data_FEH # _chem_comp.id FEH _chem_comp.name "(1R)-1-phenylethane-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-27 _chem_comp.pdbx_modified_date 2014-07-11 _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 138.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FEH _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 3WLF _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 FEH C4 C4 C 0 1 Y N N -32.421 11.642 -4.675 0.868 -1.064 0.314 C4 FEH 1 FEH C5 C5 C 0 1 Y N N -33.564 11.467 -5.529 2.226 -1.067 0.573 C5 FEH 2 FEH C6 C6 C 0 1 Y N N -33.426 10.729 -6.757 2.987 0.052 0.290 C6 FEH 3 FEH C7 C7 C 0 1 Y N N -32.162 10.167 -7.139 2.390 1.174 -0.253 C7 FEH 4 FEH C8 C8 C 0 1 Y N N -31.016 10.340 -6.289 1.032 1.177 -0.513 C8 FEH 5 FEH C2 C2 C 0 1 Y N N -31.137 11.080 -5.052 0.273 0.056 -0.235 C2 FEH 6 FEH C1 C1 C 0 1 N N R -29.967 11.207 -4.270 -1.208 0.060 -0.518 C1 FEH 7 FEH O1 O1 O 0 1 N N N -29.807 12.628 -4.386 -1.614 -1.243 -0.944 O1 FEH 8 FEH C3 C3 C 0 1 N N N -30.006 10.709 -2.805 -1.969 0.442 0.752 C3 FEH 9 FEH O2 O2 O 0 1 N N N -28.877 10.336 -2.004 -3.362 0.559 0.456 O2 FEH 10 FEH H1 H1 H 0 1 N N N -32.518 12.193 -3.751 0.274 -1.938 0.535 H1 FEH 11 FEH H2 H2 H 0 1 N N N -34.520 11.886 -5.251 2.693 -1.944 0.998 H2 FEH 12 FEH H3 H3 H 0 1 N N N -34.284 10.597 -7.399 4.048 0.049 0.493 H3 FEH 13 FEH H4 H4 H 0 1 N N N -32.072 9.615 -8.063 2.984 2.048 -0.474 H4 FEH 14 FEH H5 H5 H 0 1 N N N -30.064 9.917 -6.574 0.566 2.054 -0.937 H5 FEH 15 FEH H6 H6 H 0 1 N N N -29.129 10.704 -4.775 -1.425 0.783 -1.304 H6 FEH 16 FEH H7 H7 H 0 1 N N N -29.037 12.901 -3.901 -1.450 -1.938 -0.292 H7 FEH 17 FEH H8 H8 H 0 1 N N N -30.504 11.513 -2.242 -1.822 -0.328 1.510 H8 FEH 18 FEH H9 H9 H 0 1 N N N -30.652 9.819 -2.822 -1.596 1.395 1.126 H9 FEH 19 FEH H10 H10 H 0 1 N N N -29.174 10.067 -1.143 -3.908 0.800 1.217 H10 FEH 20 # 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 FEH C7 C6 DOUB Y N 1 FEH C7 C8 SING Y N 2 FEH C6 C5 SING Y N 3 FEH C8 C2 DOUB Y N 4 FEH C5 C4 DOUB Y N 5 FEH C2 C4 SING Y N 6 FEH C2 C1 SING N N 7 FEH O1 C1 SING N N 8 FEH C1 C3 SING N N 9 FEH C3 O2 SING N N 10 FEH C4 H1 SING N N 11 FEH C5 H2 SING N N 12 FEH C6 H3 SING N N 13 FEH C7 H4 SING N N 14 FEH C8 H5 SING N N 15 FEH C1 H6 SING N N 16 FEH O1 H7 SING N N 17 FEH C3 H8 SING N N 18 FEH C3 H9 SING N N 19 FEH O2 H10 SING N N 20 # 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 FEH SMILES ACDLabs 12.01 "OC(c1ccccc1)CO" FEH InChI InChI 1.03 "InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1" FEH InChIKey InChI 1.03 PWMWNFMRSKOCEY-QMMMGPOBSA-N FEH SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)c1ccccc1" FEH SMILES CACTVS 3.385 "OC[CH](O)c1ccccc1" FEH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@H](CO)O" FEH SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(CO)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 FEH "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-1-phenylethane-1,2-diol" FEH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-1-phenylethane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FEH "Create component" 2013-11-27 PDBJ FEH "Initial release" 2014-07-16 RCSB #