data_7VG # _chem_comp.id 7VG _chem_comp.name "{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 B Cl O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-07 _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 290.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VG _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 5U4A _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 7VG C01 C1 C 0 1 Y N N 43.668 -0.961 30.863 -3.842 -0.512 0.002 C01 7VG 1 7VG C02 C2 C 0 1 Y N N 42.817 0.032 30.310 -3.372 0.803 -0.000 C02 7VG 2 7VG C03 C3 C 0 1 Y N N 42.688 0.280 28.913 -2.017 1.047 -0.000 C03 7VG 3 7VG C04 C4 C 0 1 Y N N 43.432 -0.462 27.916 -1.116 -0.026 0.002 C04 7VG 4 7VG O04 O1 O 0 1 N N N 44.763 -2.193 32.866 -6.305 0.290 0.000 O04 7VG 5 7VG C05 C5 C 0 1 Y N N 44.257 -1.443 28.515 -1.596 -1.340 0.005 C05 7VG 6 7VG C06 C6 C 0 1 Y N N 44.369 -1.668 29.899 -2.941 -1.578 0.010 C06 7VG 7 7VG C11 C7 C 0 1 Y N N 43.030 -1.024 22.057 4.493 1.002 -0.018 C11 7VG 8 7VG C12 C8 C 0 1 Y N N 42.817 0.031 21.161 5.383 -0.063 -0.021 C12 7VG 9 7VG C13 C9 C 0 1 Y N N 42.499 1.275 21.711 4.911 -1.368 -0.020 C13 7VG 10 7VG C14 C10 C 0 1 Y N N 42.399 1.483 23.105 3.548 -1.613 -0.015 C14 7VG 11 7VG C07 C11 C 0 1 N N N 43.352 -0.284 26.400 0.333 0.229 -0.003 C07 7VG 12 7VG C08 C12 C 0 1 N N N 42.548 0.403 25.534 1.197 -0.800 -0.006 C08 7VG 13 7VG C09 C13 C 0 1 Y N N 42.617 0.411 24.017 2.648 -0.545 -0.012 C09 7VG 14 7VG C10 C14 C 0 1 Y N N 42.925 -0.837 23.437 3.129 0.767 -0.013 C10 7VG 15 7VG O01 O2 O 0 1 N N N 42.286 2.356 20.852 5.787 -2.407 -0.024 O01 7VG 16 7VG O02 O3 O 0 1 N N N 43.345 -2.307 21.624 4.962 2.278 -0.014 O02 7VG 17 7VG O03 O4 O 0 1 N N N 43.047 -0.663 33.389 -5.866 -2.130 0.004 O03 7VG 18 7VG CL1 CL1 CL 0 0 N N N 41.601 1.534 28.464 -1.427 2.680 -0.003 CL1 7VG 19 7VG B01 B1 B 0 1 N N N 43.828 -1.275 32.439 -5.387 -0.793 0.002 B01 7VG 20 7VG H1 H1 H 0 1 N N N 42.233 0.635 30.989 -4.070 1.627 -0.002 H1 7VG 21 7VG H2 H2 H 0 1 N N N 44.731 -2.262 33.813 -7.234 0.019 0.001 H2 7VG 22 7VG H3 H3 H 0 1 N N N 44.846 -2.067 27.859 -0.902 -2.167 0.007 H3 7VG 23 7VG H4 H4 H 0 1 N N N 45.045 -2.442 30.232 -3.307 -2.594 0.012 H4 7VG 24 7VG H5 H5 H 0 1 N N N 42.895 -0.111 20.093 6.446 0.124 -0.025 H5 7VG 25 7VG H6 H6 H 0 1 N N N 42.155 2.465 23.483 3.181 -2.629 -0.014 H6 7VG 26 7VG H7 H7 H 0 1 N N N 44.122 -0.839 25.885 0.703 1.244 -0.005 H7 7VG 27 7VG H8 H8 H 0 1 N N N 41.774 1.010 25.980 0.827 -1.815 -0.004 H8 7VG 28 7VG H9 H9 H 0 1 N N N 43.086 -1.684 24.087 2.437 1.597 -0.011 H9 7VG 29 7VG H10 H10 H 0 1 N N N 42.080 3.131 21.362 6.044 -2.708 0.858 H10 7VG 30 7VG H11 H11 H 0 1 N N N 43.451 -2.878 22.376 5.101 2.643 0.870 H11 7VG 31 7VG H12 H12 H 0 1 N N N 43.291 -0.978 34.251 -6.831 -2.202 0.004 H12 7VG 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 7VG O01 C13 SING N N 1 7VG C12 C13 DOUB Y N 2 7VG C12 C11 SING Y N 3 7VG O02 C11 SING N N 4 7VG C13 C14 SING Y N 5 7VG C11 C10 DOUB Y N 6 7VG C14 C09 DOUB Y N 7 7VG C10 C09 SING Y N 8 7VG C09 C08 SING N N 9 7VG C08 C07 DOUB N E 10 7VG C07 C04 SING N N 11 7VG C04 C05 DOUB Y N 12 7VG C04 C03 SING Y N 13 7VG CL1 C03 SING N N 14 7VG C05 C06 SING Y N 15 7VG C03 C02 DOUB Y N 16 7VG C06 C01 DOUB Y N 17 7VG C02 C01 SING Y N 18 7VG C01 B01 SING N N 19 7VG B01 O04 SING N N 20 7VG B01 O03 SING N N 21 7VG C02 H1 SING N N 22 7VG O04 H2 SING N N 23 7VG C05 H3 SING N N 24 7VG C06 H4 SING N N 25 7VG C12 H5 SING N N 26 7VG C14 H6 SING N N 27 7VG C07 H7 SING N N 28 7VG C08 H8 SING N N 29 7VG C10 H9 SING N N 30 7VG O01 H10 SING N N 31 7VG O02 H11 SING N N 32 7VG O03 H12 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 7VG SMILES ACDLabs 12.01 "c1(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl" 7VG InChI InChI 1.03 "InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+" 7VG InChIKey InChI 1.03 KRQCUYXETWACBK-OWOJBTEDSA-N 7VG SMILES_CANONICAL CACTVS 3.385 "OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1" 7VG SMILES CACTVS 3.385 "OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1" 7VG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O" 7VG SMILES "OpenEye OEToolkits" 2.0.6 "B(c1ccc(c(c1)Cl)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 7VG "SYSTEMATIC NAME" ACDLabs 12.01 "{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid" 7VG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]-3-chloranyl-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 7VG "Create component" 2016-12-07 RCSB 7VG "Initial release" 2017-09-27 RCSB #