data_975 # _chem_comp.id 975 _chem_comp.name "4-(2-hydroxyethyl)benzene-1,2-diol" _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 2017-04-26 _chem_comp.pdbx_modified_date 2018-11-02 _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 975 _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 5NSL _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 975 CAF C1 C 0 1 Y N N 2.820 -13.619 68.753 -0.128 0.930 0.347 CAF 975 1 975 CAJ C2 C 0 1 Y N N 3.797 -12.690 69.106 -1.481 0.790 0.083 CAJ 975 2 975 OAC O1 O 0 1 N N N 3.525 -11.617 69.900 -2.276 1.891 -0.002 OAC 975 3 975 CAI C3 C 0 1 Y N N 5.104 -12.834 68.643 -2.025 -0.478 -0.096 CAI 975 4 975 OAB O2 O 0 1 N N N 6.009 -11.890 69.021 -3.352 -0.619 -0.356 OAB 975 5 975 CAD C4 C 0 1 Y N N 5.439 -13.915 67.826 -1.212 -1.596 -0.009 CAD 975 6 975 CAE C5 C 0 1 Y N N 4.458 -14.849 67.476 0.138 -1.450 0.255 CAE 975 7 975 CAK C6 C 0 1 Y N N 3.140 -14.717 67.942 0.679 -0.190 0.428 CAK 975 8 975 CAH C7 C 0 1 N N N 2.191 -15.659 67.565 2.151 -0.037 0.715 CAH 975 9 975 CAG C8 C 0 1 N N N 1.376 -16.194 68.739 2.917 0.093 -0.603 CAG 975 10 975 OAA O3 O 0 1 N N N 2.268 -16.332 69.863 4.312 0.239 -0.330 OAA 975 11 975 H1 H1 H 0 1 N N N 1.808 -13.492 69.107 0.297 1.913 0.486 H1 975 12 975 H2 H2 H 0 1 N N N 2.608 -11.630 70.148 -2.341 2.261 -0.893 H2 975 13 975 H3 H3 H 0 1 N N N 5.582 -11.245 69.572 -3.572 -0.609 -1.298 H3 975 14 975 H4 H4 H 0 1 N N N 6.451 -14.030 67.466 -1.631 -2.581 -0.147 H4 975 15 975 H5 H5 H 0 1 N N N 4.718 -15.682 66.839 0.771 -2.322 0.323 H5 975 16 975 H6 H6 H 0 1 N N N 1.502 -15.193 66.845 2.312 0.856 1.319 H6 975 17 975 H7 H7 H 0 1 N N N 2.708 -16.503 67.085 2.508 -0.912 1.258 H7 975 18 975 H8 H8 H 0 1 N N N 0.568 -15.490 68.986 2.756 -0.800 -1.207 H8 975 19 975 H9 H9 H 0 1 N N N 0.944 -17.172 68.481 2.560 0.969 -1.146 H9 975 20 975 H10 H10 H 0 1 N N N 1.786 -16.665 70.611 4.860 0.327 -1.122 H10 975 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 975 CAE CAD DOUB Y N 1 975 CAE CAK SING Y N 2 975 CAH CAK SING N N 3 975 CAH CAG SING N N 4 975 CAD CAI SING Y N 5 975 CAK CAF DOUB Y N 6 975 CAI OAB SING N N 7 975 CAI CAJ DOUB Y N 8 975 CAG OAA SING N N 9 975 CAF CAJ SING Y N 10 975 CAJ OAC SING N N 11 975 CAF H1 SING N N 12 975 OAC H2 SING N N 13 975 OAB H3 SING N N 14 975 CAD H4 SING N N 15 975 CAE H5 SING N N 16 975 CAH H6 SING N N 17 975 CAH H7 SING N N 18 975 CAG H8 SING N N 19 975 CAG H9 SING N N 20 975 OAA H10 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 975 InChI InChI 1.03 "InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2" 975 InChIKey InChI 1.03 JUUBCHWRXWPFFH-UHFFFAOYSA-N 975 SMILES_CANONICAL CACTVS 3.385 "OCCc1ccc(O)c(O)c1" 975 SMILES CACTVS 3.385 "OCCc1ccc(O)c(O)c1" 975 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCO)O)O" 975 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1CCO)O)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 975 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-hydroxyethyl)benzene-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 975 "Create component" 2017-04-26 RCSB 975 "Initial release" 2018-11-07 RCSB #