data_PEL # _chem_comp.id PEL _chem_comp.name 2-PHENYL-ETHANOL _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-13 _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 122.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PEL _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 1JGM _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 PEL "C1'" C1* C 0 1 Y N N 41.882 -54.756 0.856 -0.000 -0.363 -0.086 "C1'" PEL 1 PEL "C2'" C2* C 0 1 Y N N 42.806 -54.190 -0.072 1.196 -0.195 -0.755 "C2'" PEL 2 PEL "C3'" C3* C 0 1 Y N N 43.524 -53.005 0.229 1.197 0.145 -2.095 "C3'" PEL 3 PEL "C4'" C4* C 0 1 Y N N 43.313 -52.401 1.500 0.000 0.316 -2.765 "C4'" PEL 4 PEL "C5'" C5* C 0 1 Y N N 42.331 -52.898 2.381 -1.196 0.147 -2.096 "C5'" PEL 5 PEL "C6'" C6* C 0 1 Y N N 41.653 -54.110 2.093 -1.197 -0.196 -0.757 "C6'" PEL 6 PEL CA CA C 0 1 N N N 41.280 -56.111 0.592 -0.001 -0.734 1.374 CA PEL 7 PEL C C C 0 1 N N N 41.500 -57.040 1.793 0.000 0.538 2.224 C PEL 8 PEL OXT OXT O 0 1 N N N 42.213 -58.195 1.326 0.000 0.186 3.609 OXT PEL 9 PEL H2 H2 H 0 1 N N N 42.969 -54.680 -1.046 2.131 -0.329 -0.232 H2 PEL 10 PEL H3 H3 H 0 1 N N N 44.224 -52.567 -0.502 2.133 0.277 -2.618 H3 PEL 11 PEL H4 H4 H 0 1 N N N 43.920 -51.533 1.807 0.001 0.583 -3.812 H4 PEL 12 PEL H5 H5 H 0 1 N N N 42.092 -52.336 3.299 -2.131 0.282 -2.619 H5 PEL 13 PEL H6 H6 H 0 1 N N N 40.953 -54.546 2.825 -2.133 -0.328 -0.234 H6 PEL 14 PEL HA1 HA1 H 0 1 N N N 40.202 -56.039 0.315 0.887 -1.323 1.600 HA1 PEL 15 PEL HA2 HA2 H 0 1 N N N 41.664 -56.558 -0.354 -0.892 -1.320 1.600 HA2 PEL 16 PEL H11 H11 H 0 1 N N N 42.008 -56.532 2.646 -0.888 1.127 1.998 H11 PEL 17 PEL H12 H12 H 0 1 N N N 40.552 -57.299 2.319 0.891 1.124 1.998 H12 PEL 18 PEL HXT HXT H 0 1 N N N 42.349 -58.770 2.069 0.001 1.015 4.107 HXT PEL 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 PEL "C1'" "C2'" DOUB Y N 1 PEL "C1'" "C6'" SING Y N 2 PEL "C1'" CA SING N N 3 PEL "C2'" "C3'" SING Y N 4 PEL "C2'" H2 SING N N 5 PEL "C3'" "C4'" DOUB Y N 6 PEL "C3'" H3 SING N N 7 PEL "C4'" "C5'" SING Y N 8 PEL "C4'" H4 SING N N 9 PEL "C5'" "C6'" DOUB Y N 10 PEL "C5'" H5 SING N N 11 PEL "C6'" H6 SING N N 12 PEL CA C SING N N 13 PEL CA HA1 SING N N 14 PEL CA HA2 SING N N 15 PEL C OXT SING N N 16 PEL C H11 SING N N 17 PEL C H12 SING N N 18 PEL OXT HXT 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 PEL SMILES ACDLabs 10.04 OCCc1ccccc1 PEL SMILES_CANONICAL CACTVS 3.341 OCCc1ccccc1 PEL SMILES CACTVS 3.341 OCCc1ccccc1 PEL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCO" PEL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCO" PEL InChI InChI 1.03 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 PEL InChIKey InChI 1.03 WRMNZCZEMHIOCP-UHFFFAOYSA-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 PEL "SYSTEMATIC NAME" ACDLabs 10.04 2-phenylethanol PEL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-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 PEL "Create component" 2000-06-13 RCSB PEL "Modify descriptor" 2011-06-04 RCSB #