data_6M4 # _chem_comp.id 6M4 _chem_comp.name "1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 B O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2016-05-04 _chem_comp.pdbx_modified_date 2019-10-18 _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 150.948 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6M4 _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 5JQ0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 6M4 C5 C1 C 0 1 Y N N -5.941 4.017 14.293 1.977 -1.162 -0.006 C5 6M4 1 6M4 C4 C2 C 0 1 Y N N -6.696 4.601 15.292 2.862 -0.097 0.005 C4 6M4 2 6M4 C3 C3 C 0 1 Y N N -6.852 3.982 16.535 2.385 1.200 0.016 C3 6M4 3 6M4 C2 C4 C 0 1 Y N N -6.246 2.758 16.787 1.021 1.437 0.015 C2 6M4 4 6M4 C1 C5 C 0 1 Y N N -5.478 2.154 15.785 0.142 0.377 0.003 C1 6M4 5 6M4 C6 C6 C 0 1 Y N N -5.334 2.787 14.550 0.621 -0.925 -0.006 C6 6M4 6 6M4 C7 C7 C 0 1 N N N -4.480 2.000 13.605 -0.593 -1.824 -0.013 C7 6M4 7 6M4 O1 O1 O 0 1 N N N -4.355 0.755 14.305 -1.702 -1.009 -0.428 O1 6M4 8 6M4 B1 B1 B -1 1 N N N -4.641 0.764 15.751 -1.413 0.270 -0.005 B1 6M4 9 6M4 O3 O2 O 0 1 N N N -5.289 -0.446 16.147 -1.942 1.183 -0.875 O3 6M4 10 6M4 O2 O3 O 0 1 N N N -3.444 0.879 16.526 -1.906 0.472 1.253 O2 6M4 11 6M4 H1 H1 H 0 1 N N N -5.823 4.501 13.335 2.350 -2.176 -0.019 H1 6M4 12 6M4 H2 H2 H 0 1 N N N -7.174 5.552 15.109 3.926 -0.281 0.006 H2 6M4 13 6M4 H3 H3 H 0 1 N N N -7.446 4.457 17.302 3.077 2.029 0.025 H3 6M4 14 6M4 H4 H4 H 0 1 N N N -6.366 2.277 17.747 0.647 2.451 0.024 H4 6M4 15 6M4 H5 H5 H 0 1 N N N -3.500 2.477 13.456 -0.447 -2.644 -0.717 H5 6M4 16 6M4 H6 H6 H 0 1 N N N -4.975 1.866 12.632 -0.772 -2.218 0.988 H6 6M4 17 6M4 H7 H7 H 0 1 N N N -5.465 -0.421 17.080 -2.906 1.144 -0.948 H7 6M4 18 6M4 H8 H8 H 0 1 N N N -3.664 0.882 17.450 -2.868 0.387 1.318 H8 6M4 19 # # 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 6M4 C7 O1 SING N N 1 6M4 C7 C6 SING N N 2 6M4 C5 C6 DOUB Y N 3 6M4 C5 C4 SING Y N 4 6M4 O1 B1 SING N N 5 6M4 C6 C1 SING Y N 6 6M4 C4 C3 DOUB Y N 7 6M4 B1 C1 SING N N 8 6M4 B1 O3 SING N N 9 6M4 B1 O2 SING N N 10 6M4 C1 C2 DOUB Y N 11 6M4 C3 C2 SING Y N 12 6M4 C5 H1 SING N N 13 6M4 C4 H2 SING N N 14 6M4 C3 H3 SING N N 15 6M4 C2 H4 SING N N 16 6M4 C7 H5 SING N N 17 6M4 C7 H6 SING N N 18 6M4 O3 H7 SING N N 19 6M4 O2 H8 SING N N 20 # # 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 6M4 SMILES ACDLabs 12.01 "c1c2c(ccc1)[B+](OC2)(O)O" 6M4 InChI InChI 1.03 "InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1" 6M4 InChIKey InChI 1.03 LFYLOXDIRWAWMG-UHFFFAOYSA-N 6M4 SMILES_CANONICAL CACTVS 3.385 "O[B-]1(O)OCc2ccccc12" 6M4 SMILES CACTVS 3.385 "O[B-]1(O)OCc2ccccc12" 6M4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2CO1)(O)O" 6M4 SMILES "OpenEye OEToolkits" 2.0.7 "[B-]1(c2ccccc2CO1)(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 6M4 "SYSTEMATIC NAME" ACDLabs 12.01 "1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium" 6M4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6M4 "Create component" 2016-05-04 PDBE 6M4 "Initial release" 2016-10-19 RCSB 6M4 "Other modification" 2019-10-18 PDBE ##