data_VA1 # _chem_comp.id VA1 _chem_comp.name "{5-[(DIFORMYLAMINO)METHYL]-1-BENZOTHIEN-2-YL}BORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 B N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-09-01 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 263.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VA1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _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 VA1 O24 O24 O 0 1 N N N 47.891 8.838 78.689 ? ? ? O24 VA1 1 VA1 C23 C23 C 0 1 N N N 48.831 8.191 79.198 ? ? ? C23 VA1 2 VA1 N22 N22 N 0 1 N N N 50.095 8.209 78.895 ? ? ? N22 VA1 3 VA1 C17 C17 C 0 1 N N N 50.882 9.024 79.497 ? ? ? C17 VA1 4 VA1 O18 O18 O 0 1 N N N 50.992 10.225 79.202 ? ? ? O18 VA1 5 VA1 C12 C12 C 0 1 N N N 50.713 7.260 77.931 ? ? ? C12 VA1 6 VA1 C14 C14 C 0 1 Y N N 50.249 7.424 76.485 ? ? ? C14 VA1 7 VA1 C13 C13 C 0 1 Y N N 49.797 6.302 75.775 ? ? ? C13 VA1 8 VA1 C10 C10 C 0 1 Y N N 49.331 6.397 74.466 ? ? ? C10 VA1 9 VA1 C9 C9 C 0 1 Y N N 48.815 5.319 73.624 ? ? ? C9 VA1 10 VA1 C15 C15 C 0 1 Y N N 50.262 8.675 75.863 ? ? ? C15 VA1 11 VA1 C16 C16 C 0 1 Y N N 49.813 8.796 74.545 ? ? ? C16 VA1 12 VA1 C11 C11 C 0 1 Y N N 49.371 7.647 73.887 ? ? ? C11 VA1 13 VA1 S19 S19 S 0 1 Y N N 48.783 7.590 72.320 ? ? ? S19 VA1 14 VA1 C8 C8 C 0 1 Y N N 48.465 5.903 72.400 ? ? ? C8 VA1 15 VA1 B7 B7 B 0 1 N N N 47.958 5.149 71.148 ? ? ? B7 VA1 16 VA1 O20 O20 O 0 1 N N N 48.908 4.007 70.815 ? ? ? O20 VA1 17 VA1 O21 O21 O 0 1 N N N 47.623 5.919 69.860 ? ? ? O21 VA1 18 VA1 H23 H23 H 0 1 N N N 48.555 7.524 80.001 ? ? ? H23 VA1 19 VA1 H17 H17 H 0 1 N N N 51.484 8.643 80.308 ? ? ? H17 VA1 20 VA1 H121 1H12 H 0 0 N N N 50.455 6.240 78.252 ? ? ? H121 VA1 21 VA1 H122 2H12 H 0 0 N N N 51.794 7.466 77.938 ? ? ? H122 VA1 22 VA1 H13 H13 H 0 1 N N N 49.811 5.336 76.258 ? ? ? H13 VA1 23 VA1 H9 H9 H 0 1 N N N 48.722 4.277 73.893 ? ? ? H9 VA1 24 VA1 H15 H15 H 0 1 N N N 50.617 9.544 76.398 ? ? ? H15 VA1 25 VA1 H16 H16 H 0 1 N N N 49.808 9.755 74.048 ? ? ? H16 VA1 26 VA1 HO20 HO20 H 0 0 N N N 49.106 4.020 69.886 ? ? ? HO20 VA1 27 VA1 HO21 HO21 H 0 0 N N N 47.554 6.846 70.054 ? ? ? HO21 VA1 28 # # 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 VA1 O24 C23 DOUB N N 1 VA1 C23 N22 SING N N 2 VA1 C23 H23 SING N N 3 VA1 N22 C12 SING N N 4 VA1 N22 C17 SING N N 5 VA1 C17 O18 DOUB N N 6 VA1 C17 H17 SING N N 7 VA1 C12 C14 SING N N 8 VA1 C12 H121 SING N N 9 VA1 C12 H122 SING N N 10 VA1 C14 C13 DOUB Y N 11 VA1 C14 C15 SING Y N 12 VA1 C13 C10 SING Y N 13 VA1 C13 H13 SING N N 14 VA1 C10 C9 SING Y N 15 VA1 C10 C11 DOUB Y N 16 VA1 C9 C8 DOUB Y N 17 VA1 C9 H9 SING N N 18 VA1 C15 C16 DOUB Y N 19 VA1 C15 H15 SING N N 20 VA1 C16 C11 SING Y N 21 VA1 C16 H16 SING N N 22 VA1 C11 S19 SING Y N 23 VA1 S19 C8 SING Y N 24 VA1 C8 B7 SING N N 25 VA1 B7 O21 SING N N 26 VA1 B7 O20 SING N N 27 VA1 O20 HO20 SING N N 28 VA1 O21 HO21 SING N N 29 # # 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 VA1 SMILES ACDLabs 10.04 "O=CN(C=O)Cc2cc1c(sc(c1)B(O)O)cc2" VA1 SMILES_CANONICAL CACTVS 3.341 "OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1" VA1 SMILES CACTVS 3.341 "OB(O)c1sc2ccc(CN(C=O)C=O)cc2c1" VA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O" VA1 SMILES "OpenEye OEToolkits" 1.5.0 "B(c1cc2cc(ccc2s1)CN(C=O)C=O)(O)O" VA1 InChI InChI 1.03 "InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2" VA1 InChIKey InChI 1.03 GVTZPLCQJFQOTQ-UHFFFAOYSA-N # # 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 VA1 "SYSTEMATIC NAME" ACDLabs 10.04 "{5-[(diformylamino)methyl]-1-benzothiophen-2-yl}boronic acid" VA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[5-[(dimethanoylamino)methyl]-1-benzothiophen-2-yl]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 VA1 "Create component" 2006-09-01 RCSB VA1 "Modify descriptor" 2011-06-04 RCSB VA1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id VA1 _pdbx_chem_comp_synonyms.name "5-DIFORMYLAMINOMETHYL-BENZO[B]THIOPHEN-2-BORONIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##