data_9N3 # _chem_comp.id 9N3 _chem_comp.name "2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-03 _chem_comp.pdbx_modified_date 2019-02-22 _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 423.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N3 _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 5ZYG _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 9N3 C2 C1 C 0 1 Y N N -34.791 2.588 -5.412 1.926 2.754 -0.101 C2 9N3 1 9N3 C5 C2 C 0 1 Y N N -32.743 2.674 -7.290 1.335 0.116 0.514 C5 9N3 2 9N3 C4 C3 C 0 1 Y N N -33.934 1.944 -7.568 2.649 0.530 0.434 C4 9N3 3 9N3 C3 C4 C 0 1 Y N N -34.985 1.898 -6.619 2.945 1.847 0.127 C3 9N3 4 9N3 C6 C5 C 0 1 Y N N -32.552 3.425 -6.064 0.305 1.026 0.280 C6 9N3 5 9N3 C11 C6 C 0 1 Y N N -30.607 4.051 -4.631 -1.414 -0.736 0.680 C11 9N3 6 9N3 C10 C7 C 0 1 Y N N -31.245 4.101 -5.873 -1.110 0.587 0.365 C10 9N3 7 9N3 C1 C8 C 0 1 Y N N -33.573 3.280 -5.103 0.609 2.351 -0.023 C1 9N3 8 9N3 C8 C9 C 0 1 Y N N -29.222 5.358 -6.772 -3.454 1.085 0.224 C8 9N3 9 9N3 C12 C10 C 0 1 Y N N -29.322 4.627 -4.475 -2.731 -1.139 0.758 C12 9N3 10 9N3 O2 O1 O 0 1 N N N -26.549 7.068 -5.842 -6.139 0.433 0.988 O2 9N3 11 9N3 S1 S1 S 0 1 N N N -26.982 5.874 -4.993 -5.430 -0.749 0.645 S1 9N3 12 9N3 O1 O2 O 0 1 N N N -26.800 5.889 -3.537 -5.393 -1.863 1.528 O1 9N3 13 9N3 C20 C11 C 0 1 N N N -26.261 4.211 -5.326 -5.855 -1.283 -1.036 C20 9N3 14 9N3 C21 C12 C 0 1 N N N -26.774 3.315 -4.185 -7.308 -1.761 -1.066 C21 9N3 15 9N3 O3 O3 O 0 1 N N N -26.460 1.907 -4.320 -7.643 -2.181 -2.391 O3 9N3 16 9N3 C7 C13 C 0 1 Y N N -28.634 5.313 -5.483 -3.750 -0.231 0.530 C7 9N3 17 9N3 C9 C14 C 0 1 Y N N -30.511 4.767 -6.932 -2.139 1.496 0.131 C9 9N3 18 9N3 C22 C15 C 0 1 N N N -35.875 2.492 -4.340 2.256 4.188 -0.429 C22 9N3 19 9N3 C25 C16 C 0 1 N N N -36.810 1.250 -4.448 3.086 4.239 -1.714 C25 9N3 20 9N3 C24 C17 C 0 1 N N N -35.080 2.330 -3.030 0.961 4.977 -0.627 C24 9N3 21 9N3 C23 C18 C 0 1 N N N -36.720 3.760 -4.403 3.058 4.802 0.720 C23 9N3 22 9N3 C13 C19 C 0 1 N N N -34.175 1.189 -8.879 3.763 -0.451 0.687 C13 9N3 23 9N3 C14 C20 C 0 1 N N N -34.790 2.142 -9.876 4.161 -1.122 -0.629 C14 9N3 24 9N3 C18 C21 C 0 1 Y N N -36.202 2.485 -9.496 5.276 -2.105 -0.375 C18 9N3 25 9N3 C17 C22 C 0 1 Y N N -36.478 3.689 -8.813 5.129 -3.421 -0.768 C17 9N3 26 9N3 C16 C23 C 0 1 Y N N -37.818 3.911 -8.466 6.161 -4.317 -0.531 C16 9N3 27 9N3 N1 N1 N 0 1 Y N N -37.135 1.558 -9.774 6.383 -1.696 0.214 N1 9N3 28 9N3 C19 C24 C 0 1 Y N N -38.412 1.792 -9.453 7.384 -2.520 0.456 C19 9N3 29 9N3 C15 C25 C 0 1 Y N N -38.798 2.963 -8.788 7.307 -3.851 0.096 C15 9N3 30 9N3 H1 H1 H 0 1 N N N -31.949 2.668 -8.022 1.105 -0.910 0.758 H1 9N3 31 9N3 H2 H2 H 0 1 N N N -35.897 1.355 -6.816 3.974 2.166 0.064 H2 9N3 32 9N3 H3 H3 H 0 1 N N N -31.092 3.574 -3.792 -0.619 -1.446 0.858 H3 9N3 33 9N3 H4 H4 H 0 1 N N N -33.436 3.697 -4.116 -0.186 3.062 -0.197 H4 9N3 34 9N3 H5 H5 H 0 1 N N N -28.713 5.823 -7.603 -4.253 1.792 0.055 H5 9N3 35 9N3 H6 H6 H 0 1 N N N -28.840 4.530 -3.513 -2.968 -2.165 0.998 H6 9N3 36 9N3 H7 H7 H 0 1 N N N -26.603 3.830 -6.300 -5.733 -0.446 -1.724 H7 9N3 37 9N3 H8 H8 H 0 1 N N N -25.162 4.258 -5.316 -5.197 -2.098 -1.335 H8 9N3 38 9N3 H9 H9 H 0 1 N N N -26.331 3.674 -3.244 -7.430 -2.598 -0.378 H9 9N3 39 9N3 H10 H10 H 0 1 N N N -27.868 3.417 -4.137 -7.966 -0.946 -0.767 H10 9N3 40 9N3 H11 H11 H 0 1 N N N -26.812 1.431 -3.577 -8.552 -2.498 -2.484 H11 9N3 41 9N3 H12 H12 H 0 1 N N N -30.971 4.819 -7.908 -1.910 2.523 -0.108 H12 9N3 42 9N3 H13 H13 H 0 1 N N N -37.550 1.276 -3.635 2.515 3.801 -2.532 H13 9N3 43 9N3 H14 H14 H 0 1 N N N -37.330 1.266 -5.417 3.325 5.276 -1.951 H14 9N3 44 9N3 H15 H15 H 0 1 N N N -36.210 0.331 -4.369 4.009 3.677 -1.573 H15 9N3 45 9N3 H16 H16 H 0 1 N N N -35.779 2.251 -2.184 0.370 4.940 0.289 H16 9N3 46 9N3 H17 H17 H 0 1 N N N -34.466 1.419 -3.084 1.199 6.014 -0.864 H17 9N3 47 9N3 H18 H18 H 0 1 N N N -34.428 3.204 -2.886 0.390 4.539 -1.446 H18 9N3 48 9N3 H19 H19 H 0 1 N N N -37.509 3.714 -3.638 3.981 4.240 0.861 H19 9N3 49 9N3 H20 H20 H 0 1 N N N -36.081 4.636 -4.218 3.296 5.839 0.483 H20 9N3 50 9N3 H21 H21 H 0 1 N N N -37.179 3.845 -5.399 2.467 4.766 1.636 H21 9N3 51 9N3 H22 H22 H 0 1 N N N -34.859 0.346 -8.701 4.624 0.074 1.102 H22 9N3 52 9N3 H23 H23 H 0 1 N N N -33.219 0.810 -9.270 3.426 -1.210 1.394 H23 9N3 53 9N3 H24 H24 H 0 1 N N N -34.790 1.671 -10.870 3.301 -1.648 -1.043 H24 9N3 54 9N3 H25 H25 H 0 1 N N N -34.192 3.065 -9.907 4.499 -0.364 -1.336 H25 9N3 55 9N3 H26 H26 H 0 1 N N N -35.701 4.399 -8.571 4.222 -3.749 -1.254 H26 9N3 56 9N3 H27 H27 H 0 1 N N N -38.096 4.817 -7.948 6.074 -5.352 -0.826 H27 9N3 57 9N3 H28 H28 H 0 1 N N N -39.163 1.061 -9.713 8.275 -2.148 0.941 H28 9N3 58 9N3 H29 H29 H 0 1 N N N -39.833 3.132 -8.528 8.130 -4.521 0.298 H29 9N3 59 # # 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 9N3 C14 C18 SING N N 1 9N3 C14 C13 SING N N 2 9N3 N1 C18 DOUB Y N 3 9N3 N1 C19 SING Y N 4 9N3 C18 C17 SING Y N 5 9N3 C19 C15 DOUB Y N 6 9N3 C13 C4 SING N N 7 9N3 C17 C16 DOUB Y N 8 9N3 C15 C16 SING Y N 9 9N3 C4 C5 DOUB Y N 10 9N3 C4 C3 SING Y N 11 9N3 C5 C6 SING Y N 12 9N3 C9 C8 DOUB Y N 13 9N3 C9 C10 SING Y N 14 9N3 C8 C7 SING Y N 15 9N3 C3 C2 DOUB Y N 16 9N3 C6 C10 SING N N 17 9N3 C6 C1 DOUB Y N 18 9N3 C10 C11 DOUB Y N 19 9N3 O2 S1 DOUB N N 20 9N3 C7 S1 SING N N 21 9N3 C7 C12 DOUB Y N 22 9N3 C2 C1 SING Y N 23 9N3 C2 C22 SING N N 24 9N3 C20 S1 SING N N 25 9N3 C20 C21 SING N N 26 9N3 S1 O1 DOUB N N 27 9N3 C11 C12 SING Y N 28 9N3 C25 C22 SING N N 29 9N3 C23 C22 SING N N 30 9N3 C22 C24 SING N N 31 9N3 O3 C21 SING N N 32 9N3 C5 H1 SING N N 33 9N3 C3 H2 SING N N 34 9N3 C11 H3 SING N N 35 9N3 C1 H4 SING N N 36 9N3 C8 H5 SING N N 37 9N3 C12 H6 SING N N 38 9N3 C20 H7 SING N N 39 9N3 C20 H8 SING N N 40 9N3 C21 H9 SING N N 41 9N3 C21 H10 SING N N 42 9N3 O3 H11 SING N N 43 9N3 C9 H12 SING N N 44 9N3 C25 H13 SING N N 45 9N3 C25 H14 SING N N 46 9N3 C25 H15 SING N N 47 9N3 C24 H16 SING N N 48 9N3 C24 H17 SING N N 49 9N3 C24 H18 SING N N 50 9N3 C23 H19 SING N N 51 9N3 C23 H20 SING N N 52 9N3 C23 H21 SING N N 53 9N3 C13 H22 SING N N 54 9N3 C13 H23 SING N N 55 9N3 C14 H24 SING N N 56 9N3 C14 H25 SING N N 57 9N3 C17 H26 SING N N 58 9N3 C16 H27 SING N N 59 9N3 C19 H28 SING N N 60 9N3 C15 H29 SING N N 61 # # 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 9N3 InChI InChI 1.03 "InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3" 9N3 InChIKey InChI 1.03 MDYWYEIFJBZYTD-UHFFFAOYSA-N 9N3 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO" 9N3 SMILES CACTVS 3.385 "CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO" 9N3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3" 9N3 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(cc(c1)c2ccc(cc2)S(=O)(=O)CCO)CCc3ccccn3" # _pdbx_chem_comp_identifier.comp_id 9N3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9N3 "Create component" 2018-06-03 RCSB 9N3 "Initial release" 2019-02-27 RCSB ##