data_9N0 # _chem_comp.id 9N0 _chem_comp.name "2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 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 435.578 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9N0 _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 5ZYH _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 9N0 C5 C1 C 0 1 Y N N -33.917 3.714 -7.507 -1.938 0.264 -1.039 C5 9N0 1 9N0 C4 C2 C 0 1 Y N N -35.228 3.231 -7.697 -3.317 0.214 -1.002 C4 9N0 2 9N0 C3 C3 C 0 1 Y N N -36.054 2.950 -6.572 -3.957 -0.860 -0.409 C3 9N0 3 9N0 C6 C4 C 0 1 Y N N -33.352 3.887 -6.210 -1.190 -0.770 -0.479 C6 9N0 4 9N0 C11 C5 C 0 1 Y N N -31.592 5.477 -6.924 0.942 0.352 -1.121 C11 9N0 5 9N0 C10 C6 C 0 1 Y N N -31.982 4.395 -6.073 0.292 -0.725 -0.521 C10 9N0 6 9N0 C1 C7 C 0 1 Y N N -34.179 3.586 -5.058 -1.840 -1.846 0.122 C1 9N0 7 9N0 C8 C8 C 0 1 Y N N -29.762 4.342 -5.016 2.418 -1.711 -0.002 C8 9N0 8 9N0 C12 C9 C 0 1 Y N N -30.277 6.005 -6.836 2.321 0.389 -1.158 C12 9N0 9 9N0 O1 O1 O 0 1 N N N -27.604 5.944 -4.228 5.113 0.216 -1.785 O1 9N0 10 9N0 S1 S1 S 0 1 N N N -27.742 6.158 -5.741 4.819 -0.586 -0.649 S1 9N0 11 9N0 O2 O2 O 0 1 N N N -27.881 7.590 -6.372 5.213 -1.949 -0.594 O2 9N0 12 9N0 C20 C10 C 0 1 N N N -26.395 5.186 -6.561 5.288 0.275 0.877 C20 9N0 13 9N0 C21 C11 C 0 1 N N N -26.394 5.352 -8.089 6.812 0.387 0.951 C21 9N0 14 9N0 O3 O3 O 0 1 N N N -27.580 4.739 -8.577 7.182 1.065 2.153 O3 9N0 15 9N0 C7 C12 C 0 1 Y N N -29.391 5.416 -5.889 3.058 -0.640 -0.600 C7 9N0 16 9N0 C9 C13 C 0 1 Y N N -31.057 3.825 -5.150 1.040 -1.758 0.040 C9 9N0 17 9N0 C23 C14 C 0 1 Y N N -35.539 3.114 -5.241 -3.220 -1.888 0.150 C23 9N0 18 9N0 C24 C15 C 0 1 N N N -36.406 2.793 -4.004 -3.924 -3.054 0.795 C24 9N0 19 9N0 C27 C16 C 0 1 N N N -36.855 4.064 -3.225 -4.808 -3.752 -0.240 C27 9N0 20 9N0 C26 C17 C 0 1 N N N -37.654 1.938 -4.371 -2.887 -4.044 1.329 C26 9N0 21 9N0 C25 C18 C 0 1 N N N -35.481 1.931 -3.152 -4.791 -2.550 1.950 C25 9N0 22 9N0 C13 C19 C 0 1 N N R -35.672 3.125 -9.103 -4.126 1.331 -1.608 C13 9N0 23 9N0 C22 C20 C 0 1 N N N -36.991 3.843 -9.264 -3.376 2.384 -2.425 C22 9N0 24 9N0 C14 C21 C 0 1 N N S -36.808 2.440 -9.820 -3.925 2.738 -1.041 C14 9N0 25 9N0 C18 C22 C 0 1 Y N N -37.724 1.270 -9.502 -2.931 2.900 0.081 C18 9N0 26 9N0 N1 N1 N 0 1 Y N N -37.188 0.196 -8.898 -3.350 2.880 1.331 N1 9N0 27 9N0 C19 C23 C 0 1 Y N N -38.020 -0.841 -8.639 -2.517 3.018 2.344 C19 9N0 28 9N0 C15 C24 C 0 1 Y N N -39.384 -0.902 -8.985 -1.163 3.191 2.127 C15 9N0 29 9N0 C16 C25 C 0 1 Y N N -39.937 0.199 -9.637 -0.685 3.217 0.826 C16 9N0 30 9N0 C17 C26 C 0 1 Y N N -39.083 1.285 -9.891 -1.590 3.063 -0.213 C17 9N0 31 9N0 H1 H1 H 0 1 N N N -33.321 3.961 -8.373 -1.439 1.100 -1.506 H1 9N0 32 9N0 H2 H2 H 0 1 N N N -37.069 2.613 -6.719 -5.036 -0.895 -0.381 H2 9N0 33 9N0 H3 H3 H 0 1 N N N -32.296 5.891 -7.631 0.367 1.153 -1.562 H3 9N0 34 9N0 H4 H4 H 0 1 N N N -33.782 3.713 -4.062 -1.265 -2.650 0.558 H4 9N0 35 9N0 H5 H5 H 0 1 N N N -29.072 3.947 -4.285 2.999 -2.511 0.433 H5 9N0 36 9N0 H6 H6 H 0 1 N N N -29.960 6.824 -7.465 2.826 1.223 -1.623 H6 9N0 37 9N0 H7 H7 H 0 1 N N N -26.533 4.121 -6.322 4.850 1.274 0.880 H7 9N0 38 9N0 H8 H8 H 0 1 N N N -25.425 5.527 -6.169 4.923 -0.285 1.737 H8 9N0 39 9N0 H9 H9 H 0 1 N N N -25.510 4.861 -8.521 7.250 -0.611 0.948 H9 9N0 40 9N0 H10 H10 H 0 1 N N N -26.385 6.420 -8.352 7.178 0.947 0.091 H10 9N0 41 9N0 H11 H11 H 0 1 N N N -27.614 4.822 -9.523 8.137 1.172 2.267 H11 9N0 42 9N0 H12 H12 H 0 1 N N N -31.359 2.983 -4.545 0.541 -2.595 0.507 H12 9N0 43 9N0 H13 H13 H 0 1 N N N -37.466 3.768 -2.360 -4.191 -4.111 -1.063 H13 9N0 44 9N0 H14 H14 H 0 1 N N N -35.968 4.613 -2.876 -5.318 -4.595 0.227 H14 9N0 45 9N0 H15 H15 H 0 1 N N N -37.448 4.710 -3.889 -5.547 -3.047 -0.621 H15 9N0 46 9N0 H16 H16 H 0 1 N N N -38.240 1.734 -3.462 -2.256 -3.547 2.067 H16 9N0 47 9N0 H17 H17 H 0 1 N N N -38.276 2.488 -5.092 -3.396 -4.887 1.796 H17 9N0 48 9N0 H18 H18 H 0 1 N N N -37.328 0.987 -4.818 -2.269 -4.403 0.506 H18 9N0 49 9N0 H19 H19 H 0 1 N N N -36.001 1.637 -2.228 -5.530 -1.845 1.569 H19 9N0 50 9N0 H20 H20 H 0 1 N N N -35.198 1.030 -3.715 -5.300 -3.393 2.417 H20 9N0 51 9N0 H21 H21 H 0 1 N N N -34.577 2.504 -2.898 -4.160 -2.053 2.688 H21 9N0 52 9N0 H22 H22 H 0 1 N N N -34.915 3.503 -9.807 -5.130 1.060 -1.936 H22 9N0 53 9N0 H23 H23 H 0 1 N N N -37.071 4.701 -9.948 -2.297 2.269 -2.525 H23 9N0 54 9N0 H24 H24 H 0 1 N N N -37.638 4.009 -8.390 -3.886 2.806 -3.292 H24 9N0 55 9N0 H25 H25 H 0 1 N N N -36.646 2.494 -10.907 -4.795 3.392 -0.996 H25 9N0 56 9N0 H26 H26 H 0 1 N N N -37.602 -1.693 -8.124 -2.898 2.997 3.354 H26 9N0 57 9N0 H27 H27 H 0 1 N N N -39.981 -1.772 -8.753 -0.486 3.304 2.961 H27 9N0 58 9N0 H28 H28 H 0 1 N N N -40.975 0.216 -9.934 0.368 3.351 0.626 H28 9N0 59 9N0 H29 H29 H 0 1 N N N -39.475 2.155 -10.397 -1.253 3.078 -1.239 H29 9N0 60 # # 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 9N0 C17 C16 DOUB Y N 1 9N0 C17 C18 SING Y N 2 9N0 C14 C18 SING N N 3 9N0 C14 C22 SING N N 4 9N0 C14 C13 SING N N 5 9N0 C16 C15 SING Y N 6 9N0 C18 N1 DOUB Y N 7 9N0 C22 C13 SING N N 8 9N0 C13 C4 SING N N 9 9N0 C15 C19 DOUB Y N 10 9N0 N1 C19 SING Y N 11 9N0 O3 C21 SING N N 12 9N0 C21 C20 SING N N 13 9N0 C4 C5 DOUB Y N 14 9N0 C4 C3 SING Y N 15 9N0 C5 C6 SING Y N 16 9N0 C11 C12 DOUB Y N 17 9N0 C11 C10 SING Y N 18 9N0 C12 C7 SING Y N 19 9N0 C3 C23 DOUB Y N 20 9N0 C20 S1 SING N N 21 9N0 O2 S1 DOUB N N 22 9N0 C6 C10 SING N N 23 9N0 C6 C1 DOUB Y N 24 9N0 C10 C9 DOUB Y N 25 9N0 C7 S1 SING N N 26 9N0 C7 C8 DOUB Y N 27 9N0 S1 O1 DOUB N N 28 9N0 C23 C1 SING Y N 29 9N0 C23 C24 SING N N 30 9N0 C9 C8 SING Y N 31 9N0 C26 C24 SING N N 32 9N0 C24 C27 SING N N 33 9N0 C24 C25 SING N N 34 9N0 C5 H1 SING N N 35 9N0 C3 H2 SING N N 36 9N0 C11 H3 SING N N 37 9N0 C1 H4 SING N N 38 9N0 C8 H5 SING N N 39 9N0 C12 H6 SING N N 40 9N0 C20 H7 SING N N 41 9N0 C20 H8 SING N N 42 9N0 C21 H9 SING N N 43 9N0 C21 H10 SING N N 44 9N0 O3 H11 SING N N 45 9N0 C9 H12 SING N N 46 9N0 C27 H13 SING N N 47 9N0 C27 H14 SING N N 48 9N0 C27 H15 SING N N 49 9N0 C26 H16 SING N N 50 9N0 C26 H17 SING N N 51 9N0 C26 H18 SING N N 52 9N0 C25 H19 SING N N 53 9N0 C25 H20 SING N N 54 9N0 C25 H21 SING N N 55 9N0 C13 H22 SING N N 56 9N0 C22 H23 SING N N 57 9N0 C22 H24 SING N N 58 9N0 C14 H25 SING N N 59 9N0 C19 H26 SING N N 60 9N0 C15 H27 SING N N 61 9N0 C16 H28 SING N N 62 9N0 C17 H29 SING N N 63 # # 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 9N0 InChI InChI 1.03 "InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1" 9N0 InChIKey InChI 1.03 KGSAEQLILKLRSG-ZEQRLZLVSA-N 9N0 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4" 9N0 SMILES CACTVS 3.385 "CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4" 9N0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO" 9N0 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO" # _pdbx_chem_comp_identifier.comp_id 9N0 _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-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]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 9N0 "Create component" 2018-06-03 RCSB 9N0 "Initial release" 2019-02-27 RCSB ##