data_3HY # _chem_comp.id 3HY _chem_comp.name "3-(hydroxymethyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-03 _chem_comp.pdbx_modified_date 2013-10-18 _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 124.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HY _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 4MSF _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 3HY C4 C4 C 0 1 Y N N 4.946 4.472 30.025 0.494 1.435 0.112 C4 3HY 1 3HY C5 C5 C 0 1 Y N N 4.344 5.019 31.074 -0.812 1.819 -0.127 C5 3HY 2 3HY C6 C6 C 0 1 Y N N 3.008 5.236 31.030 -1.815 0.870 -0.178 C6 3HY 3 3HY C7 C7 C 0 1 Y N N 2.295 4.928 29.909 -1.509 -0.470 0.010 C7 3HY 4 3HY C8 C8 C 0 1 Y N N 2.985 4.361 28.867 -0.197 -0.853 0.250 C8 3HY 5 3HY C2 C2 C 0 1 N N N 5.143 3.474 27.863 2.227 -0.316 0.555 C2 3HY 6 3HY O1 O1 O 0 1 N N N 5.603 4.164 26.809 2.877 -0.594 -0.687 O1 3HY 7 3HY C3 C3 C 0 1 Y N N 4.340 4.131 28.915 0.802 0.099 0.294 C3 3HY 8 3HY O2 O2 O 0 1 N N N 0.946 5.147 29.887 -2.493 -1.406 -0.040 O2 3HY 9 3HY H1 H1 H 0 1 N N N 6.009 4.296 30.091 1.276 2.179 0.152 H1 3HY 10 3HY H2 H2 H 0 1 N N N 4.913 5.288 31.952 -1.050 2.863 -0.273 H2 3HY 11 3HY H3 H3 H 0 1 N N N 2.504 5.656 31.888 -2.835 1.170 -0.365 H3 3HY 12 3HY H4 H4 H 0 1 N N N 2.443 4.085 27.975 0.044 -1.896 0.392 H4 3HY 13 3HY H5 H5 H 0 1 N N N 4.521 2.662 27.457 2.237 -1.210 1.178 H5 3HY 14 3HY H6 H6 H 0 1 N N N 6.024 3.046 28.364 2.752 0.490 1.067 H6 3HY 15 3HY H7 H7 H 0 1 N N N 6.095 3.583 26.240 3.799 -0.868 -0.596 H7 3HY 16 3HY H8 H8 H 0 1 N N N 0.676 5.546 30.706 -2.647 -1.769 -0.923 H8 3HY 17 # 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 3HY O1 C2 SING N N 1 3HY C2 C3 SING N N 2 3HY C8 C3 DOUB Y N 3 3HY C8 C7 SING Y N 4 3HY C3 C4 SING Y N 5 3HY O2 C7 SING N N 6 3HY C7 C6 DOUB Y N 7 3HY C4 C5 DOUB Y N 8 3HY C6 C5 SING Y N 9 3HY C4 H1 SING N N 10 3HY C5 H2 SING N N 11 3HY C6 H3 SING N N 12 3HY C8 H4 SING N N 13 3HY C2 H5 SING N N 14 3HY C2 H6 SING N N 15 3HY O1 H7 SING N N 16 3HY O2 H8 SING N N 17 # 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 3HY SMILES ACDLabs 12.01 "OCc1cc(O)ccc1" 3HY InChI InChI 1.03 "InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" 3HY InChIKey InChI 1.03 OKVJCVWFVRATSG-UHFFFAOYSA-N 3HY SMILES_CANONICAL CACTVS 3.385 "OCc1cccc(O)c1" 3HY SMILES CACTVS 3.385 "OCc1cccc(O)c1" 3HY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)CO" 3HY SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)O)CO" # 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 3HY "SYSTEMATIC NAME" ACDLabs 12.01 "3-(hydroxymethyl)phenol" 3HY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(hydroxymethyl)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 3HY "Create component" 2013-10-03 PDBJ 3HY "Initial release" 2013-10-23 RCSB #