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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b YZOKHYPIQNIFRQ-UHFFFAOYAV                                                                                           
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                                                               
# 
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"   
# 
