data_0S4 # _chem_comp.id 0S4 _chem_comp.name "N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H39 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-24 _chem_comp.pdbx_modified_date 2012-09-14 _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 457.602 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0S4 _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 4FHI _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 0S4 C1 C1 C 0 1 Y N N 2.420 37.304 37.978 -2.810 -0.293 0.113 C1 0S4 1 0S4 C2 C2 C 0 1 Y N N 1.479 38.366 38.149 -4.049 0.328 0.169 C2 0S4 2 0S4 C3 C3 C 0 1 Y N N 0.052 38.078 38.578 -4.126 1.713 0.211 C3 0S4 3 0S4 C4 C4 C 0 1 Y N N -0.316 36.708 38.806 -2.970 2.469 0.198 C4 0S4 4 0S4 C5 C5 C 0 1 Y N N 0.653 35.585 38.630 -1.737 1.847 0.142 C5 0S4 5 0S4 C6 C6 C 0 1 Y N N 2.021 35.959 38.211 -1.656 0.468 0.100 C6 0S4 6 0S4 C7 C7 C 0 1 N N N 0.187 34.065 38.909 -0.477 2.675 0.127 C7 0S4 7 0S4 C8 C8 C 0 1 Y N N 0.870 32.856 38.066 0.708 1.781 -0.137 C8 0S4 8 0S4 C9 C9 C 0 1 N N N -1.428 33.868 38.715 -0.575 3.731 -0.975 C9 0S4 9 0S4 C10 C10 C 0 1 N N N 0.493 33.908 40.525 -0.304 3.365 1.481 C10 0S4 10 0S4 C11 C11 C 0 1 N N N 1.968 34.035 41.144 -0.352 2.318 2.596 C11 0S4 11 0S4 C12 C12 C 0 1 N N N -2.120 33.964 37.284 -0.888 3.050 -2.309 C12 0S4 12 0S4 C13 C13 C 0 1 Y N N 1.179 31.501 38.673 0.707 0.941 -1.236 C13 0S4 13 0S4 C14 C14 C 0 1 Y N N 1.783 30.446 37.904 1.792 0.121 -1.480 C14 0S4 14 0S4 C15 C15 C 0 1 Y N N 2.109 30.745 36.417 2.882 0.141 -0.622 C15 0S4 15 0S4 C16 C16 C 0 1 N N N 2.093 29.079 38.524 1.791 -0.795 -2.677 C16 0S4 16 0S4 C17 C17 C 0 1 Y N N 1.794 32.073 35.859 2.880 0.985 0.479 C17 0S4 17 0S4 C18 C18 C 0 1 Y N N 1.214 33.051 36.645 1.795 1.807 0.716 C18 0S4 18 0S4 O19 O19 O 0 1 N N N 1.851 39.630 37.932 -5.184 -0.418 0.181 O19 0S4 19 0S4 O22 O22 O 0 1 N N N 4.758 41.919 36.589 -7.760 -4.452 0.141 O22 0S4 20 0S4 C20 C20 C 0 1 N N N 2.572 40.285 38.964 -5.029 -1.837 0.135 C20 0S4 21 0S4 C21 C21 C 0 1 N N N 3.698 41.155 38.451 -6.385 -2.493 0.157 C21 0S4 22 0S4 N23 N23 N 0 1 N N N 4.085 40.908 37.221 -6.485 -3.836 0.120 N23 0S4 23 0S4 O24 O24 O 0 1 N N N 4.207 42.030 39.141 -7.387 -1.811 0.207 O24 0S4 24 0S4 C25 C25 C 0 1 N N N 4.840 29.227 32.508 7.352 -1.396 0.553 C25 0S4 25 0S4 C26 C26 C 0 1 N N N 4.060 30.040 31.454 8.453 -2.368 0.125 C26 0S4 26 0S4 C27 C27 C 0 1 N N N 6.125 30.026 32.806 6.944 -1.692 1.998 C27 0S4 27 0S4 C28 C28 C 0 1 N N N 5.198 27.856 31.919 7.871 0.040 0.454 C28 0S4 28 0S4 C29 C29 C 0 1 N N N 3.481 30.157 34.501 5.037 -0.591 0.065 C29 0S4 29 0S4 O30 O30 O 0 1 N N N 2.681 29.777 35.637 3.950 -0.665 -0.859 O30 0S4 30 0S4 C31 C31 C 0 1 N N R 3.985 28.922 33.770 6.138 -1.563 -0.363 C31 0S4 31 0S4 O32 O32 O 0 1 N N N 4.742 28.172 34.760 5.653 -2.904 -0.270 O32 0S4 32 0S4 C33 C33 C 0 1 N N N -1.018 39.164 38.783 -5.470 2.391 0.271 C33 0S4 33 0S4 H1 H1 H 0 1 N N N 3.433 37.523 37.672 -2.747 -1.371 0.084 H1 0S4 34 0S4 H2 H2 H 0 1 N N N -1.326 36.483 39.115 -3.030 3.547 0.231 H2 0S4 35 0S4 H3 H3 H 0 1 N N N 2.751 35.174 38.076 -0.692 -0.016 0.057 H3 0S4 36 0S4 H4 H4 H 0 1 N N N -1.910 34.632 39.343 -1.369 4.437 -0.733 H4 0S4 37 0S4 H5 H5 H 0 1 N N N -1.666 32.868 39.107 0.373 4.264 -1.053 H5 0S4 38 0S4 H6 H6 H 0 1 N N N -0.115 34.676 41.026 0.657 3.878 1.507 H6 0S4 39 0S4 H7 H7 H 0 1 N N N 0.129 32.910 40.808 -1.106 4.088 1.626 H7 0S4 40 0S4 H8 H8 H 0 1 N N N 1.922 33.894 42.234 -1.289 1.765 2.535 H8 0S4 41 0S4 H9 H9 H 0 1 N N N 2.618 33.266 40.702 0.485 1.629 2.485 H9 0S4 42 0S4 H10 H10 H 0 1 N N N 2.375 35.032 40.920 -0.287 2.816 3.564 H10 0S4 43 0S4 H11 H11 H 0 1 N N N -3.203 33.801 37.388 -1.724 2.364 -2.178 H11 0S4 44 0S4 H12 H12 H 0 1 N N N -1.939 34.961 36.856 -1.150 3.805 -3.050 H12 0S4 45 0S4 H13 H13 H 0 1 N N N -1.696 33.197 36.619 -0.013 2.496 -2.649 H13 0S4 46 0S4 H14 H14 H 0 1 N N N 0.939 31.323 39.711 -0.141 0.926 -1.903 H14 0S4 47 0S4 H15 H15 H 0 1 N N N 3.108 29.089 38.947 2.222 -0.275 -3.532 H15 0S4 48 0S4 H16 H16 H 0 1 N N N 1.366 28.865 39.321 2.382 -1.683 -2.455 H16 0S4 49 0S4 H17 H17 H 0 1 N N N 2.027 28.301 37.749 0.767 -1.088 -2.908 H17 0S4 50 0S4 H18 H18 H 0 1 N N N 2.019 32.284 34.824 3.727 1.002 1.148 H18 0S4 51 0S4 H19 H19 H 0 1 N N N 1.001 34.009 36.195 1.793 2.464 1.573 H19 0S4 52 0S4 H20 H20 H 0 1 N N N 4.963 42.604 37.215 -7.731 -5.418 0.112 H20 0S4 53 0S4 H21 H21 H 0 1 N N N 1.873 40.918 39.530 -4.505 -2.116 -0.780 H21 0S4 54 0S4 H22 H22 H 0 1 N N N 2.998 39.521 39.631 -4.451 -2.168 0.998 H22 0S4 55 0S4 H23 H23 H 0 1 N N N 3.899 40.034 36.773 -5.684 -4.381 0.080 H23 0S4 56 0S4 H24 H24 H 0 1 N N N 3.800 31.025 31.869 8.082 -3.390 0.196 H24 0S4 57 0S4 H25 H25 H 0 1 N N N 4.684 30.173 30.558 8.743 -2.157 -0.904 H25 0S4 58 0S4 H26 H26 H 0 1 N N N 3.140 29.501 31.183 9.317 -2.248 0.778 H26 0S4 59 0S4 H27 H27 H 0 1 N N N 6.725 29.490 33.556 6.574 -2.714 2.069 H27 0S4 60 0S4 H28 H28 H 0 1 N N N 6.710 30.138 31.881 7.808 -1.572 2.651 H28 0S4 61 0S4 H29 H29 H 0 1 N N N 5.857 31.020 33.193 6.160 -0.999 2.304 H29 0S4 62 0S4 H30 H30 H 0 1 N N N 5.755 27.270 32.665 8.736 0.159 1.107 H30 0S4 63 0S4 H31 H31 H 0 1 N N N 4.276 27.322 31.647 8.162 0.251 -0.575 H31 0S4 64 0S4 H32 H32 H 0 1 N N N 5.820 27.993 31.022 7.087 0.732 0.760 H32 0S4 65 0S4 H33 H33 H 0 1 N N N 4.341 30.750 34.845 5.434 0.424 0.080 H33 0S4 66 0S4 H34 H34 H 0 1 N N N 2.871 30.761 33.814 4.685 -0.858 1.062 H34 0S4 67 0S4 H35 H35 H 0 1 N N N 3.115 28.328 33.454 6.428 -1.352 -1.392 H35 0S4 68 0S4 H36 H36 H 0 1 N N N 4.193 28.002 35.517 5.376 -3.161 0.620 H36 0S4 69 0S4 H37 H37 H 0 1 N N N -1.555 39.334 37.838 -5.764 2.525 1.313 H37 0S4 70 0S4 H38 H38 H 0 1 N N N -1.730 38.836 39.555 -5.409 3.364 -0.216 H38 0S4 71 0S4 H39 H39 H 0 1 N N N -0.535 40.099 39.103 -6.211 1.776 -0.238 H39 0S4 72 # 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 0S4 C26 C25 SING N N 1 0S4 C28 C25 SING N N 2 0S4 C25 C27 SING N N 3 0S4 C25 C31 SING N N 4 0S4 C31 C29 SING N N 5 0S4 C31 O32 SING N N 6 0S4 C29 O30 SING N N 7 0S4 O30 C15 SING N N 8 0S4 C17 C15 DOUB Y N 9 0S4 C17 C18 SING Y N 10 0S4 C15 C14 SING Y N 11 0S4 O22 N23 SING N N 12 0S4 C18 C8 DOUB Y N 13 0S4 N23 C21 SING N N 14 0S4 C12 C9 SING N N 15 0S4 C14 C16 SING N N 16 0S4 C14 C13 DOUB Y N 17 0S4 O19 C2 SING N N 18 0S4 O19 C20 SING N N 19 0S4 C1 C2 DOUB Y N 20 0S4 C1 C6 SING Y N 21 0S4 C8 C13 SING Y N 22 0S4 C8 C7 SING N N 23 0S4 C2 C3 SING Y N 24 0S4 C6 C5 DOUB Y N 25 0S4 C21 C20 SING N N 26 0S4 C21 O24 DOUB N N 27 0S4 C3 C33 SING N N 28 0S4 C3 C4 DOUB Y N 29 0S4 C5 C4 SING Y N 30 0S4 C5 C7 SING N N 31 0S4 C9 C7 SING N N 32 0S4 C7 C10 SING N N 33 0S4 C10 C11 SING N N 34 0S4 C1 H1 SING N N 35 0S4 C4 H2 SING N N 36 0S4 C6 H3 SING N N 37 0S4 C9 H4 SING N N 38 0S4 C9 H5 SING N N 39 0S4 C10 H6 SING N N 40 0S4 C10 H7 SING N N 41 0S4 C11 H8 SING N N 42 0S4 C11 H9 SING N N 43 0S4 C11 H10 SING N N 44 0S4 C12 H11 SING N N 45 0S4 C12 H12 SING N N 46 0S4 C12 H13 SING N N 47 0S4 C13 H14 SING N N 48 0S4 C16 H15 SING N N 49 0S4 C16 H16 SING N N 50 0S4 C16 H17 SING N N 51 0S4 C17 H18 SING N N 52 0S4 C18 H19 SING N N 53 0S4 O22 H20 SING N N 54 0S4 C20 H21 SING N N 55 0S4 C20 H22 SING N N 56 0S4 N23 H23 SING N N 57 0S4 C26 H24 SING N N 58 0S4 C26 H25 SING N N 59 0S4 C26 H26 SING N N 60 0S4 C27 H27 SING N N 61 0S4 C27 H28 SING N N 62 0S4 C27 H29 SING N N 63 0S4 C28 H30 SING N N 64 0S4 C28 H31 SING N N 65 0S4 C28 H32 SING N N 66 0S4 C29 H33 SING N N 67 0S4 C29 H34 SING N N 68 0S4 C31 H35 SING N N 69 0S4 O32 H36 SING N N 70 0S4 C33 H37 SING N N 71 0S4 C33 H38 SING N N 72 0S4 C33 H39 SING N N 73 # 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 0S4 SMILES ACDLabs 12.01 "O=C(NO)COc1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)c(c2)C)(CC)CC" 0S4 InChI InChI 1.03 "InChI=1S/C27H39NO5/c1-8-27(9-2,21-11-13-23(19(4)15-21)33-17-25(30)28-31)20-10-12-22(18(3)14-20)32-16-24(29)26(5,6)7/h10-15,24,29,31H,8-9,16-17H2,1-7H3,(H,28,30)/t24-/m0/s1" 0S4 InChIKey InChI 1.03 HLEDBIQBAUIWNJ-DEOSSOPVSA-N 0S4 SMILES_CANONICAL CACTVS 3.370 "CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2" 0S4 SMILES CACTVS 3.370 "CCC(CC)(c1ccc(OC[CH](O)C(C)(C)C)c(C)c1)c2ccc(OCC(=O)NO)c(C)c2" 0S4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)NO" 0S4 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2ccc(c(c2)C)OCC(=O)NO" # 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 0S4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-hydroxy-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}acetamide" 0S4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-[3-[4-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-3-methyl-phenyl]pentan-3-yl]-2-methyl-phenoxy]-N-oxidanyl-ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0S4 "Create component" 2012-08-24 RCSB 0S4 "Initial release" 2012-09-14 RCSB #