data_YRL # _chem_comp.id YRL _chem_comp.name "4-(2-hydroxyethyl)phenol" _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 p-tyrosol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-25 _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 138.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YRL _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 4P6T _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 YRL C01 C1 C 0 1 Y N N -2.628 -24.262 14.008 -0.412 0.001 -0.411 C01 YRL 1 YRL C02 C2 C 0 1 Y N N -1.887 -23.093 14.101 0.264 -1.197 -0.275 C02 YRL 2 YRL C03 C3 C 0 1 Y N N -2.134 -25.478 14.475 0.265 1.199 -0.272 C03 YRL 3 YRL C04 C4 C 0 1 Y N N -0.665 -23.131 14.694 1.618 -1.201 0.001 C04 YRL 4 YRL C05 C5 C 0 1 Y N N -0.885 -25.499 15.062 1.619 1.201 0.003 C05 YRL 5 YRL C06 C6 C 0 1 Y N N -0.177 -24.322 15.157 2.299 -0.001 0.141 C06 YRL 6 YRL O07 O1 O 0 1 N N N 1.099 -24.182 15.732 3.631 -0.002 0.413 O07 YRL 7 YRL C08 C7 C 0 1 N N N -3.972 -24.189 13.377 -1.887 0.002 -0.718 C08 YRL 8 YRL C09 C8 C 0 1 N N N -4.574 -25.543 13.270 -2.680 -0.002 0.590 C09 YRL 9 YRL O10 O2 O 0 1 N N N -5.552 -25.480 12.306 -4.079 -0.001 0.299 O10 YRL 10 YRL H021 H1 H 0 0 N N N -2.276 -22.165 13.708 -0.267 -2.131 -0.383 H021 YRL 11 YRL H031 H2 H 0 0 N N N -2.715 -26.383 14.380 -0.265 2.134 -0.379 H031 YRL 12 YRL H041 H3 H 0 0 N N N -0.083 -22.227 14.799 2.145 -2.137 0.108 H041 YRL 13 YRL H051 H4 H 0 0 N N N -0.471 -26.422 15.440 2.148 2.136 0.111 H051 YRL 14 YRL H071 H5 H 0 0 N N N 1.402 -25.028 16.040 4.193 -0.001 -0.374 H071 YRL 15 YRL H082 H6 H 0 0 N N N -3.876 -23.756 12.371 -2.138 0.894 -1.293 H082 YRL 16 YRL H081 H7 H 0 0 N N N -4.625 -23.551 13.990 -2.138 -0.886 -1.298 H081 YRL 17 YRL H092 H8 H 0 0 N N N -5.014 -25.837 14.234 -2.429 -0.894 1.164 H092 YRL 18 YRL H091 H9 H 0 0 N N N -3.806 -26.275 12.980 -2.429 0.886 1.170 H091 YRL 19 YRL H101 H10 H 0 0 N N N -5.959 -26.333 12.211 -4.644 -0.003 1.083 H101 YRL 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 YRL O10 C09 SING N N 1 YRL C09 C08 SING N N 2 YRL C08 C01 SING N N 3 YRL C01 C02 DOUB Y N 4 YRL C01 C03 SING Y N 5 YRL C02 C04 SING Y N 6 YRL C03 C05 DOUB Y N 7 YRL C04 C06 DOUB Y N 8 YRL C05 C06 SING Y N 9 YRL C06 O07 SING N N 10 YRL C02 H021 SING N N 11 YRL C03 H031 SING N N 12 YRL C04 H041 SING N N 13 YRL C05 H051 SING N N 14 YRL O07 H071 SING N N 15 YRL C08 H082 SING N N 16 YRL C08 H081 SING N N 17 YRL C09 H092 SING N N 18 YRL C09 H091 SING N N 19 YRL O10 H101 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 YRL SMILES ACDLabs 12.01 "Oc1ccc(cc1)CCO" YRL InChI InChI 1.03 "InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" YRL InChIKey InChI 1.03 YCCILVSKPBXVIP-UHFFFAOYSA-N YRL SMILES_CANONICAL CACTVS 3.385 "OCCc1ccc(O)cc1" YRL SMILES CACTVS 3.385 "OCCc1ccc(O)cc1" YRL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CCO)O" YRL SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CCO)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 YRL "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-hydroxyethyl)phenol" YRL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(2-hydroxyethyl)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 YRL "Create component" 2014-03-25 RCSB YRL "Initial release" 2014-07-30 RCSB YRL "Modify descriptor" 2014-09-05 RCSB YRL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YRL _pdbx_chem_comp_synonyms.name p-tyrosol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##