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 ? ##