data_BZB # _chem_comp.id BZB _chem_comp.name "BENZO[B]THIOPHENE-2-BORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 B O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-08-05 _chem_comp.pdbx_modified_date 2011-06-04 _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 178.016 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZB _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 N _chem_comp.pdbx_model_coordinates_db_code 1C3B _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 BZB B B B 0 1 N N N 77.485 4.512 28.805 -0.250 0.000 2.843 B BZB 1 BZB O1 O1 O 0 1 N N N 77.376 5.319 27.577 0.899 0.000 3.676 O1 BZB 2 BZB O2 O2 O 0 1 N N N 78.452 3.498 28.841 -1.546 0.000 3.424 O2 BZB 3 BZB C1 C1 C 0 1 Y N N 78.024 5.514 29.889 -0.089 0.000 1.282 C1 BZB 4 BZB C2 C2 C 0 1 Y N N 78.515 6.753 29.642 -1.059 -0.005 0.331 C2 BZB 5 BZB C8 C8 C 0 1 Y N N 78.825 6.521 31.951 0.681 0.000 -1.298 C8 BZB 6 BZB C3 C3 C 0 1 Y N N 78.994 7.334 30.877 -0.709 0.000 -1.030 C3 BZB 7 BZB C7 C7 C 0 1 Y N N 79.241 6.912 33.298 1.181 -0.000 -2.582 C7 BZB 8 BZB S S S 0 1 Y N N 78.109 5.037 31.557 1.412 -0.000 0.319 S BZB 9 BZB C4 C4 C 0 1 Y N N 79.590 8.626 31.074 -1.568 0.001 -2.159 C4 BZB 10 BZB C6 C6 C 0 1 Y N N 79.819 8.170 33.486 0.309 0.000 -3.652 C6 BZB 11 BZB C5 C5 C 0 1 Y N N 79.995 9.025 32.377 -1.060 0.000 -3.418 C5 BZB 12 BZB HO11 1HO1 H 0 0 N N N 76.720 6.006 27.552 0.583 0.000 4.590 HO11 BZB 13 BZB HO21 1HO2 H 0 0 N N N 78.522 2.977 29.632 -1.423 0.000 4.383 HO21 BZB 14 BZB HC21 1HC2 H 0 0 N N N 78.523 7.200 28.633 -2.100 -0.009 0.621 HC21 BZB 15 BZB HC71 1HC7 H 0 0 N N N 79.118 6.255 34.175 2.248 -0.000 -2.750 HC71 BZB 16 BZB HC41 1HC4 H 0 0 N N N 79.736 9.312 30.223 -2.638 0.002 -2.015 HC41 BZB 17 BZB HC61 1HC6 H 0 0 N N N 80.132 8.483 34.496 0.688 0.000 -4.663 HC61 BZB 18 BZB HC51 1HC5 H 0 0 N N N 80.454 10.016 32.530 -1.738 0.001 -4.259 HC51 BZB 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 BZB B O1 SING N N 1 BZB B O2 SING N N 2 BZB B C1 SING N N 3 BZB O1 HO11 SING N N 4 BZB O2 HO21 SING N N 5 BZB C1 C2 DOUB Y N 6 BZB C1 S SING Y N 7 BZB C2 C3 SING Y N 8 BZB C2 HC21 SING N N 9 BZB C8 C3 DOUB Y N 10 BZB C8 C7 SING Y N 11 BZB C8 S SING Y N 12 BZB C3 C4 SING Y N 13 BZB C7 C6 DOUB Y N 14 BZB C7 HC71 SING N N 15 BZB C4 C5 DOUB Y N 16 BZB C4 HC41 SING N N 17 BZB C6 C5 SING Y N 18 BZB C6 HC61 SING N N 19 BZB C5 HC51 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 BZB SMILES ACDLabs 10.04 "OB(O)c2sc1ccccc1c2" BZB SMILES_CANONICAL CACTVS 3.341 "OB(O)c1sc2ccccc2c1" BZB SMILES CACTVS 3.341 "OB(O)c1sc2ccccc2c1" BZB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1cc2ccccc2s1)(O)O" BZB SMILES "OpenEye OEToolkits" 1.5.0 "B(c1cc2ccccc2s1)(O)O" BZB InChI InChI 1.03 "InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H" BZB InChIKey InChI 1.03 YNCYPMUJDDXIRH-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 BZB "SYSTEMATIC NAME" ACDLabs 10.04 "1-benzothiophen-2-ylboronic acid" BZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-benzothiophen-2-ylboronic 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 BZB "Create component" 1999-08-05 RCSB BZB "Modify descriptor" 2011-06-04 RCSB #