data_S4B # _chem_comp.id S4B _chem_comp.name "{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 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 2016-12-06 _chem_comp.pdbx_modified_date 2017-09-22 _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 256.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S4B _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 5U48 _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 S4B C01 C1 C 0 1 Y N N -22.573 -0.995 -30.624 -4.038 0.011 0.005 C01 S4B 1 S4B C02 C2 C 0 1 Y N N -21.608 -0.196 -30.031 -3.516 -1.284 0.002 C02 S4B 2 S4B C03 C3 C 0 1 Y N N -21.548 -0.090 -28.645 -2.164 -1.476 -0.002 C03 S4B 3 S4B C04 C4 C 0 1 Y N N -22.456 -0.780 -27.859 -1.302 -0.374 -0.004 C04 S4B 4 S4B C05 C5 C 0 1 Y N N -23.414 -1.584 -28.457 -1.827 0.923 -0.000 C05 S4B 5 S4B C06 C6 C 0 1 Y N N -23.476 -1.689 -29.837 -3.180 1.112 0.004 C06 S4B 6 S4B C07 C7 C 0 1 N N N -22.406 -0.696 -26.345 0.156 -0.579 -0.008 C07 S4B 7 S4B C08 C8 C 0 1 N N N -21.485 -0.058 -25.609 0.983 0.480 -0.009 C08 S4B 8 S4B C09 C9 C 0 1 Y N N -21.468 -0.016 -24.095 2.442 0.275 -0.013 C09 S4B 9 S4B C10 C10 C 0 1 Y N N -21.130 1.142 -23.416 3.305 1.374 -0.014 C10 S4B 10 S4B C11 C11 C 0 1 Y N N -21.120 1.157 -22.028 4.675 1.176 -0.017 C11 S4B 11 S4B C12 C12 C 0 1 Y N N -21.438 0.021 -21.303 5.192 -0.112 -0.019 C12 S4B 12 S4B C13 C13 C 0 1 Y N N -21.765 -1.135 -21.987 4.340 -1.207 -0.018 C13 S4B 13 S4B C14 C14 C 0 1 Y N N -21.783 -1.156 -23.374 2.968 -1.019 -0.010 C14 S4B 14 S4B O01 O1 O 0 1 N N N -22.092 -2.296 -21.276 4.853 -2.465 -0.021 O01 S4B 15 S4B O02 O2 O 0 1 N N N -20.777 2.336 -21.354 5.515 2.244 -0.019 O02 S4B 16 S4B O03 O3 O 0 1 N N N -23.767 -1.817 -32.865 -6.468 -0.890 -0.001 O03 S4B 17 S4B O04 O4 O 0 1 N N N -21.624 -0.604 -33.090 -6.125 1.546 0.008 O04 S4B 18 S4B B01 B1 B 0 1 N N N -22.659 -1.142 -32.267 -5.593 0.229 0.004 B01 S4B 19 S4B H1 H1 H 0 1 N N N -20.903 0.344 -30.645 -4.182 -2.135 0.003 H1 S4B 20 S4B H2 H2 H 0 1 N N N -20.794 0.530 -28.182 -1.761 -2.478 -0.005 H2 S4B 21 S4B H3 H3 H 0 1 N N N -24.115 -2.131 -27.844 -1.163 1.775 -0.001 H3 S4B 22 S4B H4 H4 H 0 1 N N N -24.228 -2.312 -30.298 -3.585 2.112 0.007 H4 S4B 23 S4B H5 H5 H 0 1 N N N -23.193 -1.202 -25.805 0.560 -1.580 -0.010 H5 S4B 24 S4B H6 H6 H 0 1 N N N -20.698 0.464 -26.133 0.579 1.482 -0.007 H6 S4B 25 S4B H7 H7 H 0 1 N N N -20.874 2.035 -23.967 2.903 2.377 -0.012 H7 S4B 26 S4B H8 H8 H 0 1 N N N -21.431 0.038 -20.223 6.262 -0.262 -0.022 H8 S4B 27 S4B H9 H9 H 0 1 N N N -22.044 -2.066 -23.894 2.306 -1.872 -0.005 H9 S4B 28 S4B H10 H10 H 0 1 N N N -22.034 -2.124 -20.344 5.003 -2.830 0.862 H10 S4B 29 S4B H11 H11 H 0 1 N N N -20.816 2.188 -20.416 5.760 2.553 0.864 H11 S4B 30 S4B H12 H12 H 0 1 N N N -24.362 -2.113 -32.186 -6.014 -1.743 -0.003 H12 S4B 31 S4B H13 H13 H 0 1 N N N -20.966 -0.191 -32.543 -7.091 1.580 0.007 H13 S4B 32 # 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 S4B O04 B01 SING N N 1 S4B O03 B01 SING N N 2 S4B B01 C01 SING N N 3 S4B C01 C02 DOUB Y N 4 S4B C01 C06 SING Y N 5 S4B C02 C03 SING Y N 6 S4B C06 C05 DOUB Y N 7 S4B C03 C04 DOUB Y N 8 S4B C05 C04 SING Y N 9 S4B C04 C07 SING N N 10 S4B C07 C08 DOUB N E 11 S4B C08 C09 SING N N 12 S4B C09 C10 DOUB Y N 13 S4B C09 C14 SING Y N 14 S4B C10 C11 SING Y N 15 S4B C14 C13 DOUB Y N 16 S4B C11 O02 SING N N 17 S4B C11 C12 DOUB Y N 18 S4B C13 C12 SING Y N 19 S4B C13 O01 SING N N 20 S4B C02 H1 SING N N 21 S4B C03 H2 SING N N 22 S4B C05 H3 SING N N 23 S4B C06 H4 SING N N 24 S4B C07 H5 SING N N 25 S4B C08 H6 SING N N 26 S4B C10 H7 SING N N 27 S4B C12 H8 SING N N 28 S4B C14 H9 SING N N 29 S4B O01 H10 SING N N 30 S4B O02 H11 SING N N 31 S4B O03 H12 SING N N 32 S4B O04 H13 SING N N 33 # 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 S4B SMILES ACDLabs 12.01 "c2(ccc(\C=C\c1cc(O)cc(O)c1)cc2)B(O)O" S4B InChI InChI 1.03 "InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+" S4B InChIKey InChI 1.03 DYVLARRBNBVUFX-OWOJBTEDSA-N S4B SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1" S4B SMILES CACTVS 3.385 "OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)cc1" S4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)/C=C/c2cc(cc(c2)O)O)(O)O" S4B SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(cc1)C=Cc2cc(cc(c2)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 S4B "SYSTEMATIC NAME" ACDLabs 12.01 "{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid" S4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]phenyl]boronic 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 S4B "Create component" 2016-12-06 RCSB S4B "Initial release" 2017-09-27 RCSB #