data_HXS # _chem_comp.id HXS _chem_comp.name "4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 270.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXS _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 3CV6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HXS C1 C1 C 0 1 Y N N -13.332 16.788 6.175 -3.784 -0.145 -1.204 C1 HXS 1 HXS C2 C2 C 0 1 Y N N -13.395 16.557 4.797 -4.583 -0.153 -0.070 C2 HXS 2 HXS C3 C3 C 0 1 Y N N -12.769 15.481 4.253 -4.019 0.084 1.175 C3 HXS 3 HXS C4 C4 C 0 1 Y N N -12.089 14.675 5.111 -2.664 0.326 1.283 C4 HXS 4 HXS C5 C5 C 0 1 Y N N -12.007 14.920 6.462 -1.869 0.333 0.152 C5 HXS 5 HXS O16 O16 O 0 1 N N N -14.084 17.357 3.973 -5.917 -0.391 -0.179 O16 HXS 6 HXS C C C 0 1 Y N N -12.644 15.964 7.048 -2.428 0.097 -1.090 C HXS 7 HXS C7 C7 C 0 1 N N R -11.270 13.917 7.178 -0.390 0.598 0.273 C7 HXS 8 HXS C17 C17 C 0 1 N N N -12.278 12.806 7.286 -0.024 1.832 -0.554 C17 HXS 9 HXS C18 C18 C 0 1 N N N -13.161 12.893 6.081 -0.706 3.066 0.041 C18 HXS 10 HXS C8 C8 C 0 1 N N S -10.306 14.114 8.343 0.389 -0.612 -0.245 C8 HXS 11 HXS C19 C19 C 0 1 N N N -9.264 15.146 8.014 0.038 -1.842 0.595 C19 HXS 12 HXS C20 C20 C 0 1 N N N -8.222 14.622 7.038 0.708 -3.079 -0.007 C20 HXS 13 HXS C9 C9 C 0 1 Y N N -9.644 12.811 8.223 1.867 -0.339 -0.143 C9 HXS 14 HXS C14 C14 C 0 1 Y N N -9.785 12.140 7.048 2.651 -0.352 -1.282 C14 HXS 15 HXS C13 C13 C 0 1 Y N N -9.216 10.895 6.915 4.007 -0.102 -1.191 C13 HXS 16 HXS C12 C12 C 0 1 Y N N -8.525 10.276 7.928 4.581 0.163 0.044 C12 HXS 17 HXS O15 O15 O 0 1 N N N -7.986 9.045 7.714 5.915 0.410 0.135 O15 HXS 18 HXS C11 C11 C 0 1 Y N N -8.411 10.959 9.104 3.792 0.175 1.185 C11 HXS 19 HXS C10 C10 C 0 1 Y N N -8.982 12.207 9.253 2.436 -0.071 1.088 C10 HXS 20 HXS H1 H1 H 0 1 N N N -13.844 17.650 6.576 -4.220 -0.333 -2.174 H1 HXS 21 HXS H3 H3 H 0 1 N N N -12.809 15.276 3.193 -4.640 0.079 2.059 H3 HXS 22 HXS H4 H4 H 0 1 N N N -11.591 13.803 4.714 -2.224 0.510 2.253 H4 HXS 23 HXS HO16 HO16 H 0 0 N N N -14.247 18.189 4.402 -6.156 -1.325 -0.113 HO16 HXS 24 HXS H H H 0 1 N N N -12.616 16.139 8.113 -1.806 0.103 -1.972 H HXS 25 HXS H7 H7 H 0 1 N N N -10.340 13.767 6.609 -0.137 0.773 1.318 H7 HXS 26 HXS H17 H17 H 0 1 N N N -11.769 11.831 7.315 1.057 1.972 -0.539 H17 HXS 27 HXS H17A H17A H 0 0 N N N -12.868 12.903 8.209 -0.358 1.693 -1.582 H17A HXS 28 HXS H18 H18 H 0 1 N N N -14.214 12.914 6.398 -1.787 2.926 0.026 H18 HXS 29 HXS H18A H18A H 0 0 N N N -12.928 13.811 5.521 -0.372 3.205 1.069 H18A HXS 30 HXS H18B H18B H 0 0 N N N -12.990 12.017 5.437 -0.445 3.945 -0.548 H18B HXS 31 HXS H8 H8 H 0 1 N N N -10.765 14.411 9.297 0.124 -0.796 -1.287 H8 HXS 32 HXS H19 H19 H 0 1 N N N -9.763 16.015 7.560 0.392 -1.698 1.615 H19 HXS 33 HXS H19A H19A H 0 0 N N N -8.748 15.416 8.947 -1.043 -1.982 0.601 H19A HXS 34 HXS H20 H20 H 0 1 N N N -8.679 14.495 6.046 0.509 -3.944 0.625 H20 HXS 35 HXS H20A H20A H 0 0 N N N -7.391 15.339 6.970 0.309 -3.259 -1.006 H20A HXS 36 HXS H20B H20B H 0 0 N N N -7.842 13.652 7.393 1.784 -2.915 -0.070 H20B HXS 37 HXS H14 H14 H 0 1 N N N -10.337 12.579 6.230 2.204 -0.558 -2.243 H14 HXS 38 HXS H13 H13 H 0 1 N N N -9.317 10.380 5.971 4.619 -0.112 -2.081 H13 HXS 39 HXS HO15 HO15 H 0 0 N N N -7.860 8.912 6.782 6.148 1.344 0.048 HO15 HXS 40 HXS H11 H11 H 0 1 N N N -7.868 10.518 9.927 4.237 0.380 2.147 H11 HXS 41 HXS H10 H10 H 0 1 N N N -8.904 12.715 10.203 1.821 -0.058 1.975 H10 HXS 42 # 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 HXS C1 C2 DOUB Y N 1 HXS C1 C SING Y N 2 HXS C2 C3 SING Y N 3 HXS C2 O16 SING N N 4 HXS C3 C4 DOUB Y N 5 HXS C4 C5 SING Y N 6 HXS C5 C DOUB Y N 7 HXS C5 C7 SING N N 8 HXS C7 C17 SING N N 9 HXS C7 C8 SING N N 10 HXS C17 C18 SING N N 11 HXS C8 C19 SING N N 12 HXS C8 C9 SING N N 13 HXS C19 C20 SING N N 14 HXS C9 C14 DOUB Y N 15 HXS C9 C10 SING Y N 16 HXS C14 C13 SING Y N 17 HXS C13 C12 DOUB Y N 18 HXS C12 O15 SING N N 19 HXS C12 C11 SING Y N 20 HXS C11 C10 DOUB Y N 21 HXS C1 H1 SING N N 22 HXS C3 H3 SING N N 23 HXS C4 H4 SING N N 24 HXS O16 HO16 SING N N 25 HXS C H SING N N 26 HXS C7 H7 SING N N 27 HXS C17 H17 SING N N 28 HXS C17 H17A SING N N 29 HXS C18 H18 SING N N 30 HXS C18 H18A SING N N 31 HXS C18 H18B SING N N 32 HXS C8 H8 SING N N 33 HXS C19 H19 SING N N 34 HXS C19 H19A SING N N 35 HXS C20 H20 SING N N 36 HXS C20 H20A SING N N 37 HXS C20 H20B SING N N 38 HXS C14 H14 SING N N 39 HXS C13 H13 SING N N 40 HXS O15 HO15 SING N N 41 HXS C11 H11 SING N N 42 HXS C10 H10 SING N N 43 # 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 HXS SMILES ACDLabs 10.04 "Oc1ccc(cc1)C(C(c2ccc(O)cc2)CC)CC" HXS SMILES_CANONICAL CACTVS 3.341 "CC[C@H]([C@H](CC)c1ccc(O)cc1)c2ccc(O)cc2" HXS SMILES CACTVS 3.341 "CC[CH]([CH](CC)c1ccc(O)cc1)c2ccc(O)cc2" HXS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](c1ccc(cc1)O)[C@H](CC)c2ccc(cc2)O" HXS SMILES "OpenEye OEToolkits" 1.5.0 "CCC(c1ccc(cc1)O)C(CC)c2ccc(cc2)O" HXS InChI InChI 1.03 "InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+" HXS InChIKey InChI 1.03 PBBGSZCBWVPOOL-HDICACEKSA-N # 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 HXS "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol" HXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXS "Create component" 2008-04-30 PDBJ HXS "Modify aromatic_flag" 2011-06-04 RCSB HXS "Modify descriptor" 2011-06-04 RCSB #