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 
# 
