data_FVS
#

_chem_comp.id                                   FVS
_chem_comp.name                                 "(7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C32 H47 F5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Fulvestrant
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-02-25
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       606.771
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FVS
_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       4J03
_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
FVS  FAE  FAE  F  0  1  N  N  N  20.695   8.101  11.925  -13.924   0.212   0.395  FAE  FVS   1  
FVS  CBM  CBM  C  0  1  N  N  N  19.547   8.210  12.508  -12.677   0.360   1.012  CBM  FVS   2  
FVS  FAF  FAF  F  0  1  N  N  N  19.741   8.232  13.795  -12.576   1.645   1.555  FAF  FVS   3  
FVS  FAG  FAG  F  0  1  N  N  N  18.770   7.123  12.155  -12.546  -0.589   2.032  FAG  FVS   4  
FVS  CBO  CBO  C  0  1  N  N  N  18.875   9.523  12.065  -11.569   0.154  -0.022  CBO  FVS   5  
FVS  FAH  FAH  F  0  1  N  N  N  18.734   9.483  10.749  -11.671  -1.131  -0.565  FAH  FVS   6  
FVS  FAI  FAI  F  0  1  N  N  N  19.654  10.543  12.423  -11.700   1.103  -1.042  FAI  FVS   7  
FVS  CBA  CBA  C  0  1  N  N  N  17.496   9.694  12.675  -10.205   0.316   0.653  CBA  FVS   8  
FVS  CAT  CAT  C  0  1  N  N  N  17.663  10.715  13.793   -9.097   0.110  -0.381  CAT  FVS   9  
FVS  CAY  CAY  C  0  1  N  N  N  16.272  10.833  14.466   -7.733   0.273   0.293  CAY  FVS  10  
FVS  SBI  SBI  S  0  1  N  N  R  16.591  11.309  16.328   -6.419   0.028  -0.933  SBI  FVS  11  
FVS  OAB  OAB  O  0  1  N  N  N  17.126  10.016  16.930   -6.470  -1.304  -1.423  OAB  FVS  12  
FVS  CAX  CAX  C  0  1  N  N  N  14.813  11.472  17.065   -4.905   0.256   0.040  CAX  FVS  13  
FVS  CAS  CAS  C  0  1  N  N  N  15.274  12.248  18.301   -3.685   0.079  -0.865  CAS  FVS  14  
FVS  CAQ  CAQ  C  0  1  N  N  N  14.298  12.202  19.484   -2.408   0.271  -0.045  CAQ  FVS  15  
FVS  CAO  CAO  C  0  1  N  N  N  12.847  12.180  19.039   -1.188   0.094  -0.950  CAO  FVS  16  
FVS  CAM  CAM  C  0  1  N  N  N  12.517  10.733  18.647    0.089   0.287  -0.129  CAM  FVS  17  
FVS  CAN  CAN  C  0  1  N  N  N  11.243  10.277  19.345    1.309   0.110  -1.035  CAN  FVS  18  
FVS  CAP  CAP  C  0  1  N  N  N  11.637  10.152  20.793    2.586   0.302  -0.214  CAP  FVS  19  
FVS  CAR  CAR  C  0  1  N  N  N  10.695   9.111  21.386    3.806   0.125  -1.120  CAR  FVS  20  
FVS  CAU  CAU  C  0  1  N  N  N  11.495   8.497  22.532    5.083   0.317  -0.299  CAU  FVS  21  
FVS  CBH  CBH  C  0  1  N  N  R  10.896   9.075  23.820    6.303   0.140  -1.205  CBH  FVS  22  
FVS  CBN  CBN  C  0  1  N  N  R   9.432   8.643  24.291    7.577   0.453  -0.420  CBN  FVS  23  
FVS  CBK  CBK  C  0  1  N  N  S   8.790   7.298  23.806    7.669   1.921  -0.060  CBK  FVS  24  
FVS  CAZ  CAZ  C  0  1  N  N  N   8.707   6.970  22.300    7.804   2.896  -1.235  CAZ  FVS  25  
FVS  CAV  CAV  C  0  1  N  N  N   7.562   5.956  22.193    8.467   4.139  -0.582  CAV  FVS  26  
FVS  CBG  CBG  C  0  1  N  N  S   6.852   5.989  23.553    9.212   3.627   0.676  CBG  FVS  27  
FVS  OAD  OAD  O  0  1  N  N  N   5.427   5.916  23.360   10.600   3.961   0.601  OAD  FVS  28  
FVS  CBL  CBL  C  0  1  N  N  S   7.289   7.325  24.177    9.033   2.113   0.661  CBL  FVS  29  
FVS  CAA  CAA  C  0  1  N  N  N   6.493   8.494  23.539   10.146   1.472  -0.169  CAA  FVS  30  
FVS  CBC  CBC  C  0  1  N  N  N   7.098   7.310  25.669    8.953   1.421   2.006  CBC  FVS  31  
FVS  CBB  CBB  C  0  1  N  N  N   7.920   8.472  26.329    8.762  -0.086   1.745  CBB  FVS  32  
FVS  CBJ  CBJ  C  0  1  N  N  S   9.393   8.530  25.847    7.522  -0.331   0.898  CBJ  FVS  33  
FVS  CBF  CBF  C  0  1  Y  N  N  10.174   9.571  26.415    7.312  -1.791   0.621  CBF  FVS  34  
FVS  CAK  CAK  C  0  1  Y  N  N   9.734  10.448  27.411    7.676  -2.704   1.601  CAK  FVS  35  
FVS  CAJ  CAJ  C  0  1  Y  N  N  10.601  11.431  27.889    7.496  -4.057   1.403  CAJ  FVS  36  
FVS  CBD  CBD  C  0  1  Y  N  N  11.898  11.552  27.389    6.944  -4.509   0.213  CBD  FVS  37  
FVS  OAC  OAC  O  0  1  N  N  N  12.737  12.509  27.849    6.756  -5.839   0.009  OAC  FVS  38  
FVS  CAL  CAL  C  0  1  Y  N  N  12.344  10.690  26.405    6.584  -3.598  -0.766  CAL  FVS  39  
FVS  CBE  CBE  C  0  1  Y  N  N  11.484   9.701  25.944    6.772  -2.237  -0.567  CBE  FVS  40  
FVS  CAW  CAW  C  0  1  N  N  N  11.894   8.841  24.949    6.381  -1.308  -1.687  CAW  FVS  41  
FVS  H1   H1   H  0  1  N  N  N  16.786  10.064  11.921  -10.126   1.318   1.076  H1   FVS  42  
FVS  H2   H2   H  0  1  N  N  N  17.135   8.737  13.080  -10.103  -0.423   1.447  H2   FVS  43  
FVS  H3   H3   H  0  1  N  N  N  18.412  10.368  14.520   -9.176  -0.891  -0.804  H3   FVS  44  
FVS  H4   H4   H  0  1  N  N  N  17.973  11.687  13.381   -9.199   0.850  -1.176  H4   FVS  45  
FVS  H5   H5   H  0  1  N  N  N  15.676  11.614  13.971   -7.654   1.274   0.716  H5   FVS  46  
FVS  H6   H6   H  0  1  N  N  N  15.739   9.873  14.406   -7.631  -0.467   1.088  H6   FVS  47  
FVS  H8   H8   H  0  1  N  N  N  14.130  12.048  16.423   -4.897   1.258   0.470  H8   FVS  48  
FVS  H9   H9   H  0  1  N  N  N  14.356  10.502  17.309   -4.874  -0.482   0.841  H9   FVS  49  
FVS  H10  H10  H  0  1  N  N  N  16.235  11.827  18.632   -3.694  -0.923  -1.295  H10  FVS  50  
FVS  H11  H11  H  0  1  N  N  N  15.415  13.300  18.013   -3.717   0.818  -1.666  H11  FVS  51  
FVS  H12  H12  H  0  1  N  N  N  14.500  11.295  20.073   -2.400   1.273   0.385  H12  FVS  52  
FVS  H13  H13  H  0  1  N  N  N  14.461  13.091  20.111   -2.377  -0.467   0.756  H13  FVS  53  
FVS  H14  H14  H  0  1  N  N  N  12.707  12.846  18.175   -1.196  -0.907  -1.380  H14  FVS  54  
FVS  H15  H15  H  0  1  N  N  N  12.195  12.506  19.863   -1.220   0.833  -1.751  H15  FVS  55  
FVS  H16  H16  H  0  1  N  N  N  12.375  10.675  17.558    0.097   1.289   0.300  H16  FVS  56  
FVS  H17  H17  H  0  1  N  N  N  13.349  10.077  18.944    0.120  -0.452   0.671  H17  FVS  57  
FVS  H18  H18  H  0  1  N  N  N  10.443  11.022  19.222    1.301  -0.892  -1.464  H18  FVS  58  
FVS  H19  H19  H  0  1  N  N  N  10.906   9.308  18.948    1.277   0.849  -1.836  H19  FVS  59  
FVS  H20  H20  H  0  1  N  N  N  12.682   9.818  20.879    2.594   1.304   0.215  H20  FVS  60  
FVS  H21  H21  H  0  1  N  N  N  11.517  11.116  21.308    2.617  -0.437   0.587  H21  FVS  61  
FVS  H22  H22  H  0  1  N  N  N   9.776   9.584  21.761    3.797  -0.877  -1.549  H22  FVS  62  
FVS  H23  H23  H  0  1  N  N  N  10.435   8.348  20.638    3.774   0.864  -1.921  H23  FVS  63  
FVS  H24  H24  H  0  1  N  N  N  11.397   7.401  22.523    5.091   1.319   0.130  H24  FVS  64  
FVS  H25  H25  H  0  1  N  N  N  12.557   8.771  22.447    5.114  -0.421   0.502  H25  FVS  65  
FVS  H26  H26  H  0  1  N  N  N  10.848  10.164  23.673    6.225   0.810  -2.062  H26  FVS  66  
FVS  H27  H27  H  0  1  N  N  N   8.749   9.455  24.003    8.450   0.144  -0.996  H27  FVS  67  
FVS  H28  H28  H  0  1  N  N  N   9.276   6.462  24.331    6.845   2.205   0.596  H28  FVS  68  
FVS  H29  H29  H  0  1  N  N  N   9.651   6.530  21.945    8.446   2.478  -2.010  H29  FVS  69  
FVS  H30  H30  H  0  1  N  N  N   8.481   7.875  21.716    6.825   3.147  -1.642  H30  FVS  70  
FVS  H31  H31  H  0  1  N  N  N   6.867   6.245  21.390    9.174   4.594  -1.276  H31  FVS  71  
FVS  H32  H32  H  0  1  N  N  N   7.958   4.950  21.991    7.705   4.863  -0.296  H32  FVS  72  
FVS  H33  H33  H  0  1  N  N  N   7.209   5.156  24.177    8.769   4.051   1.577  H33  FVS  73  
FVS  H34  H34  H  0  1  N  N  N   4.991   5.937  24.204   10.774   4.912   0.565  H34  FVS  74  
FVS  H35  H35  H  0  1  N  N  N   6.812   9.445  23.991   10.151   1.907  -1.168  H35  FVS  75  
FVS  H36  H36  H  0  1  N  N  N   6.685   8.520  22.456   11.108   1.653   0.311  H36  FVS  76  
FVS  H37  H37  H  0  1  N  N  N   5.418   8.346  23.717    9.973   0.398  -0.241  H37  FVS  77  
FVS  H38  H38  H  0  1  N  N  N   6.031   7.442  25.901    9.877   1.585   2.561  H38  FVS  78  
FVS  H39  H39  H  0  1  N  N  N   7.444   6.346  26.070    8.107   1.808   2.572  H39  FVS  79  
FVS  H40  H40  H  0  1  N  N  N   7.434   9.428  26.083    9.637  -0.473   1.222  H40  FVS  80  
FVS  H41  H41  H  0  1  N  N  N   7.915   8.328  27.420    8.654  -0.604   2.697  H41  FVS  81  
FVS  H42  H42  H  0  1  N  N  N   9.853   7.566  26.108    6.656   0.020   1.460  H42  FVS  82  
FVS  H43  H43  H  0  1  N  N  N   8.732  10.365  27.807    8.106  -2.352   2.527  H43  FVS  83  
FVS  H44  H44  H  0  1  N  N  N  10.263  12.109  28.658    7.784  -4.761   2.169  H44  FVS  84  
FVS  H45  H45  H  0  1  N  N  N  12.297  13.022  28.517    5.894  -6.164   0.302  H45  FVS  85  
FVS  H46  H46  H  0  1  N  N  N  13.342  10.783  26.002    6.154  -3.949  -1.692  H46  FVS  86  
FVS  H47  H47  H  0  1  N  N  N  11.855   7.797  25.294    5.409  -1.607  -2.076  H47  FVS  87  
FVS  H48  H48  H  0  1  N  N  N  12.917   9.081  24.622    7.121  -1.379  -2.484  H48  FVS  88  
#   #
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
FVS  FAH  CBO  SING  N  N   1  
FVS  FAE  CBM  SING  N  N   2  
FVS  CBO  FAI  SING  N  N   3  
FVS  CBO  CBM  SING  N  N   4  
FVS  CBO  CBA  SING  N  N   5  
FVS  FAG  CBM  SING  N  N   6  
FVS  CBM  FAF  SING  N  N   7  
FVS  CBA  CAT  SING  N  N   8  
FVS  CAT  CAY  SING  N  N   9  
FVS  CAY  SBI  SING  N  N  10  
FVS  SBI  OAB  DOUB  N  N  11  
FVS  SBI  CAX  SING  N  N  12  
FVS  CAX  CAS  SING  N  N  13  
FVS  CAS  CAQ  SING  N  N  14  
FVS  CAM  CAO  SING  N  N  15  
FVS  CAM  CAN  SING  N  N  16  
FVS  CAO  CAQ  SING  N  N  17  
FVS  CAN  CAP  SING  N  N  18  
FVS  CAP  CAR  SING  N  N  19  
FVS  CAR  CAU  SING  N  N  20  
FVS  CAV  CAZ  SING  N  N  21  
FVS  CAV  CBG  SING  N  N  22  
FVS  CAZ  CBK  SING  N  N  23  
FVS  CAU  CBH  SING  N  N  24  
FVS  OAD  CBG  SING  N  N  25  
FVS  CAA  CBL  SING  N  N  26  
FVS  CBG  CBL  SING  N  N  27  
FVS  CBK  CBL  SING  N  N  28  
FVS  CBK  CBN  SING  N  N  29  
FVS  CBH  CBN  SING  N  N  30  
FVS  CBH  CAW  SING  N  N  31  
FVS  CBL  CBC  SING  N  N  32  
FVS  CBN  CBJ  SING  N  N  33  
FVS  CAW  CBE  SING  N  N  34  
FVS  CBC  CBB  SING  N  N  35  
FVS  CBJ  CBB  SING  N  N  36  
FVS  CBJ  CBF  SING  N  N  37  
FVS  CBE  CAL  DOUB  Y  N  38  
FVS  CBE  CBF  SING  Y  N  39  
FVS  CAL  CBD  SING  Y  N  40  
FVS  CBF  CAK  DOUB  Y  N  41  
FVS  CBD  OAC  SING  N  N  42  
FVS  CBD  CAJ  DOUB  Y  N  43  
FVS  CAK  CAJ  SING  Y  N  44  
FVS  CBA  H1   SING  N  N  45  
FVS  CBA  H2   SING  N  N  46  
FVS  CAT  H3   SING  N  N  47  
FVS  CAT  H4   SING  N  N  48  
FVS  CAY  H5   SING  N  N  49  
FVS  CAY  H6   SING  N  N  50  
FVS  CAX  H8   SING  N  N  51  
FVS  CAX  H9   SING  N  N  52  
FVS  CAS  H10  SING  N  N  53  
FVS  CAS  H11  SING  N  N  54  
FVS  CAQ  H12  SING  N  N  55  
FVS  CAQ  H13  SING  N  N  56  
FVS  CAO  H14  SING  N  N  57  
FVS  CAO  H15  SING  N  N  58  
FVS  CAM  H16  SING  N  N  59  
FVS  CAM  H17  SING  N  N  60  
FVS  CAN  H18  SING  N  N  61  
FVS  CAN  H19  SING  N  N  62  
FVS  CAP  H20  SING  N  N  63  
FVS  CAP  H21  SING  N  N  64  
FVS  CAR  H22  SING  N  N  65  
FVS  CAR  H23  SING  N  N  66  
FVS  CAU  H24  SING  N  N  67  
FVS  CAU  H25  SING  N  N  68  
FVS  CBH  H26  SING  N  N  69  
FVS  CBN  H27  SING  N  N  70  
FVS  CBK  H28  SING  N  N  71  
FVS  CAZ  H29  SING  N  N  72  
FVS  CAZ  H30  SING  N  N  73  
FVS  CAV  H31  SING  N  N  74  
FVS  CAV  H32  SING  N  N  75  
FVS  CBG  H33  SING  N  N  76  
FVS  OAD  H34  SING  N  N  77  
FVS  CAA  H35  SING  N  N  78  
FVS  CAA  H36  SING  N  N  79  
FVS  CAA  H37  SING  N  N  80  
FVS  CBC  H38  SING  N  N  81  
FVS  CBC  H39  SING  N  N  82  
FVS  CBB  H40  SING  N  N  83  
FVS  CBB  H41  SING  N  N  84  
FVS  CBJ  H42  SING  N  N  85  
FVS  CAK  H43  SING  N  N  86  
FVS  CAJ  H44  SING  N  N  87  
FVS  OAC  H45  SING  N  N  88  
FVS  CAL  H46  SING  N  N  89  
FVS  CAW  H47  SING  N  N  90  
FVS  CAW  H48  SING  N  N  91  
#   #
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
FVS  SMILES            ACDLabs               12.01  "FC(F)(F)C(F)(F)CCCS(=O)CCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4"  
FVS  InChI             InChI                 1.03   "InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41-/m1/s1"  
FVS  InChIKey          InChI                 1.03   VWUXBMIQPBEWFH-CIAKRVSBSA-N  
FVS  SMILES_CANONICAL  CACTVS                3.370  "C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O"  
FVS  SMILES            CACTVS                3.370  "C[C]12CC[CH]3[CH]([CH](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[CH]1CC[CH]2O"  
FVS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)O"  
FVS  SMILES            "OpenEye OEToolkits"  1.7.6  "CC12CCC3c4ccc(cc4CC(C3C1CCC2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O"  
#   #
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
FVS  "SYSTEMATIC NAME"  ACDLabs               12.01  "(7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol"  
FVS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-[(R)-4,4,5,5,5-pentakis(fluoranyl)pentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FVS  "Create component"  2013-02-25  RCSB  
FVS  "Initial release"   2013-06-05  RCSB  
FVS  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     FVS
_pdbx_chem_comp_synonyms.name        Fulvestrant
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
