data_7FQ # _chem_comp.id 7FQ _chem_comp.name "(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H32 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-01-13 _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 392.530 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TMZ _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 7FQ C01 C1 C 0 1 Y N N 15.429 -1.071 2.206 6.306 -0.323 -0.098 C01 7FQ 1 7FQ C02 C2 C 0 1 Y N N 16.254 -0.955 1.154 6.191 -1.690 -0.309 C02 7FQ 2 7FQ C03 C3 C 0 1 Y N N 17.546 -1.270 1.351 4.953 -2.299 -0.200 C03 7FQ 3 7FQ C04 C4 C 0 1 Y N N 18.016 -1.686 2.544 3.825 -1.555 0.122 C04 7FQ 4 7FQ C05 C5 C 0 1 Y N N 17.176 -1.800 3.595 3.946 -0.198 0.338 C05 7FQ 5 7FQ C06 C6 C 0 1 Y N N 15.882 -1.485 3.399 5.187 0.414 0.223 C06 7FQ 6 7FQ C07 C7 C 0 1 N N N 19.493 -2.010 2.647 2.510 -2.283 0.210 C07 7FQ 7 7FQ C08 C8 C 0 1 N N N 20.015 -2.103 4.086 1.449 -1.433 0.907 C08 7FQ 8 7FQ C09 C9 C 0 1 N N R 19.041 -2.955 4.907 1.464 -0.039 0.278 C09 7FQ 9 7FQ C10 C10 C 0 1 N N S 17.661 -2.258 4.967 2.765 0.654 0.705 C10 7FQ 10 7FQ C11 C11 C 0 1 N N S 19.505 -3.183 6.346 0.319 0.817 0.779 C11 7FQ 11 7FQ C12 C12 C 0 1 N N S 18.582 -4.166 7.092 0.410 2.166 0.013 C12 7FQ 12 7FQ C13 C13 C 0 1 N N N 17.203 -3.495 7.178 1.643 2.900 0.500 C13 7FQ 13 7FQ C14 C14 C 0 1 N N N 16.664 -3.111 5.783 2.871 2.053 0.116 C14 7FQ 14 7FQ C15 C15 C 0 1 N N N 20.906 -3.738 6.618 -1.089 0.344 0.402 C15 7FQ 15 7FQ C16 C16 C 0 1 N N R 20.828 -4.103 8.118 -1.929 1.648 0.492 C16 7FQ 16 7FQ C17 C17 C 0 1 N N S 19.329 -4.303 8.428 -0.937 2.821 0.294 C17 7FQ 17 7FQ C18 C18 C 0 1 N N N 18.435 -5.560 6.434 0.533 1.896 -1.488 C18 7FQ 18 7FQ O01 O1 O 0 1 N N N 15.795 -0.536 -0.055 7.289 -2.427 -0.622 O01 7FQ 19 7FQ C19 C19 C 0 1 N N N 21.774 -5.259 8.482 -2.990 1.666 -0.611 C19 7FQ 20 7FQ O03 O2 O 0 1 N N N 19.051 -5.529 9.055 -1.337 3.627 -0.816 O03 7FQ 21 7FQ H1 H1 H 0 1 N N N 14.383 -0.827 2.090 7.269 0.160 -0.180 H1 7FQ 22 7FQ H2 H2 H 0 1 N N N 18.233 -1.187 0.522 4.863 -3.362 -0.366 H2 7FQ 23 7FQ H3 H3 H 0 1 N N N 15.190 -1.568 4.224 5.277 1.477 0.391 H3 7FQ 24 7FQ H4 H4 H 0 1 N N N 19.670 -2.976 2.152 2.169 -2.526 -0.797 H4 7FQ 25 7FQ H5 H5 H 0 1 N N N 20.057 -1.222 2.125 2.651 -3.208 0.770 H5 7FQ 26 7FQ H6 H6 H 0 1 N N N 21.010 -2.571 4.089 0.467 -1.887 0.771 H6 7FQ 27 7FQ H7 H7 H 0 1 N N N 20.083 -1.095 4.521 1.677 -1.359 1.970 H7 7FQ 28 7FQ H8 H8 H 0 1 N N N 18.921 -3.931 4.414 1.431 -0.125 -0.808 H8 7FQ 29 7FQ H9 H9 H 0 1 N N N 17.817 -1.340 5.553 2.749 0.758 1.789 H9 7FQ 30 7FQ H10 H10 H 0 1 N N N 19.433 -2.217 6.867 0.397 0.964 1.857 H10 7FQ 31 7FQ H11 H11 H 0 1 N N N 17.287 -2.585 7.790 1.703 3.877 0.022 H11 7FQ 32 7FQ H12 H12 H 0 1 N N N 16.497 -4.192 7.653 1.598 3.019 1.582 H12 7FQ 33 7FQ H13 H13 H 0 1 N N N 15.734 -2.537 5.912 3.772 2.535 0.495 H13 7FQ 34 7FQ H14 H14 H 0 1 N N N 16.451 -4.033 5.223 2.933 1.982 -0.970 H14 7FQ 35 7FQ H15 H15 H 0 1 N N N 21.110 -4.626 6.002 -1.103 -0.055 -0.612 H15 7FQ 36 7FQ H16 H16 H 0 1 N N N 21.679 -2.978 6.432 -1.451 -0.397 1.115 H16 7FQ 37 7FQ H17 H17 H 0 1 N N N 21.161 -3.220 8.683 -2.404 1.720 1.470 H17 7FQ 38 7FQ H18 H18 H 0 1 N N N 19.009 -3.476 9.079 -0.881 3.425 1.200 H18 7FQ 39 7FQ H19 H19 H 0 1 N N N 17.760 -6.183 7.040 -0.310 1.288 -1.817 H19 7FQ 40 7FQ H20 H20 H 0 1 N N N 18.019 -5.446 5.422 0.531 2.842 -2.029 H20 7FQ 41 7FQ H21 H21 H 0 1 N N N 19.422 -6.042 6.372 1.464 1.366 -1.687 H21 7FQ 42 7FQ H22 H22 H 0 1 N N N 14.863 -0.363 0.002 7.459 -2.495 -1.572 H22 7FQ 43 7FQ H23 H23 H 0 1 N N N 22.610 -5.579 7.843 -3.496 2.631 -0.612 H23 7FQ 44 7FQ H24 H24 H 0 1 N N N 21.956 -5.587 9.516 -2.512 1.505 -1.577 H24 7FQ 45 7FQ H26 H26 H 0 1 N N N 19.527 -5.581 9.875 -2.188 4.069 -0.694 H26 7FQ 46 7FQ C1 C20 C 0 1 Y N N ? ? ? -3.994 0.571 -0.359 C1 7FQ 47 7FQ C2 C21 C 0 1 Y N N ? ? ? -5.117 0.827 0.406 C2 7FQ 48 7FQ C3 C22 C 0 1 Y N N ? ? ? -6.040 -0.174 0.638 C3 7FQ 49 7FQ C4 C23 C 0 1 Y N N ? ? ? -5.839 -1.438 0.103 C4 7FQ 50 7FQ C5 C24 C 0 1 Y N N ? ? ? -4.711 -1.693 -0.665 C5 7FQ 51 7FQ C6 C25 C 0 1 Y N N ? ? ? -3.795 -0.686 -0.899 C6 7FQ 52 7FQ O1 O3 O 0 1 N N N ? ? ? -6.745 -2.426 0.330 O1 7FQ 53 7FQ C8 C26 C 0 1 N N N ? ? ? -6.473 -3.702 -0.252 C8 7FQ 54 7FQ H25 H25 H 0 1 N N N ? ? ? -5.273 1.811 0.822 H25 7FQ 55 7FQ H27 H27 H 0 1 N N N ? ? ? -6.916 0.026 1.236 H27 7FQ 56 7FQ H28 H28 H 0 1 N N N ? ? ? -4.552 -2.676 -1.082 H28 7FQ 57 7FQ H29 H29 H 0 1 N N N ? ? ? -2.917 -0.884 -1.496 H29 7FQ 58 7FQ H30 H30 H 0 1 N N N ? ? ? -5.525 -4.081 0.129 H30 7FQ 59 7FQ H31 H31 H 0 1 N N N ? ? ? -7.272 -4.397 0.006 H31 7FQ 60 7FQ H32 H32 H 0 1 N N N ? ? ? -6.414 -3.602 -1.336 H32 7FQ 61 # 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 7FQ O01 C02 SING N N 1 7FQ C02 C03 DOUB Y N 2 7FQ C02 C01 SING Y N 3 7FQ C03 C04 SING Y N 4 7FQ C01 C06 DOUB Y N 5 7FQ C04 C07 SING N N 6 7FQ C04 C05 DOUB Y N 7 7FQ C07 C08 SING N N 8 7FQ C06 C05 SING Y N 9 7FQ C05 C10 SING N N 10 7FQ C08 C09 SING N N 11 7FQ C09 C10 SING N N 12 7FQ C09 C11 SING N N 13 7FQ C10 C14 SING N N 14 7FQ C14 C13 SING N N 15 7FQ C11 C15 SING N N 16 7FQ C11 C12 SING N N 17 7FQ C18 C12 SING N N 18 7FQ C15 C16 SING N N 19 7FQ C12 C13 SING N N 20 7FQ C12 C17 SING N N 21 7FQ C16 C17 SING N N 22 7FQ C16 C19 SING N N 23 7FQ C17 O03 SING N N 24 7FQ C01 H1 SING N N 25 7FQ C03 H2 SING N N 26 7FQ C06 H3 SING N N 27 7FQ C07 H4 SING N N 28 7FQ C07 H5 SING N N 29 7FQ C08 H6 SING N N 30 7FQ C08 H7 SING N N 31 7FQ C09 H8 SING N N 32 7FQ C10 H9 SING N N 33 7FQ C11 H10 SING N N 34 7FQ C13 H11 SING N N 35 7FQ C13 H12 SING N N 36 7FQ C14 H13 SING N N 37 7FQ C14 H14 SING N N 38 7FQ C15 H15 SING N N 39 7FQ C15 H16 SING N N 40 7FQ C16 H17 SING N N 41 7FQ C17 H18 SING N N 42 7FQ C18 H19 SING N N 43 7FQ C18 H20 SING N N 44 7FQ C18 H21 SING N N 45 7FQ O01 H22 SING N N 46 7FQ C19 H23 SING N N 47 7FQ C19 H24 SING N N 48 7FQ O03 H26 SING N N 49 7FQ C19 C1 SING N N 50 7FQ C1 C2 SING Y N 51 7FQ C2 C3 DOUB Y N 52 7FQ C3 C4 SING Y N 53 7FQ C4 C5 DOUB Y N 54 7FQ C5 C6 SING Y N 55 7FQ C6 C1 DOUB Y N 56 7FQ C4 O1 SING N N 57 7FQ O1 C8 SING N N 58 7FQ C2 H25 SING N N 59 7FQ C3 H27 SING N N 60 7FQ C5 H28 SING N N 61 7FQ C6 H29 SING N N 62 7FQ C8 H30 SING N N 63 7FQ C8 H31 SING N N 64 7FQ C8 H32 SING N N 65 # 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 7FQ SMILES ACDLabs 12.01 "c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C" 7FQ InChI InChI 1.03 "InChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1" 7FQ InChIKey InChI 1.03 BREKPNLFASZYNM-NIPAYODJSA-N 7FQ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1" 7FQ SMILES CACTVS 3.385 "COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1" 7FQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O" 7FQ SMILES "OpenEye OEToolkits" 2.0.6 "CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)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 7FQ "SYSTEMATIC NAME" ACDLabs 12.01 "(9beta,13alpha,14beta,16alpha,17alpha)-16-[(4-methoxyphenyl)methyl]estra-1,3,5(10)-triene-3,17-diol" 7FQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-16-[(4-methoxyphenyl)methyl]-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 7FQ "Create component" 2016-10-18 RCSB 7FQ "Initial release" 2017-01-18 RCSB #