data_2A9 # _chem_comp.id 2A9 _chem_comp.name "5-(HYDROXYMETHYL)-2-METHOXYPHENOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _chem_comp.pdbx_modified_date 2011-06-10 _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 154.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2A9 _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 2YEA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 2A9 O7 O7 O 0 1 N N N 64.645 32.102 28.570 3.592 0.264 -0.805 O7 2A9 1 2A9 C11 C11 C 0 1 N N N 65.324 32.288 27.336 2.969 0.197 0.479 C11 2A9 2 2A9 C6 C6 C 0 1 Y N N 64.736 33.055 26.323 1.472 0.154 0.309 C6 2A9 3 2A9 C1 C1 C 0 1 Y N N 63.354 33.188 26.264 0.826 -1.062 0.188 C1 2A9 4 2A9 C2 C2 C 0 1 Y N N 62.771 33.949 25.258 -0.550 -1.103 0.031 C2 2A9 5 2A9 C3 C3 C 0 1 Y N N 63.570 34.577 24.310 -1.279 0.082 -0.003 C3 2A9 6 2A9 O8 O8 O 0 1 N N N 61.528 34.068 25.205 -1.187 -2.299 -0.089 O8 2A9 7 2A9 C5 C5 C 0 1 Y N N 65.536 33.683 25.375 0.747 1.331 0.280 C5 2A9 8 2A9 C4 C4 C 0 1 Y N N 64.953 34.445 24.369 -0.626 1.297 0.119 C4 2A9 9 2A9 O6 O6 O 0 1 N N N 63.013 35.306 23.348 -2.630 0.047 -0.157 O6 2A9 10 2A9 C10 C10 C 0 1 N N N 63.768 36.315 22.693 -3.312 1.302 -0.184 C10 2A9 11 2A9 H7 H7 H 0 1 N N N 65.174 31.562 29.145 4.558 0.294 -0.772 H7 2A9 12 2A9 H111 H111 H 0 0 N N N 66.274 32.784 27.582 3.301 -0.702 0.998 H111 2A9 13 2A9 H112 H112 H 0 0 N N N 65.469 31.283 26.913 3.243 1.076 1.062 H112 2A9 14 2A9 H1 H1 H 0 1 N N N 62.733 32.700 27.000 1.394 -1.980 0.214 H1 2A9 15 2A9 H5 H5 H 0 1 N N N 66.610 33.579 25.420 1.255 2.279 0.380 H5 2A9 16 2A9 H8 H8 H 0 1 N N N 61.293 34.615 24.465 -1.470 -2.680 0.754 H8 2A9 17 2A9 H4 H4 H 0 1 N N N 65.574 34.934 23.633 -1.189 2.218 0.092 H4 2A9 18 2A9 H101 H101 H 0 0 N N N 63.143 36.807 21.933 -3.138 1.831 0.753 H101 2A9 19 2A9 H102 H102 H 0 0 N N N 64.102 37.060 23.431 -2.939 1.902 -1.014 H102 2A9 20 2A9 H103 H103 H 0 0 N N N 64.644 35.860 22.208 -4.381 1.132 -0.311 H103 2A9 21 # 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 2A9 O7 C11 SING N N 1 2A9 C11 C6 SING N N 2 2A9 C6 C1 SING Y N 3 2A9 C6 C5 DOUB Y N 4 2A9 C1 C2 DOUB Y N 5 2A9 C2 C3 SING Y N 6 2A9 C2 O8 SING N N 7 2A9 C3 C4 DOUB Y N 8 2A9 C3 O6 SING N N 9 2A9 C5 C4 SING Y N 10 2A9 O6 C10 SING N N 11 2A9 O7 H7 SING N N 12 2A9 C11 H111 SING N N 13 2A9 C11 H112 SING N N 14 2A9 C1 H1 SING N N 15 2A9 C5 H5 SING N N 16 2A9 O8 H8 SING N N 17 2A9 C4 H4 SING N N 18 2A9 C10 H101 SING N N 19 2A9 C10 H102 SING N N 20 2A9 C10 H103 SING N N 21 # 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 2A9 SMILES ACDLabs 12.01 "Oc1cc(ccc1OC)CO" 2A9 SMILES_CANONICAL CACTVS 3.370 "COc1ccc(CO)cc1O" 2A9 SMILES CACTVS 3.370 "COc1ccc(CO)cc1O" 2A9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1O)CO" 2A9 SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1O)CO" 2A9 InChI InChI 1.03 "InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3" 2A9 InChIKey InChI 1.03 WHKRHBLAJFYZKF-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 2A9 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(hydroxymethyl)-2-methoxyphenol" 2A9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(hydroxymethyl)-2-methoxy-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 2A9 "Create component" 2011-03-25 EBI 2A9 "Modify aromatic_flag" 2011-06-04 RCSB 2A9 "Modify descriptor" 2011-06-04 RCSB #