data_SS1 # _chem_comp.id SS1 _chem_comp.name 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 "(1S)-1-PHENYL-ETHANOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-30 _chem_comp.pdbx_modified_date 2021-03-01 _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 SS1 _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 1UM5 _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 SS1 O1 O1 O 0 1 N N N 4.049 55.546 16.807 -2.254 0.810 0.804 O1 SS1 1 SS1 C1 C1 C 0 1 N N S 3.253 54.977 17.905 -1.659 -0.373 0.266 C1 SS1 2 SS1 C2 C2 C 0 1 Y N N 4.090 55.119 19.195 -0.172 -0.171 0.132 C2 SS1 3 SS1 C3 C3 C 0 1 Y N N 4.165 54.104 20.147 0.691 -1.230 0.346 C3 SS1 4 SS1 C4 C4 C 0 1 Y N N 4.950 54.226 21.311 2.055 -1.046 0.223 C4 SS1 5 SS1 C5 C5 C 0 1 Y N N 5.691 55.430 21.534 2.557 0.198 -0.113 C5 SS1 6 SS1 C6 C6 C 0 1 Y N N 5.640 56.470 20.575 1.694 1.256 -0.327 C6 SS1 7 SS1 C7 C7 C 0 1 Y N N 4.856 56.338 19.416 0.330 1.071 -0.209 C7 SS1 8 SS1 C8 C8 C 0 1 N N N 2.925 53.520 17.496 -2.260 -0.665 -1.111 C8 SS1 9 SS1 HO1 HO1 H 0 1 N N N 3.496 55.669 16.045 -2.120 1.599 0.261 HO1 SS1 10 SS1 H1 H1 H 0 1 N N N 2.296 55.484 18.098 -1.854 -1.213 0.933 H1 SS1 11 SS1 H3 H3 H 0 1 N N N 3.604 53.195 19.988 0.299 -2.202 0.608 H3 SS1 12 SS1 H4 H4 H 0 1 N N N 4.992 53.419 22.028 2.729 -1.873 0.391 H4 SS1 13 SS1 H5 H5 H 0 1 N N N 6.285 55.544 22.428 3.623 0.342 -0.208 H5 SS1 14 SS1 H6 H6 H 0 1 N N N 6.209 57.374 20.736 2.086 2.228 -0.590 H6 SS1 15 SS1 H7 H7 H 0 1 N N N 4.822 57.138 18.691 -0.345 1.897 -0.380 H7 SS1 16 SS1 H81 1H8 H 0 1 N N N 2.847 53.455 16.401 -2.065 0.175 -1.778 H81 SS1 17 SS1 H82 2H8 H 0 1 N N N 3.725 52.852 17.847 -1.807 -1.567 -1.521 H82 SS1 18 SS1 H83 3H8 H 0 1 N N N 1.969 53.218 17.950 -3.336 -0.810 -1.014 H83 SS1 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 SS1 O1 C1 SING N N 1 SS1 O1 HO1 SING N N 2 SS1 C1 C2 SING N N 3 SS1 C1 C8 SING N N 4 SS1 C1 H1 SING N N 5 SS1 C2 C3 DOUB Y N 6 SS1 C2 C7 SING Y N 7 SS1 C3 C4 SING Y N 8 SS1 C3 H3 SING N N 9 SS1 C4 C5 DOUB Y N 10 SS1 C4 H4 SING N N 11 SS1 C5 C6 SING Y N 12 SS1 C5 H5 SING N N 13 SS1 C6 C7 DOUB Y N 14 SS1 C6 H6 SING N N 15 SS1 C7 H7 SING N N 16 SS1 C8 H81 SING N N 17 SS1 C8 H82 SING N N 18 SS1 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 SS1 SMILES ACDLabs 10.04 "OC(c1ccccc1)C" SS1 InChI InChI 1.03 "InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" SS1 InChIKey InChI 1.03 WAPNOHKVXSQRPX-ZETCQYMHSA-N SS1 SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)c1ccccc1" SS1 SMILES CACTVS 3.385 "C[CH](O)c1ccccc1" SS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C[C@@H](c1ccccc1)O" SS1 SMILES "OpenEye OEToolkits" 1.7.5 "CC(c1ccccc1)O" # # 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 SS1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-1-phenylethanol" SS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S)-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 SS1 "Create component" 2003-09-30 RCSB SS1 "Modify descriptor" 2011-06-04 RCSB SS1 "Modify descriptor" 2012-01-05 RCSB SS1 "Modify coordinates" 2012-01-05 RCSB SS1 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SS1 _pdbx_chem_comp_synonyms.name "(1S)-1-PHENYL-ETHANOL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##