data_512 # _chem_comp.id 512 _chem_comp.name "4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Br O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-14 _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 281.081 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 512 _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 2HB1 _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 512 C1 C1 C 0 1 Y N N 45.205 12.958 1.108 0.522 -2.491 0.412 C1 512 1 512 C2 C2 C 0 1 Y N N 45.769 13.387 2.330 -0.188 -1.398 0.034 C2 512 2 512 S3 S3 S 0 1 Y N N 44.411 14.272 0.382 2.157 -1.919 0.438 S3 512 3 512 C4 C4 C 0 1 Y N N 44.768 15.396 1.613 1.862 -0.232 -0.063 C4 512 4 512 C5 C5 C 0 1 Y N N 45.532 14.758 2.629 0.477 -0.217 -0.215 C5 512 5 512 C6 C6 C 0 1 N N N 44.333 16.724 1.548 2.791 0.818 -0.249 C6 512 6 512 O7 O7 O 0 1 N N N 43.632 17.032 0.440 2.404 1.918 -0.598 O7 512 7 512 O8 O8 O 0 1 N N N 46.046 15.350 3.845 -0.184 0.905 -0.597 O8 512 8 512 C9 C9 C 0 1 N N N 47.270 16.093 3.660 -0.532 1.606 0.599 C9 512 9 512 C10 C10 C 0 1 N N N 47.573 16.974 4.874 -1.273 2.869 0.244 C10 512 10 512 O13 O13 O 0 1 N N N 48.726 17.656 4.794 -1.482 3.141 -0.915 O13 512 11 512 O14 O14 O 0 1 N N N 44.559 17.541 2.409 4.107 0.601 -0.039 O14 512 12 512 O15 O15 O 0 1 N N N 46.856 17.050 5.822 -1.700 3.692 1.214 O15 512 13 512 BR19 BR19 BR 0 0 N N N 46.746 12.229 3.444 -2.068 -1.495 -0.151 BR19 512 14 512 H1 H1 H 0 1 N N N 45.268 11.959 0.702 0.155 -3.481 0.643 H1 512 15 512 H91 1H9 H 0 1 N N N 47.155 16.741 2.779 0.375 1.859 1.148 H91 512 16 512 H92 2H9 H 0 1 N N N 48.099 15.384 3.519 -1.167 0.974 1.219 H92 512 17 512 HO14 HO14 H 0 0 N N N 44.173 18.374 2.165 4.560 1.436 -0.220 HO14 512 18 512 HO15 HO15 H 0 0 N N N 47.235 17.644 6.459 -2.176 4.503 0.986 HO15 512 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 512 C1 C2 DOUB Y N 1 512 C1 S3 SING Y N 2 512 C1 H1 SING N N 3 512 C2 C5 SING Y N 4 512 C2 BR19 SING N N 5 512 S3 C4 SING Y N 6 512 C4 C5 DOUB Y N 7 512 C4 C6 SING N N 8 512 C5 O8 SING N N 9 512 C6 O7 DOUB N N 10 512 C6 O14 SING N N 11 512 O8 C9 SING N N 12 512 C9 C10 SING N N 13 512 C9 H91 SING N N 14 512 C9 H92 SING N N 15 512 C10 O13 DOUB N N 16 512 C10 O15 SING N N 17 512 O14 HO14 SING N N 18 512 O15 HO15 SING N N 19 # 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 512 SMILES ACDLabs 10.04 "Brc1c(OCC(=O)O)c(sc1)C(=O)O" 512 SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1c(Br)csc1C(O)=O" 512 SMILES CACTVS 3.341 "OC(=O)COc1c(Br)csc1C(O)=O" 512 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(c(c(s1)C(=O)O)OCC(=O)O)Br" 512 SMILES "OpenEye OEToolkits" 1.5.0 "c1c(c(c(s1)C(=O)O)OCC(=O)O)Br" 512 InChI InChI 1.03 "InChI=1S/C7H5BrO5S/c8-3-2-14-6(7(11)12)5(3)13-1-4(9)10/h2H,1H2,(H,9,10)(H,11,12)" 512 InChIKey InChI 1.03 VDPVVSMGWNMCBP-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 512 "SYSTEMATIC NAME" ACDLabs 10.04 "4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid" 512 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-bromo-3-(carboxymethyloxy)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 512 "Create component" 2006-06-14 RCSB 512 "Modify descriptor" 2011-06-04 RCSB #