data_QYM # _chem_comp.id QYM _chem_comp.name "(9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RU39411 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-15 _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 435.598 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QYM _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 6VIG _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 QYM CAA C1 C 0 1 Y N N 12.327 -26.613 -19.702 -3.271 2.042 -1.118 CAA QYM 1 QYM CAB C2 C 0 1 Y N N 11.506 -25.534 -19.739 -4.554 2.465 -1.387 CAB QYM 2 QYM CAC C3 C 0 1 Y N N 12.068 -24.160 -19.524 -5.574 2.181 -0.491 CAC QYM 3 QYM CAD C4 C 0 1 Y N N 13.386 -23.976 -19.293 -5.292 1.472 0.664 CAD QYM 4 QYM CAE C5 C 0 1 Y N N 14.296 -25.214 -19.252 -3.999 1.047 0.932 CAE QYM 5 QYM CAF C6 C 0 1 Y N N 13.809 -26.414 -19.395 -2.986 1.333 0.043 CAF QYM 6 QYM CAG C7 C 0 1 N N N 15.629 -24.919 -19.008 -3.763 0.275 2.204 CAG QYM 7 QYM CAH C8 C 0 1 N N N 16.122 -25.907 -18.141 -2.279 0.276 2.566 CAH QYM 8 QYM CAI C9 C 0 1 N N S 16.258 -27.223 -18.870 -1.481 -0.182 1.340 CAI QYM 9 QYM CAJ C10 C 0 1 N N S 14.720 -27.531 -19.464 -1.561 0.910 0.273 CAJ QYM 10 QYM CAK C11 C 0 1 N N S 16.794 -28.310 -18.178 -2.106 -1.435 0.758 CAK QYM 11 QYM CAL C12 C 0 1 N N S 16.553 -29.623 -18.802 -1.239 -1.866 -0.456 CAL QYM 12 QYM CAM C13 C 0 1 N N N 15.187 -30.005 -18.738 -1.469 -0.837 -1.548 CAM QYM 13 QYM CAN C14 C 0 1 N N S 14.145 -29.015 -19.370 -0.917 0.490 -1.041 CAN QYM 14 QYM CAO C15 C 0 1 N N N 18.407 -28.222 -18.144 -2.103 -2.673 1.649 CAO QYM 15 QYM CAP C16 C 0 1 N N N 18.815 -29.819 -17.905 -1.949 -3.873 0.682 CAP QYM 16 QYM CAQ C17 C 0 1 N N S 17.437 -30.578 -17.986 -1.779 -3.272 -0.740 CAQ QYM 17 QYM CAS C18 C 0 1 N N N 17.131 -29.726 -20.223 0.240 -1.911 -0.068 CAS QYM 18 QYM CAU C19 C 0 1 Y N N 13.913 -29.257 -20.800 0.569 0.347 -0.836 CAU QYM 19 QYM CAV C20 C 0 1 Y N N 14.344 -28.265 -21.695 1.356 -0.191 -1.837 CAV QYM 20 QYM CAW C21 C 0 1 Y N N 14.177 -28.342 -23.069 2.718 -0.323 -1.652 CAW QYM 21 QYM CAX C22 C 0 1 Y N N 13.563 -29.467 -23.568 3.297 0.085 -0.459 CAX QYM 22 QYM CAY C23 C 0 1 Y N N 13.117 -30.486 -22.713 2.506 0.624 0.544 CAY QYM 23 QYM CAZ C24 C 0 1 Y N N 13.286 -30.389 -21.317 1.145 0.760 0.352 CAZ QYM 24 QYM CBB C25 C 0 1 N N N 12.496 -30.511 -25.444 5.165 0.397 0.979 CBB QYM 25 QYM CBC C26 C 0 1 N N N 12.464 -30.428 -26.988 6.678 0.173 1.002 CBC QYM 26 QYM CBE C27 C 0 1 N N N 11.544 -28.239 -27.065 7.152 2.440 0.294 CBE QYM 27 QYM CBF C28 C 0 1 N N N 11.257 -29.695 -28.867 8.732 0.668 -0.181 CBF QYM 28 QYM NBD N1 N 0 1 N N N 11.359 -29.607 -27.443 7.313 1.014 -0.021 NBD QYM 29 QYM OAR O1 O 0 1 N N N 11.175 -23.036 -19.579 -6.843 2.596 -0.745 OAR QYM 30 QYM OAT O2 O 0 1 N N N 17.593 -31.772 -18.606 -0.837 -4.030 -1.502 OAT QYM 31 QYM OBA O3 O 0 1 N N N 13.409 -29.525 -24.979 4.638 -0.045 -0.274 OBA QYM 32 QYM H1 H1 H 0 1 N N N 11.936 -27.603 -19.888 -2.478 2.260 -1.819 H1 QYM 33 QYM H2 H2 H 0 1 N N N 10.450 -25.664 -19.923 -4.765 3.016 -2.292 H2 QYM 34 QYM H3 H3 H 0 1 N N N 13.790 -22.986 -19.141 -6.085 1.248 1.363 H3 QYM 35 QYM H4 H4 H 0 1 N N N 16.196 -24.928 -19.951 -4.331 0.734 3.013 H4 QYM 36 QYM H5 H5 H 0 1 N N N 15.716 -23.928 -18.538 -4.099 -0.753 2.068 H5 QYM 37 QYM H6 H6 H 0 1 N N N 17.107 -25.598 -17.762 -1.972 1.283 2.848 H6 QYM 38 QYM H7 H7 H 0 1 N N N 15.427 -26.029 -17.297 -2.104 -0.407 3.397 H7 QYM 39 QYM H8 H8 H 0 1 N N N 16.879 -27.036 -19.758 -0.445 -0.375 1.619 H8 QYM 40 QYM H9 H9 H 0 1 N N N 14.957 -27.511 -20.538 -1.013 1.772 0.656 H9 QYM 41 QYM H10 H10 H 0 1 N N N 16.436 -28.325 -17.138 -3.122 -1.221 0.428 H10 QYM 42 QYM H11 H11 H 0 1 N N N 14.926 -30.130 -17.677 -0.945 -1.136 -2.456 H11 QYM 43 QYM H12 H12 H 0 1 N N N 15.087 -30.970 -19.257 -2.536 -0.742 -1.750 H12 QYM 44 QYM H13 H13 H 0 1 N N N 13.208 -29.023 -18.794 -1.098 1.262 -1.789 H13 QYM 45 QYM H14 H14 H 0 1 N N N 18.810 -27.841 -19.094 -1.263 -2.637 2.343 H14 QYM 46 QYM H15 H15 H 0 1 N N N 18.758 -27.588 -17.316 -3.043 -2.747 2.196 H15 QYM 47 QYM H16 H16 H 0 1 N N N 19.502 -30.169 -18.690 -1.067 -4.457 0.948 H16 QYM 48 QYM H17 H17 H 0 1 N N N 19.282 -29.960 -16.919 -2.839 -4.501 0.721 H17 QYM 49 QYM H18 H18 H 0 1 N N N 17.025 -30.685 -16.971 -2.739 -3.220 -1.253 H18 QYM 50 QYM H19 H19 H 0 1 N N N 18.187 -29.419 -20.213 0.489 -1.028 0.520 H19 QYM 51 QYM H20 H20 H 0 1 N N N 17.054 -30.765 -20.575 0.434 -2.807 0.521 H20 QYM 52 QYM H21 H21 H 0 1 N N N 16.565 -29.067 -20.898 0.852 -1.930 -0.971 H21 QYM 53 QYM H22 H22 H 0 1 N N N 14.834 -27.392 -21.290 0.905 -0.509 -2.766 H22 QYM 54 QYM H23 H23 H 0 1 N N N 14.515 -27.551 -23.721 3.332 -0.744 -2.434 H23 QYM 55 QYM H24 H24 H 0 1 N N N 12.637 -31.358 -23.131 2.955 0.943 1.474 H24 QYM 56 QYM H25 H25 H 0 1 N N N 12.937 -31.174 -20.663 0.529 1.180 1.133 H25 QYM 57 QYM H26 H26 H 0 1 N N N 11.493 -30.315 -25.037 4.701 -0.169 1.788 H26 QYM 58 QYM H27 H27 H 0 1 N N N 12.831 -31.510 -25.129 4.952 1.458 1.109 H27 QYM 59 QYM H28 H28 H 0 1 N N N 12.352 -31.442 -27.400 7.069 0.439 1.985 H28 QYM 60 QYM H29 H29 H 0 1 N N N 13.408 -29.990 -27.344 6.894 -0.875 0.797 H29 QYM 61 QYM H30 H30 H 0 1 N N N 11.623 -28.168 -25.970 7.631 3.039 -0.480 H30 QYM 62 QYM H31 H31 H 0 1 N N N 12.466 -27.853 -27.525 6.090 2.684 0.338 H31 QYM 63 QYM H32 H32 H 0 1 N N N 10.685 -27.644 -27.410 7.614 2.653 1.257 H32 QYM 64 QYM H33 H33 H 0 1 N N N 11.115 -30.745 -29.161 9.248 0.800 0.770 H33 QYM 65 QYM H34 H34 H 0 1 N N N 10.399 -29.099 -29.211 8.818 -0.371 -0.500 H34 QYM 66 QYM H35 H35 H 0 1 N N N 12.179 -29.308 -29.325 9.182 1.316 -0.933 H35 QYM 67 QYM H37 H37 H 0 1 N N N 11.663 -22.235 -19.426 -7.373 1.959 -1.244 H37 QYM 68 QYM H38 H38 H 0 1 N N N 18.143 -32.336 -18.075 -1.131 -4.928 -1.709 H38 QYM 69 # # 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 QYM CBF NBD SING N N 1 QYM NBD CBE SING N N 2 QYM NBD CBC SING N N 3 QYM CBC CBB SING N N 4 QYM CBB OBA SING N N 5 QYM OBA CAX SING N N 6 QYM CAX CAW DOUB Y N 7 QYM CAX CAY SING Y N 8 QYM CAW CAV SING Y N 9 QYM CAY CAZ DOUB Y N 10 QYM CAV CAU DOUB Y N 11 QYM CAZ CAU SING Y N 12 QYM CAU CAN SING N N 13 QYM CAS CAL SING N N 14 QYM CAB CAA DOUB Y N 15 QYM CAB CAC SING Y N 16 QYM CAA CAF SING Y N 17 QYM OAR CAC SING N N 18 QYM CAC CAD DOUB Y N 19 QYM CAJ CAF SING N N 20 QYM CAJ CAN SING N N 21 QYM CAJ CAI SING N N 22 QYM CAF CAE DOUB Y N 23 QYM CAN CAM SING N N 24 QYM CAD CAE SING Y N 25 QYM CAE CAG SING N N 26 QYM CAG CAH SING N N 27 QYM CAI CAK SING N N 28 QYM CAI CAH SING N N 29 QYM CAL CAM SING N N 30 QYM CAL CAK SING N N 31 QYM CAL CAQ SING N N 32 QYM OAT CAQ SING N N 33 QYM CAK CAO SING N N 34 QYM CAO CAP SING N N 35 QYM CAQ CAP SING N N 36 QYM CAA H1 SING N N 37 QYM CAB H2 SING N N 38 QYM CAD H3 SING N N 39 QYM CAG H4 SING N N 40 QYM CAG H5 SING N N 41 QYM CAH H6 SING N N 42 QYM CAH H7 SING N N 43 QYM CAI H8 SING N N 44 QYM CAJ H9 SING N N 45 QYM CAK H10 SING N N 46 QYM CAM H11 SING N N 47 QYM CAM H12 SING N N 48 QYM CAN H13 SING N N 49 QYM CAO H14 SING N N 50 QYM CAO H15 SING N N 51 QYM CAP H16 SING N N 52 QYM CAP H17 SING N N 53 QYM CAQ H18 SING N N 54 QYM CAS H19 SING N N 55 QYM CAS H20 SING N N 56 QYM CAS H21 SING N N 57 QYM CAV H22 SING N N 58 QYM CAW H23 SING N N 59 QYM CAY H24 SING N N 60 QYM CAZ H25 SING N N 61 QYM CBB H26 SING N N 62 QYM CBB H27 SING N N 63 QYM CBC H28 SING N N 64 QYM CBC H29 SING N N 65 QYM CBE H30 SING N N 66 QYM CBE H31 SING N N 67 QYM CBE H32 SING N N 68 QYM CBF H33 SING N N 69 QYM CBF H34 SING N N 70 QYM CBF H35 SING N N 71 QYM OAR H37 SING N N 72 QYM OAT H38 SING N N 73 # # 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 QYM SMILES ACDLabs 12.01 "c1c3c(cc(c1)O)CCC4C2CCC(C2(CC(C34)c5ccc(cc5)OCCN(C)C)C)O" QYM InChI InChI 1.03 "InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27-,28-/m0/s1" QYM InChIKey InChI 1.03 VBPPJMXMMHJPDP-QWGZUQTQSA-N QYM SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]24" QYM SMILES CACTVS 3.385 "CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC[CH]3[CH]4CCc5cc(O)ccc5[CH]24" QYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]12C[C@@H]([C@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5ccc(cc5)OCCN(C)C" QYM SMILES "OpenEye OEToolkits" 2.0.7 "CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5ccc(cc5)OCCN(C)C" # # 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 QYM "SYSTEMATIC NAME" ACDLabs 12.01 "(9beta,11beta,17beta)-11-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1,3,5(10)-triene-3,17-diol" QYM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(8~{S},9~{S},11~{S},13~{S},14~{S},17~{S})-11-[4-[2-(dimethylamino)ethoxy]phenyl]-13-methyl-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 QYM "Create component" 2020-01-15 RCSB QYM "Initial release" 2020-01-29 RCSB QYM "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id QYM _pdbx_chem_comp_synonyms.name RU39411 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##