data_B8X # _chem_comp.id B8X _chem_comp.name "2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 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 2019-01-24 _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 421.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B8X _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 6J81 _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 B8X C5 C1 C 0 1 Y N N -34.290 3.825 -6.310 1.832 0.628 0.796 C5 B8X 1 B8X C4 C2 C 0 1 Y N N -35.549 3.324 -6.627 3.197 0.796 0.684 C4 B8X 2 B8X C3 C3 C 0 1 Y N N -36.030 3.458 -7.973 3.713 1.691 -0.236 C3 B8X 3 B8X C6 C4 C 0 1 Y N N -33.472 4.422 -7.306 0.973 1.358 -0.023 C6 B8X 4 B8X C11 C5 C 0 1 Y N N -31.418 5.820 -7.758 -1.354 1.907 -0.730 C11 B8X 5 B8X C10 C6 C 0 1 Y N N -32.140 4.909 -6.930 -0.495 1.178 0.089 C10 B8X 6 B8X C1 C7 C 0 1 Y N N -33.971 4.557 -8.623 1.499 2.258 -0.948 C1 B8X 7 B8X C8 C8 C 0 1 Y N N -30.289 4.878 -5.303 -2.388 0.114 1.114 C8 B8X 8 B8X C12 C9 C 0 1 Y N N -30.129 6.237 -7.339 -2.719 1.735 -0.622 C12 B8X 9 B8X O1 O1 O 0 1 N N N -27.899 6.059 -4.166 -5.519 1.860 -0.022 O1 B8X 10 B8X S1 S1 S 0 1 N N N -28.023 6.381 -5.596 -4.979 0.626 0.431 S1 B8X 11 B8X O2 O2 O 0 1 N N N -27.946 7.678 -6.258 -5.177 0.187 1.768 O2 B8X 12 B8X C20 C10 C 0 1 N N N -26.656 5.319 -6.248 -5.362 -0.705 -0.739 C20 B8X 13 B8X C21 C11 C 0 1 N N N -26.511 5.518 -7.787 -6.865 -0.988 -0.716 C21 B8X 14 B8X O3 O3 O 0 1 N N N -27.416 4.586 -8.406 -7.167 -2.037 -1.638 O3 B8X 15 B8X C7 C12 C 0 1 Y N N -29.630 5.806 -6.139 -3.235 0.841 0.298 C7 B8X 16 B8X C9 C13 C 0 1 Y N N -31.564 4.453 -5.727 -1.021 0.278 1.014 C9 B8X 17 B8X C24 C14 C 0 1 N N N -37.415 2.894 -8.263 5.205 1.870 -0.354 C24 B8X 18 B8X C25 C15 C 0 1 N N N -37.318 1.696 -9.252 5.774 0.802 -1.291 C25 B8X 19 B8X C26 C16 C 0 1 N N N -38.663 1.067 -9.618 7.288 0.984 -1.411 C26 B8X 20 B8X C23 C17 C 0 1 Y N N -35.257 4.051 -8.995 2.865 2.422 -1.048 C23 B8X 21 B8X C13 C18 C 0 1 N N S -36.395 2.691 -5.529 4.128 0.004 1.566 C13 B8X 22 B8X C30 C19 C 0 1 N N N -36.875 1.282 -5.664 3.502 -0.814 2.697 C30 B8X 23 B8X C14 C20 C 0 1 N N R -35.854 1.625 -4.577 4.069 -1.521 1.465 C14 B8X 24 B8X C18 C21 C 0 1 Y N N -34.430 1.110 -4.725 3.086 -2.117 0.490 C18 B8X 25 B8X N1 N1 N 0 1 Y N N -34.154 0.553 -5.970 3.487 -2.447 -0.722 N1 B8X 26 B8X C19 C22 C 0 1 Y N N -32.877 0.116 -6.209 2.662 -2.970 -1.607 C19 B8X 27 B8X C15 C23 C 0 1 Y N N -31.840 0.196 -5.225 1.335 -3.193 -1.292 C15 B8X 28 B8X C16 C24 C 0 1 Y N N -32.118 0.744 -3.935 0.876 -2.859 -0.027 C16 B8X 29 B8X C17 C25 C 0 1 Y N N -33.428 1.208 -3.698 1.774 -2.315 0.879 C17 B8X 30 B8X H1 H1 H 0 1 N N N -33.930 3.759 -5.294 1.430 -0.071 1.515 H1 B8X 31 B8X H2 H2 H 0 1 N N N -31.843 6.183 -8.682 -0.952 2.609 -1.446 H2 B8X 32 B8X H3 H3 H 0 1 N N N -33.366 5.055 -9.367 0.837 2.826 -1.586 H3 B8X 33 B8X H4 H4 H 0 1 N N N -29.841 4.514 -4.390 -2.796 -0.583 1.831 H4 B8X 34 B8X H5 H5 H 0 1 N N N -29.542 6.893 -7.965 -3.386 2.301 -1.256 H5 B8X 35 B8X H6 H6 H 0 1 N N N -26.883 4.264 -6.037 -5.065 -0.403 -1.744 H6 B8X 36 B8X H7 H7 H 0 1 N N N -25.713 5.597 -5.755 -4.819 -1.606 -0.455 H7 B8X 37 B8X H8 H8 H 0 1 N N N -25.478 5.310 -8.101 -7.163 -1.291 0.288 H8 B8X 38 B8X H9 H9 H 0 1 N N N -26.778 6.548 -8.064 -7.409 -0.087 -1.000 H9 B8X 39 B8X H10 H10 H 0 1 N N N -27.362 4.671 -9.351 -8.105 -2.270 -1.676 H10 B8X 40 B8X H11 H11 H 0 1 N N N -32.116 3.758 -5.112 -0.360 -0.291 1.652 H11 B8X 41 B8X H12 H12 H 0 1 N N N -38.041 3.681 -8.708 5.422 2.859 -0.756 H12 B8X 42 B8X H13 H13 H 0 1 N N N -37.871 2.551 -7.322 5.662 1.770 0.631 H13 B8X 43 B8X H14 H14 H 0 1 N N N -36.689 0.920 -8.791 5.557 -0.187 -0.888 H14 B8X 44 B8X H15 H15 H 0 1 N N N -36.842 2.052 -10.177 5.317 0.902 -2.275 H15 B8X 45 B8X H16 H16 H 0 1 N N N -38.500 0.233 -10.317 7.694 0.223 -2.078 H16 B8X 46 B8X H17 H17 H 0 1 N N N -39.152 0.692 -8.707 7.505 1.973 -1.813 H17 B8X 47 B8X H18 H18 H 0 1 N N N -39.304 1.824 -10.093 7.745 0.884 -0.426 H18 B8X 48 B8X H19 H19 H 0 1 N N N -35.619 4.120 -10.010 3.273 3.119 -1.765 H19 B8X 49 B8X H20 H20 H 0 1 N N N -37.118 3.379 -5.067 5.101 0.459 1.752 H20 B8X 50 B8X H21 H21 H 0 1 N N N -37.908 1.026 -5.385 4.064 -0.898 3.628 H21 B8X 51 B8X H22 H22 H 0 1 N N N -36.570 0.680 -6.532 2.418 -0.780 2.804 H22 B8X 52 B8X H23 H23 H 0 1 N N N -36.246 1.660 -3.550 5.003 -2.070 1.584 H23 B8X 53 B8X H24 H24 H 0 1 N N N -32.644 -0.305 -7.176 3.028 -3.228 -2.590 H24 B8X 54 B8X H25 H25 H 0 1 N N N -30.847 -0.158 -5.458 0.664 -3.622 -2.022 H25 B8X 55 B8X H26 H26 H 0 1 N N N -31.355 0.800 -3.172 -0.156 -3.021 0.247 H26 B8X 56 B8X H27 H27 H 0 1 N N N -33.680 1.639 -2.740 1.452 -2.047 1.874 H27 B8X 57 # # 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 B8X C26 C25 SING N N 1 B8X C25 C24 SING N N 2 B8X C23 C1 DOUB Y N 3 B8X C23 C3 SING Y N 4 B8X C1 C6 SING Y N 5 B8X O3 C21 SING N N 6 B8X C24 C3 SING N N 7 B8X C3 C4 DOUB Y N 8 B8X C21 C20 SING N N 9 B8X C11 C12 DOUB Y N 10 B8X C11 C10 SING Y N 11 B8X C12 C7 SING Y N 12 B8X C6 C10 SING N N 13 B8X C6 C5 DOUB Y N 14 B8X C10 C9 DOUB Y N 15 B8X C4 C5 SING Y N 16 B8X C4 C13 SING N N 17 B8X O2 S1 DOUB N N 18 B8X C20 S1 SING N N 19 B8X C19 N1 DOUB Y N 20 B8X C19 C15 SING Y N 21 B8X C7 S1 SING N N 22 B8X C7 C8 DOUB Y N 23 B8X N1 C18 SING Y N 24 B8X C9 C8 SING Y N 25 B8X C30 C13 SING N N 26 B8X C30 C14 SING N N 27 B8X S1 O1 DOUB N N 28 B8X C13 C14 SING N N 29 B8X C15 C16 DOUB Y N 30 B8X C18 C14 SING N N 31 B8X C18 C17 DOUB Y N 32 B8X C16 C17 SING Y N 33 B8X C5 H1 SING N N 34 B8X C11 H2 SING N N 35 B8X C1 H3 SING N N 36 B8X C8 H4 SING N N 37 B8X C12 H5 SING N N 38 B8X C20 H6 SING N N 39 B8X C20 H7 SING N N 40 B8X C21 H8 SING N N 41 B8X C21 H9 SING N N 42 B8X O3 H10 SING N N 43 B8X C9 H11 SING N N 44 B8X C24 H12 SING N N 45 B8X C24 H13 SING N N 46 B8X C25 H14 SING N N 47 B8X C25 H15 SING N N 48 B8X C26 H16 SING N N 49 B8X C26 H17 SING N N 50 B8X C26 H18 SING N N 51 B8X C23 H19 SING N N 52 B8X C13 H20 SING N N 53 B8X C30 H21 SING N N 54 B8X C30 H22 SING N N 55 B8X C14 H23 SING N N 56 B8X C19 H24 SING N N 57 B8X C15 H25 SING N N 58 B8X C16 H26 SING N N 59 B8X C17 H27 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 B8X InChI InChI 1.03 "InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1" B8X InChIKey InChI 1.03 OOMBYXBTLUCTCM-DNQXCXABSA-N B8X SMILES_CANONICAL CACTVS 3.385 "CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO" B8X SMILES CACTVS 3.385 "CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO" B8X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO" B8X SMILES "OpenEye OEToolkits" 2.0.6 "CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO" # _pdbx_chem_comp_identifier.comp_id B8X _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-[4-propyl-3-[(1~{S},2~{R})-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 B8X "Create component" 2019-01-24 RCSB B8X "Initial release" 2019-02-27 RCSB ##