data_OHT # _chem_comp.id OHT _chem_comp.name 4-HYDROXYTAMOXIFEN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 387.514 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3ERT _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 OHT C10 C10 C 0 1 N N N 30.574 1.465 29.550 -0.987 -1.496 4.231 C10 OHT 1 OHT C9 C9 C 0 1 N N N 30.702 -0.023 29.372 -1.694 -0.220 3.770 C9 OHT 2 OHT C8 C8 C 0 1 N N N 31.363 -0.388 28.059 -1.464 -0.024 2.293 C8 OHT 3 OHT C11 C11 C 0 1 Y N N 32.788 0.053 27.962 -2.608 0.022 1.371 C11 OHT 4 OHT C16 C16 C 0 1 Y N N 33.241 0.782 26.842 -3.473 -1.072 1.267 C16 OHT 5 OHT C15 C15 C 0 1 Y N N 34.559 1.235 26.776 -4.543 -1.020 0.399 C15 OHT 6 OHT C14 C14 C 0 1 Y N N 35.451 0.980 27.799 -4.764 0.110 -0.366 C14 OHT 7 OHT C13 C13 C 0 1 Y N N 35.027 0.270 28.897 -3.913 1.197 -0.269 C13 OHT 8 OHT C12 C12 C 0 1 Y N N 33.707 -0.188 28.976 -2.842 1.164 0.597 C12 OHT 9 OHT C7 C7 C 0 1 N N N 30.708 -1.057 27.065 -0.202 0.108 1.815 C7 OHT 10 OHT C1 C1 C 0 1 Y N N 29.210 -1.233 27.016 0.948 0.061 2.743 C1 OHT 11 OHT C2 C2 C 0 1 Y N N 28.609 -2.490 26.695 1.932 -0.917 2.590 C2 OHT 12 OHT C3 C3 C 0 1 Y N N 27.215 -2.613 26.605 3.003 -0.957 3.456 C3 OHT 13 OHT C4 C4 C 0 1 Y N N 26.409 -1.482 26.835 3.104 -0.026 4.481 C4 OHT 14 OHT O4 O4 O 0 1 N N N 25.058 -1.622 26.722 4.162 -0.069 5.334 O4 OHT 15 OHT C5 C5 C 0 1 Y N N 26.992 -0.235 27.156 2.128 0.948 4.638 C5 OHT 16 OHT C6 C6 C 0 1 Y N N 28.375 -0.134 27.239 1.057 0.999 3.771 C6 OHT 17 OHT C17 C17 C 0 1 Y N N 31.411 -1.690 25.945 0.023 0.301 0.366 C17 OHT 18 OHT C18 C18 C 0 1 Y N N 32.529 -2.496 26.146 0.664 1.451 -0.095 C18 OHT 19 OHT C19 C19 C 0 1 Y N N 33.182 -3.114 25.117 0.873 1.627 -1.446 C19 OHT 20 OHT C20 C20 C 0 1 Y N N 32.725 -2.944 23.820 0.446 0.661 -2.348 C20 OHT 21 OHT O20 O20 O 0 1 N N N 33.296 -3.554 22.740 0.654 0.837 -3.679 O20 OHT 22 OHT C23 C23 C 0 1 N N N 32.900 -3.183 21.423 0.111 -0.308 -4.337 C23 OHT 23 OHT C24 C24 C 0 1 N N N 34.059 -3.508 20.520 0.313 -0.172 -5.847 C24 OHT 24 OHT N24 N24 N 0 1 N N N 34.109 -4.887 20.118 1.750 -0.170 -6.151 N24 OHT 25 OHT C25 C25 C 0 1 N N N 33.390 -5.111 18.863 2.209 -1.561 -6.033 C25 OHT 26 OHT C26 C26 C 0 1 N N N 35.506 -5.291 19.922 1.882 0.198 -7.567 C26 OHT 27 OHT C21 C21 C 0 1 Y N N 31.601 -2.135 23.579 -0.191 -0.485 -1.892 C21 OHT 28 OHT C22 C22 C 0 1 Y N N 30.966 -1.528 24.626 -0.399 -0.669 -0.542 C22 OHT 29 OHT H101 1H10 H 0 0 N N N 30.087 1.733 30.516 0.081 -1.410 4.038 H101 OHT 30 OHT H102 2H10 H 0 0 N N N 31.561 1.970 29.441 -1.153 -1.638 5.299 H102 OHT 31 OHT H103 3H10 H 0 0 N N N 30.041 1.929 28.687 -1.387 -2.351 3.684 H103 OHT 32 OHT H91 1H9 H 0 1 N N N 31.234 -0.487 30.234 -2.763 -0.307 3.963 H91 OHT 33 OHT H92 2H9 H 0 1 N N N 29.714 -0.528 29.480 -1.294 0.633 4.316 H92 OHT 34 OHT H16 H16 H 0 1 N N N 32.555 1.000 26.006 -3.301 -1.956 1.864 H16 OHT 35 OHT H15 H15 H 0 1 N N N 34.902 1.806 25.897 -5.211 -1.865 0.317 H15 OHT 36 OHT H14 H14 H 0 1 N N N 36.491 1.339 27.739 -5.604 0.144 -1.043 H14 OHT 37 OHT H13 H13 H 0 1 N N N 35.743 0.068 29.711 -4.092 2.076 -0.871 H13 OHT 38 OHT H12 H12 H 0 1 N N N 33.381 -0.755 29.863 -2.179 2.013 0.672 H12 OHT 39 OHT H2 H2 H 0 1 N N N 29.232 -3.381 26.513 1.853 -1.642 1.793 H2 OHT 40 OHT H3 H3 H 0 1 N N N 26.758 -3.586 26.356 3.764 -1.714 3.338 H3 OHT 41 OHT HO4 HO4 H 0 1 N N N 24.514 -0.858 26.877 4.853 0.485 4.949 HO4 OHT 42 OHT H5 H5 H 0 1 N N N 26.369 0.656 27.341 2.211 1.671 5.436 H5 OHT 43 OHT H6 H6 H 0 1 N N N 28.821 0.843 27.488 0.299 1.758 3.893 H6 OHT 44 OHT H18 H18 H 0 1 N N N 32.915 -2.652 27.167 0.997 2.203 0.605 H18 OHT 45 OHT H19 H19 H 0 1 N N N 34.064 -3.740 25.330 1.369 2.517 -1.804 H19 OHT 46 OHT H231 1H23 H 0 0 N N N 31.943 -3.655 21.100 0.619 -1.205 -3.982 H231 OHT 47 OHT H232 2H23 H 0 0 N N N 32.564 -2.122 21.345 -0.953 -0.383 -4.118 H232 OHT 48 OHT H241 1H24 H 0 0 N N N 34.063 -2.838 19.628 -0.163 -1.011 -6.355 H241 OHT 49 OHT H242 2H24 H 0 0 N N N 35.022 -3.199 20.989 -0.131 0.760 -6.191 H242 OHT 50 OHT H251 1H25 H 0 0 N N N 33.428 -6.180 18.551 3.276 -1.612 -6.250 H251 OHT 51 OHT H252 2H25 H 0 0 N N N 32.339 -4.743 18.925 2.027 -1.919 -5.019 H252 OHT 52 OHT H253 3H25 H 0 0 N N N 33.762 -4.438 18.055 1.664 -2.185 -6.741 H253 OHT 53 OHT H261 1H26 H 0 0 N N N 35.544 -6.360 19.610 2.930 0.140 -7.861 H261 OHT 54 OHT H262 2H26 H 0 0 N N N 36.040 -4.624 19.205 1.295 -0.487 -8.177 H262 OHT 55 OHT H263 3H26 H 0 0 N N N 36.132 -5.092 20.823 1.520 1.215 -7.712 H263 OHT 56 OHT H21 H21 H 0 1 N N N 31.213 -1.975 22.558 -0.522 -1.234 -2.596 H21 OHT 57 OHT H22 H22 H 0 1 N N N 30.085 -0.901 24.404 -0.896 -1.561 -0.189 H22 OHT 58 # 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 OHT C10 C9 SING N N 1 OHT C10 H101 SING N N 2 OHT C10 H102 SING N N 3 OHT C10 H103 SING N N 4 OHT C9 C8 SING N N 5 OHT C9 H91 SING N N 6 OHT C9 H92 SING N N 7 OHT C8 C11 SING N N 8 OHT C8 C7 DOUB N Z 9 OHT C11 C16 SING Y N 10 OHT C11 C12 DOUB Y N 11 OHT C16 C15 DOUB Y N 12 OHT C16 H16 SING N N 13 OHT C15 C14 SING Y N 14 OHT C15 H15 SING N N 15 OHT C14 C13 DOUB Y N 16 OHT C14 H14 SING N N 17 OHT C13 C12 SING Y N 18 OHT C13 H13 SING N N 19 OHT C12 H12 SING N N 20 OHT C7 C1 SING N N 21 OHT C7 C17 SING N N 22 OHT C1 C2 SING Y N 23 OHT C1 C6 DOUB Y N 24 OHT C2 C3 DOUB Y N 25 OHT C2 H2 SING N N 26 OHT C3 C4 SING Y N 27 OHT C3 H3 SING N N 28 OHT C4 O4 SING N N 29 OHT C4 C5 DOUB Y N 30 OHT O4 HO4 SING N N 31 OHT C5 C6 SING Y N 32 OHT C5 H5 SING N N 33 OHT C6 H6 SING N N 34 OHT C17 C18 DOUB Y N 35 OHT C17 C22 SING Y N 36 OHT C18 C19 SING Y N 37 OHT C18 H18 SING N N 38 OHT C19 C20 DOUB Y N 39 OHT C19 H19 SING N N 40 OHT C20 O20 SING N N 41 OHT C20 C21 SING Y N 42 OHT O20 C23 SING N N 43 OHT C23 C24 SING N N 44 OHT C23 H231 SING N N 45 OHT C23 H232 SING N N 46 OHT C24 N24 SING N N 47 OHT C24 H241 SING N N 48 OHT C24 H242 SING N N 49 OHT N24 C25 SING N N 50 OHT N24 C26 SING N N 51 OHT C25 H251 SING N N 52 OHT C25 H252 SING N N 53 OHT C25 H253 SING N N 54 OHT C26 H261 SING N N 55 OHT C26 H262 SING N N 56 OHT C26 H263 SING N N 57 OHT C21 C22 DOUB Y N 58 OHT C21 H21 SING N N 59 OHT C22 H22 SING N N 60 # 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 OHT SMILES ACDLabs 10.04 "O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C" OHT SMILES_CANONICAL CACTVS 3.341 "CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3" OHT SMILES CACTVS 3.341 "CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3" OHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3" OHT SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3" OHT InChI InChI 1.03 "InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-" OHT InChIKey InChI 1.03 TXUZVZSFRXZGTL-QPLCGJKRSA-N # 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 OHT "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol" OHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenyl-but-1-enyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OHT "Create component" 1999-07-08 RCSB OHT "Modify descriptor" 2011-06-04 RCSB #