data_694
# 
_chem_comp.id                                    694 
_chem_comp.name                                  "4-BROMO-3-(CARBOXYMETHOXY)-5-(4-HYDROXYPHENYL)THIOPHENE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Br O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-05-30 
_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                        373.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     694 
_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        2H4G 
_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 
694 C1   C1   C  0 1 Y N N 47.273 11.089 0.506  -2.892 -0.699 -0.743 C1   694 1  
694 C2   C2   C  0 1 Y N N 47.521 9.795  -0.023 -4.233 -1.006 -0.828 C2   694 2  
694 C3   C3   C  0 1 Y N N 46.432 9.000  -0.450 -5.180 -0.140 -0.297 C3   694 3  
694 C4   C4   C  0 1 Y N N 45.096 9.483  -0.350 -4.780 1.035  0.327  C4   694 4  
694 C5   C5   C  0 1 Y N N 44.847 10.781 0.184  -3.441 1.346  0.422  C5   694 5  
694 C6   C6   C  0 1 Y N N 45.929 11.607 0.623  -2.485 0.478  -0.111 C6   694 6  
694 C7   C7   C  0 1 Y N N 45.661 12.969 1.183  -1.049 0.807  -0.011 C7   694 7  
694 C8   C8   C  0 1 Y N N 46.105 13.588 2.358  0.018  -0.035 0.252  C8   694 8  
694 C9   C9   C  0 1 Y N N 45.602 14.931 2.531  1.283  0.496  0.297  C9   694 9  
694 C10  C10  C  0 1 Y N N 44.793 15.307 1.460  1.435  1.865  0.080  C10  694 10 
694 S1   S1   S  0 1 Y N N 44.634 14.046 0.310  -0.248 2.391  -0.200 S1   694 11 
694 C11  C11  C  0 1 N N N 44.104 16.708 1.251  2.618  2.637  0.077  C11  694 12 
694 O1   O1   O  0 1 N N N 43.930 17.441 2.280  2.558  3.964  -0.164 O1   694 13 
694 O2   O2   O  0 1 N N N 43.779 16.991 0.060  3.693  2.106  0.291  O2   694 14 
694 O3   O3   O  0 1 N N N 45.882 15.765 3.604  2.359  -0.291 0.553  O3   694 15 
694 C12  C12  C  0 1 N N N 47.113 16.526 3.436  2.833  -0.765 -0.709 C12  694 16 
694 C13  C13  C  0 1 N N N 47.482 17.165 4.787  4.034  -1.650 -0.495 C13  694 17 
694 O4   O4   O  0 1 N N N 46.548 17.254 5.634  4.650  -2.211 -1.547 O4   694 18 
694 O5   O5   O  0 1 N N N 48.683 17.532 4.886  4.442  -1.854 0.624  O5   694 19 
694 BR1  BR1  BR 0 0 N N N 47.254 12.792 3.639  -0.261 -1.882 0.545  BR1  694 20 
694 O6   O6   O  0 1 N N N 46.642 7.749  -0.968 -6.501 -0.442 -0.388 O6   694 21 
694 H1   H1   H  0 1 N N N 48.105 11.698 0.827  -2.156 -1.373 -1.156 H1   694 22 
694 H2   H2   H  0 1 N N N 48.531 9.421  -0.099 -4.548 -1.918 -1.312 H2   694 23 
694 H4   H4   H  0 1 N N N 44.272 8.866  -0.678 -5.520 1.706  0.739  H4   694 24 
694 H5   H5   H  0 1 N N N 43.832 11.144 0.258  -3.131 2.259  0.908  H5   694 25 
694 HO1  HO1  H  0 1 N N N 43.510 18.254 2.023  3.465  4.298  -0.122 HO1  694 26 
694 H121 1H12 H  0 0 N N N 46.970 17.309 2.676  3.114  0.083  -1.334 H121 694 27 
694 H122 2H12 H  0 0 N N N 47.922 15.857 3.107  2.045  -1.334 -1.203 H122 694 28 
694 HO4  HO4  H  0 1 N N N 46.876 17.664 6.426  5.420  -2.779 -1.410 HO4  694 29 
694 HO6  HO6  H  0 1 N N N 46.691 7.802  -1.915 -6.819 -0.059 -1.217 HO6  694 30 
# 
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 
694 C1  C2   DOUB Y N 1  
694 C1  C6   SING Y N 2  
694 C1  H1   SING N N 3  
694 C2  C3   SING Y N 4  
694 C2  H2   SING N N 5  
694 C3  C4   DOUB Y N 6  
694 C3  O6   SING N N 7  
694 C4  C5   SING Y N 8  
694 C4  H4   SING N N 9  
694 C5  C6   DOUB Y N 10 
694 C5  H5   SING N N 11 
694 C6  C7   SING Y N 12 
694 C7  C8   DOUB Y N 13 
694 C7  S1   SING Y N 14 
694 C8  C9   SING Y N 15 
694 C8  BR1  SING N N 16 
694 C9  C10  DOUB Y N 17 
694 C9  O3   SING N N 18 
694 C10 S1   SING Y N 19 
694 C10 C11  SING N N 20 
694 C11 O1   SING N N 21 
694 C11 O2   DOUB N N 22 
694 O1  HO1  SING N N 23 
694 O3  C12  SING N N 24 
694 C12 C13  SING N N 25 
694 C12 H121 SING N N 26 
694 C12 H122 SING N N 27 
694 C13 O4   SING N N 28 
694 C13 O5   DOUB N N 29 
694 O4  HO4  SING N N 30 
694 O6  HO6  SING N N 31 
# 
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 
694 SMILES           ACDLabs              10.04 "O=C(O)c2sc(c1ccc(O)cc1)c(Br)c2OCC(=O)O"                                                                         
694 SMILES_CANONICAL CACTVS               3.341 "OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2"                                                                         
694 SMILES           CACTVS               3.341 "OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccc(O)cc2"                                                                         
694 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O"                                                                       
694 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2c(c(c(s2)C(=O)O)OCC(=O)O)Br)O"                                                                       
694 InChI            InChI                1.03  "InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)" 
694 InChIKey         InChI                1.03  QZWUMLLRAVGBHC-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 
694 "SYSTEMATIC NAME" ACDLabs              10.04 "4-bromo-3-(carboxymethoxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic acid"   
694 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-3-(carboxymethyloxy)-5-(4-hydroxyphenyl)thiophene-2-carboxylic 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 
694 "Create component"     2006-05-30 RCSB 
694 "Modify aromatic_flag" 2011-06-04 RCSB 
694 "Modify descriptor"    2011-06-04 RCSB 
# 
