data_QFS # _chem_comp.id QFS _chem_comp.name "2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-23 _chem_comp.pdbx_modified_date 2019-10-25 _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 196.008 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QFS _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 6UQT _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 QFS C4 C1 C 0 1 Y N N 5.699 11.889 20.507 -0.431 1.374 -0.205 C4 QFS 1 QFS C5 C2 C 0 1 Y N N 7.883 13.370 19.413 -2.746 -0.134 0.054 C5 QFS 2 QFS C8 C3 C 0 1 Y N N 6.317 12.951 21.266 -1.664 1.995 -0.206 C8 QFS 3 QFS C10 C4 C 0 1 N N N 3.138 11.018 17.876 3.437 -0.726 -0.213 C10 QFS 4 QFS C9 C5 C 0 1 Y N N 7.411 13.672 20.727 -2.819 1.247 -0.077 C9 QFS 5 QFS C2 C6 C 0 1 Y N N 7.300 12.290 18.651 -1.514 -0.766 0.045 C2 QFS 6 QFS C1 C7 C 0 1 Y N N 6.176 11.576 19.204 -0.349 -0.012 -0.079 C1 QFS 7 QFS B3 B1 B 0 1 N N N 5.495 10.366 18.432 1.051 -0.722 -0.091 B3 QFS 8 QFS O6 O1 O 0 1 N N N 4.040 10.253 18.670 2.237 0.049 -0.218 O6 QFS 9 QFS O7 O2 O 0 1 N N N 5.771 10.383 16.970 1.132 -2.135 0.026 O7 QFS 10 QFS C11 C8 C 0 1 N N N 2.294 10.125 16.899 4.645 0.203 -0.355 C11 QFS 11 QFS O12 O3 O 0 1 N N N 1.548 9.280 17.715 4.735 1.046 0.796 O12 QFS 12 QFS O13 O4 O 0 1 N N N 8.946 14.074 18.836 -3.885 -0.865 0.180 O13 QFS 13 QFS C14 C9 C 0 1 N N N 9.392 13.872 17.502 -5.121 -0.149 0.170 C14 QFS 14 QFS H1 H1 H 0 1 N N N 4.875 11.333 20.929 0.469 1.962 -0.306 H1 QFS 15 QFS H2 H2 H 0 1 N N N 5.943 13.197 22.249 -1.726 3.069 -0.307 H2 QFS 16 QFS H3 H3 H 0 1 N N N 3.716 11.741 17.283 3.510 -1.277 0.725 H3 QFS 17 QFS H4 H4 H 0 1 N N N 2.451 11.558 18.544 3.419 -1.428 -1.046 H4 QFS 18 QFS H5 H5 H 0 1 N N N 7.887 14.448 21.308 -3.782 1.737 -0.078 H5 QFS 19 QFS H6 H6 H 0 1 N N N 7.699 12.022 17.684 -1.456 -1.840 0.143 H6 QFS 20 QFS H7 H7 H 0 1 N N N 6.707 10.456 16.825 0.273 -2.572 0.108 H7 QFS 21 QFS H8 H8 H 0 1 N N N 2.957 9.540 16.244 5.553 -0.393 -0.440 H8 QFS 22 QFS H9 H9 H 0 1 N N N 1.630 10.750 16.284 4.528 0.817 -1.247 H9 QFS 23 QFS H10 H10 H 0 1 N N N 1.012 8.710 17.176 5.479 1.662 0.774 H10 QFS 24 QFS H11 H11 H 0 1 N N N 10.237 14.544 17.291 -5.948 -0.850 0.279 H11 QFS 25 QFS H12 H12 H 0 1 N N N 9.715 12.828 17.378 -5.136 0.561 0.997 H12 QFS 26 QFS H13 H13 H 0 1 N N N 8.569 14.087 16.804 -5.222 0.389 -0.772 H13 QFS 27 # # 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 QFS C11 O12 SING N N 1 QFS C11 C10 SING N N 2 QFS O7 B3 SING N N 3 QFS C14 O13 SING N N 4 QFS C10 O6 SING N N 5 QFS B3 O6 SING N N 6 QFS B3 C1 SING N N 7 QFS C2 C1 DOUB Y N 8 QFS C2 C5 SING Y N 9 QFS O13 C5 SING N N 10 QFS C1 C4 SING Y N 11 QFS C5 C9 DOUB Y N 12 QFS C4 C8 DOUB Y N 13 QFS C9 C8 SING Y N 14 QFS C4 H1 SING N N 15 QFS C8 H2 SING N N 16 QFS C10 H3 SING N N 17 QFS C10 H4 SING N N 18 QFS C9 H5 SING N N 19 QFS C2 H6 SING N N 20 QFS O7 H7 SING N N 21 QFS C11 H8 SING N N 22 QFS C11 H9 SING N N 23 QFS O12 H10 SING N N 24 QFS C14 H11 SING N N 25 QFS C14 H12 SING N N 26 QFS C14 H13 SING N N 27 # # 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 QFS SMILES ACDLabs 12.01 "c1ccc(cc1B(OCCO)O)OC" QFS InChI InChI 1.03 "InChI=1S/C9H13BO4/c1-13-9-4-2-3-8(7-9)10(12)14-6-5-11/h2-4,7,11-12H,5-6H2,1H3" QFS InChIKey InChI 1.03 ZOVRPEMVSXQSPK-UHFFFAOYSA-N QFS SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)B(O)OCCO" QFS SMILES CACTVS 3.385 "COc1cccc(c1)B(O)OCCO" QFS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)OC)(O)OCCO" QFS SMILES "OpenEye OEToolkits" 2.0.7 "B(c1cccc(c1)OC)(O)OCCO" # # 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 QFS "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate" QFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-hydroxyethyloxy-(3-methoxyphenyl)borinic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QFS "Create component" 2019-10-23 RCSB QFS "Initial release" 2019-10-30 RCSB ##