data_982 # _chem_comp.id 982 _chem_comp.name "3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-30 _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 253.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 982 _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 ? _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 982 C1 C1 C 0 1 Y N N 46.243 12.161 2.803 -1.382 2.103 0.417 C1 982 1 982 C2 C2 C 0 1 Y N N 46.328 10.814 2.210 -2.620 2.677 0.248 C2 982 2 982 C3 C3 C 0 1 Y N N 45.664 10.607 0.917 -3.711 1.901 -0.114 C3 982 3 982 N1 N1 N 0 1 Y N N 44.980 11.682 0.298 -3.575 0.603 -0.301 N1 982 4 982 C5 C5 C 0 1 Y N N 44.932 12.979 0.884 -2.412 0.006 -0.151 C5 982 5 982 C6 C6 C 0 1 Y N N 45.558 13.284 2.167 -1.241 0.706 0.221 C6 982 6 982 S10 S10 S 0 1 Y N N 44.249 14.368 0.168 -1.869 -1.677 -0.314 S10 982 7 982 C11 C11 C 0 1 Y N N 44.668 15.375 1.488 -0.147 -1.460 0.090 C11 982 8 982 C12 C12 C 0 1 Y N N 45.408 14.717 2.483 -0.045 -0.111 0.336 C12 982 9 982 C13 C13 C 0 1 N N N 44.228 16.687 1.516 0.873 -2.444 0.144 C13 982 10 982 O14 O14 O 0 1 N N N 43.652 17.104 0.507 2.009 -2.125 0.440 O14 982 11 982 O15 O15 O 0 1 N N N 46.075 15.529 3.477 1.144 0.443 0.682 O15 982 12 982 C16 C16 C 0 1 N N N 47.008 14.934 4.363 1.788 0.832 -0.533 C16 982 13 982 C17 C17 C 0 1 N N N 46.333 15.413 5.618 3.122 1.458 -0.216 C17 982 14 982 O20 O20 O 0 1 N N N 46.441 16.615 5.938 3.483 1.562 0.932 O20 982 15 982 O21 O21 O 0 1 N N N 44.388 17.417 2.502 0.583 -3.732 -0.131 O21 982 16 982 O22 O22 O 0 1 N N N 45.676 14.607 6.298 3.908 1.901 -1.209 O22 982 17 982 HC1 HC1 H 0 1 N N N 46.714 12.328 3.761 -0.531 2.705 0.698 HC1 982 18 982 HC2 HC2 H 0 1 N N N 46.857 10.013 2.706 -2.743 3.740 0.398 HC2 982 19 982 HC3 HC3 H 0 1 N N N 45.695 9.638 0.441 -4.678 2.364 -0.245 HC3 982 20 982 H161 1H16 H 0 0 N N N 47.087 13.840 4.277 1.164 1.553 -1.061 H161 982 21 982 H162 2H16 H 0 0 N N N 48.068 15.195 4.230 1.939 -0.046 -1.161 H162 982 22 982 H21 H21 H 0 1 N N N 44.011 18.272 2.327 1.407 -4.230 -0.038 H21 982 23 982 H22 H22 H 0 1 N N N 45.305 15.054 7.049 4.764 2.304 -1.006 H22 982 24 # 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 982 C1 C2 SING Y N 1 982 C1 C6 DOUB Y N 2 982 C1 HC1 SING N N 3 982 C2 C3 DOUB Y N 4 982 C2 HC2 SING N N 5 982 C3 N1 SING Y N 6 982 C3 HC3 SING N N 7 982 N1 C5 DOUB Y N 8 982 C5 C6 SING Y N 9 982 C5 S10 SING Y N 10 982 C6 C12 SING Y N 11 982 S10 C11 SING Y N 12 982 C11 C12 DOUB Y N 13 982 C11 C13 SING N N 14 982 C12 O15 SING N N 15 982 C13 O14 DOUB N N 16 982 C13 O21 SING N N 17 982 O15 C16 SING N N 18 982 C16 C17 SING N N 19 982 C16 H161 SING N N 20 982 C16 H162 SING N N 21 982 C17 O20 DOUB N N 22 982 C17 O22 SING N N 23 982 O21 H21 SING N N 24 982 O22 H22 SING N N 25 # 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 982 SMILES ACDLabs 10.04 "O=C(O)COc1c2cccnc2sc1C(=O)O" 982 SMILES_CANONICAL CACTVS 3.341 "OC(=O)COc1c(sc2ncccc12)C(O)=O" 982 SMILES CACTVS 3.341 "OC(=O)COc1c(sc2ncccc12)C(O)=O" 982 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O" 982 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(c(sc2nc1)C(=O)O)OCC(=O)O" 982 InChI InChI 1.03 "InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)" 982 InChIKey InChI 1.03 JGZSWLHKOMFYHS-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 982 "SYSTEMATIC NAME" ACDLabs 10.04 "3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid" 982 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(carboxymethyloxy)thieno[5,4-b]pyridine-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 982 "Create component" 2005-09-30 RCSB 982 "Modify descriptor" 2011-06-04 RCSB #