data_6YV # _chem_comp.id 6YV _chem_comp.name "(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 B O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2018-02-16 _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 191.976 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6YV _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 5LL7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6YV C10 C1 C 0 1 Y N N 6.967 68.999 1.401 2.898 -0.501 0.112 C10 6YV 1 6YV O01 O1 O 0 1 N N N 10.791 66.946 6.936 -3.326 1.150 -0.305 O01 6YV 2 6YV C02 C2 C 0 1 N N N 9.692 66.684 6.432 -3.256 -0.034 -0.038 C02 6YV 3 6YV O03 O2 O 0 1 N N N 8.704 66.155 7.058 -4.382 -0.745 0.178 O03 6YV 4 6YV C04 C3 C 0 1 N N N 9.456 67.062 4.957 -1.949 -0.689 0.048 C04 6YV 5 6YV C05 C4 C 0 1 N N N 8.315 67.192 4.441 -0.823 0.021 -0.168 C05 6YV 6 6YV C06 C5 C 0 1 Y N N 8.061 67.598 3.049 0.490 -0.637 -0.082 C06 6YV 7 6YV C07 C6 C 0 1 Y N N 8.689 66.911 1.989 0.582 -2.029 -0.112 C07 6YV 8 6YV C08 C7 C 0 1 Y N N 8.457 67.268 0.662 1.816 -2.641 -0.020 C08 6YV 9 6YV C09 C8 C 0 1 Y N N 7.598 68.313 0.369 2.969 -1.881 0.086 C09 6YV 10 6YV C11 C9 C 0 1 Y N N 7.186 68.668 2.747 1.663 0.134 0.032 C11 6YV 11 6YV B12 B1 B 0 1 N N N 6.472 69.498 3.865 1.578 1.702 0.068 B12 6YV 12 6YV O13 O3 O 0 1 N N N 5.436 70.344 3.620 0.406 2.338 0.556 O13 6YV 13 6YV O14 O4 O 0 1 N N N 7.379 70.009 4.805 2.673 2.483 -0.387 O14 6YV 14 6YV H1 H1 H 0 1 N N N 6.292 69.807 1.161 3.801 0.085 0.200 H1 6YV 15 6YV H2 H2 H 0 1 N N N 8.949 65.998 7.962 -5.221 -0.269 0.110 H2 6YV 16 6YV H3 H3 H 0 1 N N N 10.320 67.225 4.329 -1.887 -1.741 0.284 H3 6YV 17 6YV H4 H4 H 0 1 N N N 7.458 66.991 5.067 -0.886 1.073 -0.405 H4 6YV 18 6YV H5 H5 H 0 1 N N N 9.361 66.095 2.210 -0.313 -2.628 -0.199 H5 6YV 19 6YV H6 H6 H 0 1 N N N 8.947 66.730 -0.136 1.885 -3.719 -0.044 H6 6YV 20 6YV H7 H7 H 0 1 N N N 7.418 68.595 -0.658 3.930 -2.370 0.149 H7 6YV 21 6YV H8 H8 H 0 1 N N N 5.154 70.744 4.434 0.446 3.303 0.539 H8 6YV 22 6YV H9 H9 H 0 1 N N N 6.907 70.505 5.464 2.527 3.437 -0.326 H9 6YV 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 6YV C09 C08 DOUB Y N 1 6YV C09 C10 SING Y N 2 6YV C08 C07 SING Y N 3 6YV C10 C11 DOUB Y N 4 6YV C07 C06 DOUB Y N 5 6YV C11 C06 SING Y N 6 6YV C11 B12 SING N N 7 6YV C06 C05 SING N N 8 6YV O13 B12 SING N N 9 6YV B12 O14 SING N N 10 6YV C05 C04 DOUB N E 11 6YV C04 C02 SING N N 12 6YV C02 O01 DOUB N N 13 6YV C02 O03 SING N N 14 6YV C10 H1 SING N N 15 6YV O03 H2 SING N N 16 6YV C04 H3 SING N N 17 6YV C05 H4 SING N N 18 6YV C07 H5 SING N N 19 6YV C08 H6 SING N N 20 6YV C09 H7 SING N N 21 6YV O13 H8 SING N N 22 6YV O14 H9 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 6YV InChI InChI 1.03 "InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+" 6YV InChIKey InChI 1.03 OPFDGNUJQALQFL-AATRIKPKSA-N 6YV SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccccc1\C=C\C(O)=O" 6YV SMILES CACTVS 3.385 "OB(O)c1ccccc1C=CC(O)=O" 6YV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "B(c1ccccc1/C=C/C(=O)O)(O)O" 6YV SMILES "OpenEye OEToolkits" 2.0.5 "B(c1ccccc1C=CC(=O)O)(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 6YV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic 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 6YV "Create component" 2016-07-27 EBI 6YV "Initial release" 2018-02-21 RCSB #