data_A50 # _chem_comp.id A50 _chem_comp.name "2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H31 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 2018-09-21 _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 437.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A50 _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 6IEZ _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 A50 C12 C1 C 0 1 Y N N -29.878 6.337 -7.462 4.065 1.095 -1.008 C12 A50 1 A50 C13 C2 C 0 1 N N N -36.299 3.066 -5.819 -3.016 -0.595 0.282 C13 A50 2 A50 C14 C3 C 0 1 N N N -36.130 1.524 -5.698 -3.550 -1.462 -0.861 C14 A50 3 A50 C15 C4 C 0 1 Y N N -32.132 0.597 -4.575 -6.453 -4.128 0.666 C15 A50 4 A50 C17 C5 C 0 1 Y N N -34.298 1.457 -3.951 -5.851 -2.434 -0.897 C17 A50 5 A50 C18 C6 C 0 1 Y N N -34.739 1.184 -5.269 -4.592 -2.411 -0.327 C18 A50 6 A50 C19 C7 C 0 1 Y N N -32.638 0.372 -5.861 -5.176 -4.046 1.187 C19 A50 7 A50 C20 C8 C 0 1 N N N -26.366 5.483 -6.335 6.696 0.137 1.253 C20 A50 8 A50 N1 N1 N 0 1 Y N N -33.923 0.658 -6.227 -4.295 -3.203 0.684 N1 A50 9 A50 C5 C9 C 0 1 Y N N -34.060 4.004 -6.527 -0.637 0.023 -0.172 C5 A50 10 A50 C6 C10 C 0 1 Y N N -33.185 4.506 -7.522 0.326 0.902 -0.666 C6 A50 11 A50 C7 C11 C 0 1 Y N N -29.358 5.842 -6.276 4.451 -0.109 -0.446 C7 A50 12 A50 C9 C12 C 0 1 Y N N -31.287 4.500 -5.896 2.159 -0.662 -0.023 C9 A50 13 A50 O2 O1 O 0 1 N N N -27.752 7.842 -6.245 6.758 0.202 -1.413 O2 A50 14 A50 S1 S1 S 0 1 N N N -27.791 6.466 -5.707 6.160 -0.524 -0.349 S1 A50 15 A50 O1 O2 O 0 1 N N N -27.753 6.210 -4.258 6.175 -1.945 -0.332 O1 A50 16 A50 C21 C13 C 0 1 N N N -26.357 5.610 -7.878 8.182 -0.164 1.458 C21 A50 17 A50 O3 O3 O 0 1 N N N -27.174 4.599 -8.455 8.604 0.357 2.720 O3 A50 18 A50 C11 C14 C 0 1 Y N N -31.148 5.886 -7.880 2.727 1.428 -1.082 C11 A50 19 A50 C10 C15 C 0 1 Y N N -31.849 4.957 -7.097 1.765 0.549 -0.589 C10 A50 20 A50 C8 C16 C 0 1 Y N N -30.009 4.916 -5.447 3.499 -0.987 0.040 C8 A50 21 A50 C1 C17 C 0 1 Y N N -33.653 4.665 -8.853 -0.068 2.112 -1.232 C1 A50 22 A50 C23 C18 C 0 1 Y N N -34.960 4.285 -9.233 -1.408 2.435 -1.301 C23 A50 23 A50 C3 C19 C 0 1 Y N N -35.817 3.752 -8.233 -2.360 1.559 -0.810 C3 A50 24 A50 C24 C20 C 0 1 N N N -37.234 3.366 -8.605 -3.822 1.917 -0.888 C24 A50 25 A50 C25 C21 C 0 1 N N N -37.266 1.920 -9.065 -4.261 2.560 0.429 C25 A50 26 A50 C26 C22 C 0 1 N N N -38.725 1.600 -9.390 -5.745 2.923 0.349 C26 A50 27 A50 C27 C23 C 0 1 N N N -38.867 0.092 -9.245 -6.184 3.566 1.666 C27 A50 28 A50 C28 C24 C 0 1 N N N -40.265 -0.283 -9.752 -7.668 3.929 1.586 C28 A50 29 A50 C4 C25 C 0 1 Y N N -35.372 3.619 -6.888 -1.974 0.354 -0.252 C4 A50 30 A50 C16 C26 C 0 1 Y N N -32.969 1.151 -3.586 -6.802 -3.311 -0.398 C16 A50 31 A50 H1 H1 H 0 1 N N N -29.324 7.051 -8.052 4.812 1.777 -1.387 H1 A50 32 A50 H2 H2 H 0 1 N N N -36.058 3.534 -4.853 -3.836 -0.026 0.720 H2 A50 33 A50 H3 H3 H 0 1 N N N -37.340 3.296 -6.088 -2.570 -1.234 1.044 H3 A50 34 A50 H4 H4 H 0 1 N N N -36.843 1.139 -4.954 -3.997 -0.823 -1.623 H4 A50 35 A50 H5 H5 H 0 1 N N N -36.332 1.060 -6.675 -2.730 -2.031 -1.298 H5 A50 36 A50 H6 H6 H 0 1 N N N -31.107 0.348 -4.343 -7.169 -4.823 1.079 H6 A50 37 A50 H7 H7 H 0 1 N N N -34.973 1.896 -3.231 -6.088 -1.782 -1.725 H7 A50 38 A50 H8 H8 H 0 1 N N N -31.977 -0.050 -6.604 -4.896 -4.679 2.016 H8 A50 39 A50 H9 H9 H 0 1 N N N -26.481 4.428 -6.046 6.537 1.215 1.273 H9 A50 40 A50 H10 H10 H 0 1 N N N -25.426 5.877 -5.920 6.118 -0.330 2.051 H10 A50 41 A50 H11 H11 H 0 1 N N N -33.728 3.916 -5.503 -0.336 -0.916 0.267 H11 A50 42 A50 H12 H12 H 0 1 N N N -31.850 3.805 -5.291 1.417 -1.348 0.357 H12 A50 43 A50 H13 H13 H 0 1 N N N -25.326 5.500 -8.246 8.340 -1.242 1.438 H13 A50 44 A50 H14 H14 H 0 1 N N N -26.745 6.599 -8.164 8.760 0.303 0.660 H14 A50 45 A50 H15 H15 H 0 1 N N N -27.163 4.684 -9.401 9.538 0.202 2.917 H15 A50 46 A50 H16 H16 H 0 1 N N N -31.579 6.255 -8.799 2.428 2.368 -1.521 H16 A50 47 A50 H17 H17 H 0 1 N N N -29.568 4.547 -4.533 3.806 -1.926 0.478 H17 A50 48 A50 H18 H18 H 0 1 N N N -32.992 5.088 -9.595 0.673 2.797 -1.616 H18 A50 49 A50 H19 H19 H 0 1 N N N -35.297 4.396 -10.253 -1.715 3.373 -1.740 H19 A50 50 A50 H20 H20 H 0 1 N N N -37.589 4.016 -9.418 -3.980 2.619 -1.706 H20 A50 51 A50 H21 H21 H 0 1 N N N -37.888 3.485 -7.728 -4.407 1.015 -1.065 H21 A50 52 A50 H22 H22 H 0 1 N N N -36.901 1.259 -8.265 -4.102 1.857 1.247 H22 A50 53 A50 H23 H23 H 0 1 N N N -36.640 1.792 -9.961 -3.675 3.462 0.606 H23 A50 54 A50 H24 H24 H 0 1 N N N -38.964 1.909 -10.418 -5.904 3.626 -0.469 H24 A50 55 A50 H25 H25 H 0 1 N N N -39.395 2.116 -8.687 -6.331 2.021 0.172 H25 A50 56 A50 H26 H26 H 0 1 N N N -38.759 -0.197 -8.189 -6.025 2.863 2.484 H26 A50 57 A50 H27 H27 H 0 1 N N N -38.099 -0.418 -9.845 -5.598 4.468 1.843 H27 A50 58 A50 H28 H28 H 0 1 N N N -40.408 -1.370 -9.664 -7.827 4.632 0.768 H28 A50 59 A50 H29 H29 H 0 1 N N N -41.025 0.237 -9.150 -8.254 3.027 1.409 H29 A50 60 A50 H30 H30 H 0 1 N N N -40.365 0.016 -10.806 -7.981 4.387 2.525 H30 A50 61 A50 H31 H31 H 0 1 N N N -32.607 1.335 -2.585 -7.792 -3.356 -0.829 H31 A50 62 # # 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 A50 C28 C27 SING N N 1 A50 C26 C27 SING N N 2 A50 C26 C25 SING N N 3 A50 C23 C1 DOUB Y N 4 A50 C23 C3 SING Y N 5 A50 C25 C24 SING N N 6 A50 C1 C6 SING Y N 7 A50 C24 C3 SING N N 8 A50 O3 C21 SING N N 9 A50 C3 C4 DOUB Y N 10 A50 C11 C12 DOUB Y N 11 A50 C11 C10 SING Y N 12 A50 C21 C20 SING N N 13 A50 C6 C10 SING N N 14 A50 C6 C5 DOUB Y N 15 A50 C12 C7 SING Y N 16 A50 C10 C9 DOUB Y N 17 A50 C4 C5 SING Y N 18 A50 C4 C13 SING N N 19 A50 C20 S1 SING N N 20 A50 C7 S1 SING N N 21 A50 C7 C8 DOUB Y N 22 A50 O2 S1 DOUB N N 23 A50 N1 C19 DOUB Y N 24 A50 N1 C18 SING Y N 25 A50 C9 C8 SING Y N 26 A50 C19 C15 SING Y N 27 A50 C13 C14 SING N N 28 A50 S1 O1 DOUB N N 29 A50 C14 C18 SING N N 30 A50 C18 C17 DOUB Y N 31 A50 C15 C16 DOUB Y N 32 A50 C17 C16 SING Y N 33 A50 C12 H1 SING N N 34 A50 C13 H2 SING N N 35 A50 C13 H3 SING N N 36 A50 C14 H4 SING N N 37 A50 C14 H5 SING N N 38 A50 C15 H6 SING N N 39 A50 C17 H7 SING N N 40 A50 C19 H8 SING N N 41 A50 C20 H9 SING N N 42 A50 C20 H10 SING N N 43 A50 C5 H11 SING N N 44 A50 C9 H12 SING N N 45 A50 C21 H13 SING N N 46 A50 C21 H14 SING N N 47 A50 O3 H15 SING N N 48 A50 C11 H16 SING N N 49 A50 C8 H17 SING N N 50 A50 C1 H18 SING N N 51 A50 C23 H19 SING N N 52 A50 C24 H20 SING N N 53 A50 C24 H21 SING N N 54 A50 C25 H22 SING N N 55 A50 C25 H23 SING N N 56 A50 C26 H24 SING N N 57 A50 C26 H25 SING N N 58 A50 C27 H26 SING N N 59 A50 C27 H27 SING N N 60 A50 C28 H28 SING N N 61 A50 C28 H29 SING N N 62 A50 C28 H30 SING N N 63 A50 C16 H31 SING N N 64 # # 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 A50 SMILES ACDLabs 12.01 "c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3" A50 InChI InChI 1.03 "InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3" A50 InChIKey InChI 1.03 XVDZECBAHSYSPZ-UHFFFAOYSA-N A50 SMILES_CANONICAL CACTVS 3.385 "CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO" A50 SMILES CACTVS 3.385 "CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO" A50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO" A50 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCc1ccc(cc1CCc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO" # # 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 A50 "SYSTEMATIC NAME" ACDLabs 12.01 "2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol" A50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[4-pentyl-3-(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 A50 "Create component" 2018-09-21 RCSB A50 "Initial release" 2019-02-27 RCSB ##