.849   0.067  -5.392   0.354  H23  Q51  64  
Q51  H24  H24  H   0  1  N  N  N   8.417  0.710  102.351  -0.902  -3.341  -1.555  H24  Q51  65  
Q51  H25  H25  H   0  1  N  N  N   6.050  0.140  102.814  -2.035  -4.728   0.596  H25  Q51  66  
Q51  H26  H26  H   0  1  N  N  N   6.283  0.008  105.143  -2.441  -3.017   2.214  H26  Q51  67  
Q51  H27  H27  H   0  1  N  N  N   4.761  2.264  102.872  -3.145  -3.162  -1.422  H27  Q51  68  
Q51  H28  H28  H   0  1  N  N  N   5.743  2.272  105.779  -4.046  -2.620   1.421  H28  Q51  69  
Q51  H29  H29  H   0  1  N  N  N   4.460  4.589  105.156  -5.017  -1.740  -1.363  H29  Q51  70  
Q51  H30  H30  H   0  1  N  N  N   3.517  3.382  106.094  -6.062  -2.844  -0.437  H30  Q51  71  
Q51  H31  H31  H   0  1  N  N  N   3.453  3.616  103.064  -5.181  -0.681   1.279  H31  Q51  72  
Q51  H32  H32  H   0  1  N  N  N   2.647  5.727  104.098  -7.903  -1.418   0.113  H32  Q51  73  
Q51  H33  H33  H   0  1  N  N  N   1.331  4.830  103.268  -7.191  -2.097   1.596  H33  Q51  74  
Q51  H34  H34  H   0  1  N  N  N   1.454  4.791  105.060  -7.627  -0.373   1.528  H34  Q51  75  
Q51  H35  H35  H   0  1  N  N  N   2.829  1.431  104.193  -5.142   0.288  -1.230  H35  Q51  76  
Q51  H36  H36  H   0  1  N  N  N   1.631  2.412  106.147  -8.060   0.484  -0.359  H36  Q51  77  
Q51  H37  H37  H   0  1  N  N  N   0.359  3.014  105.030  -7.341   1.301  -1.767  H37  Q51  78  
Q51  H38  H38  H   0  1  N  N  N   0.628  1.248  105.217  -7.448  -0.475  -1.727  H38  Q51  79  
Q51  H39  H39  H   0  1  N  N  N   3.461  2.344  101.659  -4.056   3.161  -0.578  H39  Q51  80  
#   #
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
Q51  CL1  C17  SING  N  N   1  
Q51  C17  C16  DOUB  Y  N   2  
Q51  C17  C18  SING  Y  N   3  
Q51  C16  C15  SING  Y  N   4  
Q51  C18  C11  DOUB  Y  N   5  
Q51  C9   O1   SING  N  N   6  
Q51  C9   C8   SING  N  N   7  
Q51  C15  C10  DOUB  Y  N   8  
Q51  C11  C10  SING  Y  N   9  
Q51  C11  C12  SING  N  N  10  
Q51  C10  C8   SING  N  N  11  
Q51  C12  C13  SING  N  N  12  
Q51  O1   C2   SING  N  N  13  
Q51  C8   C14  SING  N  N  14  
Q51  C8   C7   SING  N  N  15  
Q51  C14  C13  SING  N  N  16  
Q51  C3   C2   DOUB  Y  N  17  
Q51  C3   C4   SING  Y  N  18  
Q51  C2   C1   SING  Y  N  19  
Q51  C4   C5   DOUB  Y  N  20  
Q51  C7   N1   SING  N  N  21  
Q51  C1   N1   SING  N  N  22  
Q51  C1   C6   DOUB  Y  N  23  
Q51  N1   C20  SING  N  N  24  
Q51  C5   C6   SING  Y  N  25  
Q51  C5   C19  SING  N  N  26  
Q51  O2   C19  DOUB  N  N  27  
Q51  C19  N2   SING  N  N  28  
Q51  C20  C21  SING  N  N  29  
Q51  N2   S1   SING  N  N  30  
Q51  C21  C24  SING  N  N  31  
Q51  C21  C22  SING  N  N  32  
Q51  C24  C23  SING  N  N  33  
Q51  O5   S1   DOUB  N  N  34  
Q51  O4   S1   DOUB  N  N  35  
Q51  S1   C28  SING  N  N  36  
Q51  C22  C23  SING  N  N  37  
Q51  C22  C25  SING  N  N  38  
Q51  C25  C26  SING  N  N  39  
Q51  C25  O3   SING  N  N  40  
Q51  C26  C27  DOUB  N  E  41  
Q51  C29  C28  SING  N  N  42  
Q51  C29  C31  SING  N  N  43  
Q51  C29  C30  SING  N  N  44  
Q51  C28  C32  SING  N  N  45  
Q51  C27  C30  SING  N  N  46  
Q51  C14  H1   SING  N  N  47  
Q51  C14  H2   SING  N  N  48  
Q51  C13  H3   SING  N  N  49  
Q51  C13  H4   SING  N  N  50  
Q51  C12  H5   SING  N  N  51  
Q51  C12  H6   SING  N  N  52  
Q51  C18  H7   SING  N  N  53  
Q51  C16  H8   SING  N  N  54  
Q51  C15  H9   SING  N  N  55  
Q51  C7   H10  SING  N  N  56  
Q51  C7   H11  SING  N  N  57  
Q51  C9   H12  SING  N  N  58  
Q51  C9   H13  SING  N  N  59  
Q51  C3   H14  SING  N  N  60  
Q51  C4   H15  SING  N  N  61  
Q51  C6   H16  SING  N  N  62  
Q51  C20  H17  SING  N  N  63  
Q51  C20  H18  SING  N  N  64  
Q51  C21  H19  SING  N  N  65  
Q51  C24  H20  SING  N  N  66  
Q51  C24  H21  SING  N  N  67  
Q51  C23  H22  SING  N  N  68  
Q51  C23  H23  SING  N  N  69  
Q51  C22  H24  SING  N  N  70  
Q51  C25  H25  SING  N  N  71  
Q51  O3   H26  SING  N  N  72  
Q51  C26  H27  SING  N  N  73  
Q51  C27  H28  SING  N  N  74  
Q51  C30  H29  SING  N  N  75  
Q51  C30  H30  SING  N  N  76  
Q51  C29  H31  SING  N  N  77  
Q51  C31  H32  SING  N  N  78  
Q51  C31  H33  SING  N  N  79  
Q51  C31  H34  SING  N  N  80  
Q51  C28  H35  SING  N  N  81  
Q51  C32  H36  SING  N  N  82  
Q51  C32  H37  SING  N  N  83  
Q51  C32  H38  SING  N  N  84  
Q51  N2   H39  SING  N  N  85  
#   #
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
Q51  SMILES            ACDLabs               12.01  "C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(NS(C(C(CC=CC(C6C(C5)CC6)O)C)C)(=O)=O)=O"  
Q51  InChI             InChI                 1.03   "InChI=1S/C32H39ClN2O5S/c1-20-5-3-7-29(36)26-11-8-24(26)17-35-18-32(14-4-6-22-15-25(33)10-12-27(22)32)19-40-30-13-9-23(16-28(30)35)31(37)34-41(38,39)21(20)2/h3,7,9-10,12-13,15-16,20-21,24,26,29,36H,4-6,8,11,14,17-19H2,1-2H3,(H,34,37)/b7-3+/t20-,21+,24-,26+,29-,32-/m0/s1"  
Q51  InChIKey          InChI                 1.03   VRSBISSEYLZZBN-ZYVWNYNNSA-N  
Q51  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[C@@H]1C"  
Q51  SMILES            CACTVS                3.385  "C[CH]1CC=C[CH](O)[CH]2CC[CH]2C[N]3C[C]4(CCCc5cc(Cl)ccc45)COc6ccc(cc36)C(=O)N[S](=O)(=O)[CH]1C"  
Q51  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)O"  
Q51  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1CC=CC(C2CCC2CN3CC4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)C1C)O"  
#
_pdbx_chem_comp_identifier.comp_id          Q51
_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       "(4S,7aR,9aR,10S,11E,14S,15R)-6'-chloro-10-hydroxy-14,15-dimethyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Q51  "Create component"  2019-09-23  RCSB  
Q51  "Initial release"   2019-12-04  RCSB  
##
