data_QFP # _chem_comp.id QFP _chem_comp.name "2-hydroxyethyl hydrogen phenylboronate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 B O3" _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 165.982 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QFP _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 6UQS _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 QFP C4 C1 C 0 1 Y N N 5.602 12.267 20.530 -1.354 1.181 -0.170 C4 QFP 1 QFP C5 C2 C 0 1 Y N N 8.114 13.434 19.674 -3.533 -0.496 0.186 C5 QFP 2 QFP C8 C3 C 0 1 Y N N 6.267 13.279 21.333 -2.631 1.701 -0.154 C8 QFP 3 QFP C10 C4 C 0 1 N N N 3.102 11.274 17.944 2.665 -0.615 -0.231 C10 QFP 4 QFP C9 C5 C 0 1 Y N N 7.505 13.861 20.910 -3.720 0.865 0.024 C9 QFP 5 QFP C2 C6 C 0 1 Y N N 7.444 12.417 18.911 -2.261 -1.029 0.159 C2 QFP 6 QFP C1 C7 C 0 1 Y N N 6.186 11.842 19.289 -1.161 -0.191 -0.014 C1 QFP 7 QFP B3 B1 B 0 1 N N N 5.495 10.674 18.497 0.290 -0.791 -0.046 B3 QFP 8 QFP O6 O1 O 0 1 N N N 4.046 10.555 18.744 1.409 0.065 -0.222 O6 QFP 9 QFP O7 O2 O 0 1 N N N 5.734 10.672 17.033 0.483 -2.190 0.102 O7 QFP 10 QFP C11 C8 C 0 1 N N N 2.314 10.348 16.954 3.793 0.400 -0.426 C11 QFP 11 QFP O12 O3 O 0 1 N N N 1.525 9.576 17.791 3.846 1.277 0.701 O12 QFP 12 QFP H1 H1 H 0 1 N N N 4.671 11.835 20.866 -0.505 1.834 -0.309 H1 QFP 13 QFP H2 H2 H 0 1 N N N 9.044 13.865 19.333 -4.386 -1.144 0.324 H2 QFP 14 QFP H3 H3 H 0 1 N N N 5.821 13.597 22.263 -2.782 2.763 -0.279 H3 QFP 15 QFP H4 H4 H 0 1 N N N 3.643 12.033 17.360 2.804 -1.134 0.717 H4 QFP 16 QFP H5 H5 H 0 1 N N N 2.381 11.769 18.611 2.682 -1.337 -1.047 H5 QFP 17 QFP H6 H6 H 0 1 N N N 7.982 14.618 21.515 -4.718 1.277 0.036 H6 QFP 18 QFP H7 H7 H 0 1 N N N 7.914 12.067 18.004 -2.117 -2.092 0.281 H7 QFP 19 QFP H8 H8 H 0 1 N N N 6.666 10.748 16.864 -0.337 -2.690 0.216 H8 QFP 20 QFP H9 H9 H 0 1 N N N 3.003 9.718 16.372 4.743 -0.126 -0.522 H9 QFP 21 QFP H10 H10 H 0 1 N N N 1.694 10.944 16.268 3.607 0.982 -1.329 H10 QFP 22 QFP H11 H11 H 0 1 N N N 1.004 8.975 17.271 4.540 1.948 0.646 H11 QFP 23 # # 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 QFP C11 O12 SING N N 1 QFP C11 C10 SING N N 2 QFP O7 B3 SING N N 3 QFP C10 O6 SING N N 4 QFP B3 O6 SING N N 5 QFP B3 C1 SING N N 6 QFP C2 C1 DOUB Y N 7 QFP C2 C5 SING Y N 8 QFP C1 C4 SING Y N 9 QFP C5 C9 DOUB Y N 10 QFP C4 C8 DOUB Y N 11 QFP C9 C8 SING Y N 12 QFP C4 H1 SING N N 13 QFP C5 H2 SING N N 14 QFP C8 H3 SING N N 15 QFP C10 H4 SING N N 16 QFP C10 H5 SING N N 17 QFP C9 H6 SING N N 18 QFP C2 H7 SING N N 19 QFP O7 H8 SING N N 20 QFP C11 H9 SING N N 21 QFP C11 H10 SING N N 22 QFP O12 H11 SING N N 23 # # 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 QFP SMILES ACDLabs 12.01 "c1ccccc1B(OCCO)O" QFP InChI InChI 1.03 "InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2" QFP InChIKey InChI 1.03 MCBDCMMJWCRCFZ-UHFFFAOYSA-N QFP SMILES_CANONICAL CACTVS 3.385 "OCCOB(O)c1ccccc1" QFP SMILES CACTVS 3.385 "OCCOB(O)c1ccccc1" QFP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(c1ccccc1)(O)OCCO" QFP SMILES "OpenEye OEToolkits" 2.0.7 "B(c1ccccc1)(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 QFP "SYSTEMATIC NAME" ACDLabs 12.01 "2-hydroxyethyl hydrogen phenylboronate" QFP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-hydroxyethyloxy(phenyl)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 QFP "Create component" 2019-10-23 RCSB QFP "Initial release" 2019-10-30 RCSB ##