data_SS2 # _chem_comp.id SS2 _chem_comp.name "(1R)-1-PHENYLETHANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-PHENYLETHANOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 122.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SS2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZJY _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 SS2 O1 O1 O 0 1 N N N 12.648 8.751 14.013 2.243 -0.742 -0.872 O1 SS2 1 SS2 C1 C1 C 0 1 N N R 13.711 8.359 13.134 1.653 0.382 -0.216 C1 SS2 2 SS2 C2 C2 C 0 1 Y N N 14.895 7.956 13.936 0.164 0.175 -0.108 C2 SS2 3 SS2 C3 C3 C 0 1 Y N N 16.165 8.451 13.631 -0.340 -1.076 0.194 C3 SS2 4 SS2 C4 C4 C 0 1 Y N N 17.271 8.074 14.389 -1.705 -1.265 0.298 C4 SS2 5 SS2 C5 C5 C 0 1 Y N N 17.111 7.198 15.460 -2.567 -0.204 0.091 C5 SS2 6 SS2 C6 C6 C 0 1 Y N N 15.846 6.707 15.764 -2.064 1.046 -0.216 C6 SS2 7 SS2 C7 C7 C 0 1 Y N N 14.744 7.086 15.006 -0.698 1.236 -0.315 C7 SS2 8 SS2 C8 C8 C 0 1 N N N 13.237 7.217 12.237 2.251 0.528 1.184 C8 SS2 9 SS2 HO1 HO1 H 0 1 N N N 11.890 9.008 13.500 3.193 -0.569 -0.921 HO1 SS2 10 SS2 H1 H1 H 0 1 N N N 14.003 9.216 12.483 1.853 1.285 -0.793 H1 SS2 11 SS2 H3 H3 H 0 1 N N N 16.295 9.145 12.784 0.334 -1.905 0.356 H3 SS2 12 SS2 H4 H4 H 0 1 N N N 18.271 8.468 14.141 -2.098 -2.242 0.538 H4 SS2 13 SS2 H5 H5 H 0 1 N N N 17.982 6.894 16.064 -3.634 -0.352 0.170 H5 SS2 14 SS2 H6 H6 H 0 1 N N N 15.716 6.012 16.611 -2.737 1.875 -0.377 H6 SS2 15 SS2 H7 H7 H 0 1 N N N 13.743 6.694 15.255 -0.305 2.212 -0.555 H7 SS2 16 SS2 H81 1H8 H 0 1 N N N 14.063 6.912 11.553 1.801 1.385 1.684 H81 SS2 17 SS2 H82 2H8 H 0 1 N N N 12.838 6.357 12.824 2.051 -0.376 1.760 H82 SS2 18 SS2 H83 3H8 H 0 1 N N N 12.305 7.476 11.681 3.328 0.677 1.106 H83 SS2 19 # # 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 SS2 O1 C1 SING N N 1 SS2 O1 HO1 SING N N 2 SS2 C1 C2 SING N N 3 SS2 C1 C8 SING N N 4 SS2 C1 H1 SING N N 5 SS2 C2 C3 SING Y N 6 SS2 C2 C7 DOUB Y N 7 SS2 C3 C4 DOUB Y N 8 SS2 C3 H3 SING N N 9 SS2 C4 C5 SING Y N 10 SS2 C4 H4 SING N N 11 SS2 C5 C6 DOUB Y N 12 SS2 C5 H5 SING N N 13 SS2 C6 C7 SING Y N 14 SS2 C6 H6 SING N N 15 SS2 C7 H7 SING N N 16 SS2 C8 H81 SING N N 17 SS2 C8 H82 SING N N 18 SS2 C8 H83 SING N N 19 # # 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 SS2 SMILES ACDLabs 10.04 "OC(c1ccccc1)C" SS2 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)c1ccccc1" SS2 SMILES CACTVS 3.341 "C[CH](O)c1ccccc1" SS2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](c1ccccc1)O" SS2 SMILES "OpenEye OEToolkits" 1.5.0 "CC(c1ccccc1)O" SS2 InChI InChI 1.03 "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" SS2 InChIKey InChI 1.03 WAPNOHKVXSQRPX-SSDOTTSWSA-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 SS2 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-1-phenylethanol" SS2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-1-phenylethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SS2 "Create component" 2005-06-13 RCSB SS2 "Modify descriptor" 2011-06-04 RCSB SS2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SS2 _pdbx_chem_comp_synonyms.name 1-PHENYLETHANOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##