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 #