data_H48 # _chem_comp.id H48 _chem_comp.name "4-[1-(4-hydroxyphenyl)ethyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-15 _chem_comp.pdbx_modified_date 2019-06-28 _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 214.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H48 _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 6I64 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H48 CAA C1 C 0 1 N N N 48.067 -29.821 -96.222 -0.006 2.504 -1.190 CAA H48 1 H48 CAD C2 C 0 1 Y N N 47.000 -25.523 -96.839 -3.177 -0.059 1.207 CAD H48 2 H48 CAE C3 C 0 1 Y N N 48.817 -25.519 -95.241 -2.660 -0.816 -1.013 CAE H48 3 H48 CAF C4 C 0 1 Y N N 49.626 -28.858 -100.579 3.186 -0.043 1.197 CAF H48 4 H48 CAG C5 C 0 1 Y N N 47.432 -29.816 -100.285 2.673 -0.793 -1.026 CAG H48 5 H48 CAH C6 C 0 1 Y N N 47.352 -26.826 -97.233 -2.050 0.741 1.193 CAH H48 6 H48 CAI C7 C 0 1 Y N N 49.162 -26.815 -95.641 -1.532 -0.018 -1.020 CAI H48 7 H48 CAJ C8 C 0 1 Y N N 49.731 -28.645 -99.215 2.056 0.751 1.188 CAJ H48 8 H48 CAK C9 C 0 1 Y N N 47.544 -29.603 -98.912 1.537 -0.007 -1.026 CAK H48 9 H48 CAL C10 C 0 1 Y N N 47.735 -24.864 -95.842 -3.483 -0.842 0.104 CAL H48 10 H48 CAM C11 C 0 1 Y N N 48.487 -29.441 -101.110 3.498 -0.817 0.090 CAM H48 11 H48 CAN C12 C 0 1 Y N N 48.438 -27.472 -96.634 -1.229 0.762 0.082 CAN H48 12 H48 CAO C13 C 0 1 Y N N 48.689 -29.005 -98.375 1.232 0.769 0.077 CAO H48 13 H48 CAP C14 C 0 1 N N N 48.836 -28.776 -97.003 -0.001 1.635 0.069 CAP H48 14 H48 OAB O1 O 0 1 N N N 47.401 -23.590 -95.445 -4.587 -1.635 0.117 OAB H48 15 H48 OAC O2 O 0 1 N N N 48.419 -29.630 -102.439 4.610 -1.599 0.097 OAC H48 16 H48 H1 H1 H 0 1 N N N 48.186 -29.636 -95.144 -0.898 3.131 -1.196 H1 H48 17 H48 H2 H2 H 0 1 N N N 47.001 -29.766 -96.487 0.882 3.136 -1.199 H2 H48 18 H48 H3 H3 H 0 1 N N N 48.455 -30.821 -96.467 -0.005 1.865 -2.073 H3 H48 19 H48 H4 H4 H 0 1 N N N 46.161 -25.028 -97.305 -3.815 -0.078 2.078 H4 H48 20 H48 H5 H5 H 0 1 N N N 49.386 -25.024 -94.468 -2.897 -1.424 -1.873 H5 H48 21 H48 H6 H6 H 0 1 N N N 50.436 -28.568 -101.232 3.829 -0.057 2.065 H6 H48 22 H48 H7 H7 H 0 1 N N N 46.542 -30.264 -100.701 2.911 -1.399 -1.887 H7 H48 23 H48 H8 H8 H 0 1 N N N 46.782 -27.329 -98.000 -1.812 1.351 2.052 H8 H48 24 H48 H9 H9 H 0 1 N N N 50.000 -27.312 -95.174 -0.887 -0.003 -1.885 H9 H48 25 H48 H10 H10 H 0 1 N N N 50.625 -28.198 -98.806 1.815 1.357 2.048 H10 H48 26 H48 H11 H11 H 0 1 N N N 46.739 -29.902 -98.257 0.888 0.002 -1.888 H11 H48 27 H48 H12 H12 H 0 1 N N N 49.898 -28.898 -96.743 -0.002 2.275 0.952 H12 H48 28 H48 H13 H13 H 0 1 N N N 48.000 -23.302 -94.767 -5.385 -1.203 -0.216 H13 H48 29 H48 H14 H14 H 0 1 N N N 47.589 -30.035 -102.660 4.461 -2.493 0.433 H14 H48 30 # # 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 H48 OAC CAM SING N N 1 H48 CAM CAF DOUB Y N 2 H48 CAM CAG SING Y N 3 H48 CAF CAJ SING Y N 4 H48 CAG CAK DOUB Y N 5 H48 CAJ CAO DOUB Y N 6 H48 CAK CAO SING Y N 7 H48 CAO CAP SING N N 8 H48 CAH CAD DOUB Y N 9 H48 CAH CAN SING Y N 10 H48 CAP CAN SING N N 11 H48 CAP CAA SING N N 12 H48 CAD CAL SING Y N 13 H48 CAN CAI DOUB Y N 14 H48 CAL OAB SING N N 15 H48 CAL CAE DOUB Y N 16 H48 CAI CAE SING Y N 17 H48 CAA H1 SING N N 18 H48 CAA H2 SING N N 19 H48 CAA H3 SING N N 20 H48 CAD H4 SING N N 21 H48 CAE H5 SING N N 22 H48 CAF H6 SING N N 23 H48 CAG H7 SING N N 24 H48 CAH H8 SING N N 25 H48 CAI H9 SING N N 26 H48 CAJ H10 SING N N 27 H48 CAK H11 SING N N 28 H48 CAP H12 SING N N 29 H48 OAB H13 SING N N 30 H48 OAC H14 SING N N 31 # # 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 H48 InChI InChI 1.03 "InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3" H48 InChIKey InChI 1.03 HCNHNBLSNVSJTJ-UHFFFAOYSA-N H48 SMILES_CANONICAL CACTVS 3.385 "CC(c1ccc(O)cc1)c2ccc(O)cc2" H48 SMILES CACTVS 3.385 "CC(c1ccc(O)cc1)c2ccc(O)cc2" H48 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)O)c2ccc(cc2)O" H48 SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)O)c2ccc(cc2)O" # _pdbx_chem_comp_identifier.comp_id H48 _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 "4-[1-(4-hydroxyphenyl)ethyl]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 H48 "Create component" 2018-11-15 EBI H48 "Initial release" 2019-07-03 RCSB ##