data_ETP # _chem_comp.id ETP _chem_comp.name "3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 B N O6 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-07 _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 423.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ETP _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 1GA9 _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 ETP B B B 0 1 N N N 78.095 4.947 28.911 2.404 -0.118 5.170 B ETP 1 ETP O1 O1 O 0 1 N N N 79.024 3.785 28.888 3.156 0.902 5.809 O1 ETP 2 ETP O2 O2 O 0 1 N N N 77.974 5.506 27.562 2.730 -1.483 5.388 O2 ETP 3 ETP C1 C1 C 0 1 Y N N 78.635 6.039 29.893 1.213 0.262 4.221 C1 ETP 4 ETP C2 C2 C 0 1 Y N N 79.042 5.690 31.202 0.477 -0.737 3.589 C2 ETP 5 ETP C3 C3 C 0 1 Y N N 79.554 6.679 32.085 -0.577 -0.394 2.757 C3 ETP 6 ETP N1 N1 N 0 1 N N N 79.963 6.349 33.480 -1.322 -1.393 2.124 N1 ETP 7 ETP C4 C4 C 0 1 Y N N 79.655 8.016 31.637 -0.890 0.943 2.547 C4 ETP 8 ETP C5 C5 C 0 1 Y N N 79.247 8.373 30.331 -0.156 1.934 3.172 C5 ETP 9 ETP C6 C6 C 0 1 Y N N 78.739 7.382 29.469 0.891 1.601 4.005 C6 ETP 10 ETP S1 S1 S 0 1 N N N 81.338 5.442 33.904 -2.577 -0.983 1.126 S1 ETP 11 ETP O3 O3 O 0 1 N N N 81.298 4.174 33.124 -3.000 -2.197 0.519 O3 ETP 12 ETP O4 O4 O 0 1 N N N 81.683 5.507 35.267 -3.404 -0.110 1.883 O4 ETP 13 ETP S3 S3 S 0 1 Y N N 83.660 7.576 34.012 -1.712 1.769 -0.261 S3 ETP 14 ETP C7 C7 C 0 1 Y N N 84.598 7.829 32.515 -0.989 1.864 -1.891 C7 ETP 15 ETP C8 C8 C 0 1 Y N N 84.200 7.051 31.504 -0.950 0.559 -2.257 C8 ETP 16 ETP C9 C9 C 0 1 Y N N 83.075 6.164 31.859 -1.420 -0.397 -1.377 C9 ETP 17 ETP C10 C10 C 0 1 Y N N 82.688 6.335 33.139 -1.914 -0.002 -0.178 C10 ETP 18 ETP S2 S2 S 0 1 N N N 84.946 7.044 29.924 -0.306 0.090 -3.828 S2 ETP 19 ETP O6 O6 O 0 1 N N N 85.854 8.096 29.742 -0.875 -1.179 -4.115 O6 ETP 20 ETP O5 O5 O 0 1 N N N 85.224 5.638 29.544 -0.414 1.244 -4.650 O5 ETP 21 ETP C11 C11 C 0 1 Y N N 83.632 7.487 28.838 1.420 -0.193 -3.625 C11 ETP 22 ETP C16 C16 C 0 1 Y N N 83.293 8.856 28.641 1.879 -1.454 -3.293 C16 ETP 23 ETP C15 C15 C 0 1 Y N N 82.260 9.206 27.739 3.234 -1.677 -3.134 C15 ETP 24 ETP C14 C14 C 0 1 Y N N 81.559 8.197 27.029 4.130 -0.639 -3.308 C14 ETP 25 ETP C13 C13 C 0 1 Y N N 81.887 6.838 27.221 3.672 0.621 -3.642 C13 ETP 26 ETP C12 C12 C 0 1 Y N N 82.918 6.482 28.122 2.317 0.843 -3.805 C12 ETP 27 ETP HO1 HO1 H 0 1 N N N 79.102 3.422 29.762 3.833 0.459 6.341 HO1 ETP 28 ETP HO2 HO2 H 0 1 N N N 77.380 6.247 27.576 3.483 -1.497 5.995 HO2 ETP 29 ETP HC2 HC2 H 0 1 N N N 78.959 4.641 31.535 0.723 -1.776 3.753 HC2 ETP 30 ETP HN1 HN1 H 0 1 N N N 79.163 5.893 33.920 -1.103 -2.327 2.271 HN1 ETP 31 ETP HC4 HC4 H 0 1 N N N 80.056 8.789 32.313 -1.709 1.209 1.896 HC4 ETP 32 ETP HC5 HC5 H 0 1 N N N 79.324 9.418 29.986 -0.403 2.973 3.007 HC5 ETP 33 ETP HC6 HC6 H 0 1 N N N 78.419 7.660 28.450 1.463 2.378 4.491 HC6 ETP 34 ETP HC7 HC7 H 0 1 N N N 85.437 8.476 32.209 -0.666 2.735 -2.442 HC7 ETP 35 ETP HC9 HC9 H 0 1 N N N 82.562 5.428 31.216 -1.400 -1.443 -1.643 HC9 ETP 36 ETP HC16 HC16 H 0 0 N N N 83.832 9.647 29.188 1.179 -2.265 -3.156 HC16 ETP 37 ETP HC15 HC15 H 0 0 N N N 82.000 10.267 27.589 3.592 -2.662 -2.873 HC15 ETP 38 ETP HC14 HC14 H 0 0 N N N 80.755 8.470 26.324 5.189 -0.813 -3.183 HC14 ETP 39 ETP HC13 HC13 H 0 0 N N N 81.339 6.056 26.668 4.372 1.432 -3.778 HC13 ETP 40 ETP HC12 HC12 H 0 0 N N N 83.166 5.417 28.266 1.958 1.827 -4.066 HC12 ETP 41 # 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 ETP B O1 SING N N 1 ETP B O2 SING N N 2 ETP B C1 SING N N 3 ETP O1 HO1 SING N N 4 ETP O2 HO2 SING N N 5 ETP C1 C2 DOUB Y N 6 ETP C1 C6 SING Y N 7 ETP C2 C3 SING Y N 8 ETP C2 HC2 SING N N 9 ETP C3 N1 SING N N 10 ETP C3 C4 DOUB Y N 11 ETP N1 S1 SING N N 12 ETP N1 HN1 SING N N 13 ETP C4 C5 SING Y N 14 ETP C4 HC4 SING N N 15 ETP C5 C6 DOUB Y N 16 ETP C5 HC5 SING N N 17 ETP C6 HC6 SING N N 18 ETP S1 O3 DOUB N N 19 ETP S1 O4 DOUB N N 20 ETP S1 C10 SING N N 21 ETP S3 C7 SING Y N 22 ETP S3 C10 SING Y N 23 ETP C7 C8 DOUB Y N 24 ETP C7 HC7 SING N N 25 ETP C8 C9 SING Y N 26 ETP C8 S2 SING N N 27 ETP C9 C10 DOUB Y N 28 ETP C9 HC9 SING N N 29 ETP S2 O6 DOUB N N 30 ETP S2 O5 DOUB N N 31 ETP S2 C11 SING N N 32 ETP C11 C16 DOUB Y N 33 ETP C11 C12 SING Y N 34 ETP C16 C15 SING Y N 35 ETP C16 HC16 SING N N 36 ETP C15 C14 DOUB Y N 37 ETP C15 HC15 SING N N 38 ETP C14 C13 SING Y N 39 ETP C14 HC14 SING N N 40 ETP C13 C12 DOUB Y N 41 ETP C13 HC13 SING N N 42 ETP C12 HC12 SING N N 43 # 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 ETP SMILES ACDLabs 10.04 "O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cccc(B(O)O)c2)c3ccccc3" ETP SMILES_CANONICAL CACTVS 3.341 "OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1" ETP SMILES CACTVS 3.341 "OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1" ETP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O" ETP SMILES "OpenEye OEToolkits" 1.5.0 "B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O" ETP InChI InChI 1.03 "InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H" ETP InChIKey InChI 1.03 YZOKHYPIQNIFRQ-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 ETP "SYSTEMATIC NAME" ACDLabs 10.04 "[3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid" ETP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[3-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]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 ETP "Create component" 2000-12-07 RCSB ETP "Modify descriptor" 2011-06-04 RCSB #