data_OTA
# 
_chem_comp.id                                    OTA 
_chem_comp.name                                  "2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-04-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        270.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OTA 
_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        1C88 
_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 
OTA N1   N1  N 0 1 N N N 45.336 10.374 -0.275 -1.321 0.415  -4.351 N1   OTA 1  
OTA C2   C2  C 0 1 N N N 45.822 10.629 1.101  -2.084 -0.033 -3.174 C2   OTA 2  
OTA C3   C3  C 0 1 Y N N 45.322 11.995 1.528  -1.179 -0.017 -1.983 C3   OTA 3  
OTA C4   C4  C 0 1 Y N N 44.587 12.817 0.726  0.174  0.017  -2.010 C4   OTA 4  
OTA C5   C5  C 0 1 N N N 43.923 12.414 -0.560 0.896  0.035  -3.353 C5   OTA 5  
OTA C6   C6  C 0 1 N N N 43.932 10.899 -0.646 -0.107 -0.405 -4.424 C6   OTA 6  
OTA S13  S13 S 0 1 Y N N 45.801 12.762 3.077  -1.594 -0.031 -0.265 S13  OTA 7  
OTA C14  C14 C 0 1 Y N N 44.916 14.138 2.571  0.002  0.009  0.408  C14  OTA 8  
OTA C15  C15 C 0 1 Y N N 44.352 14.096 1.366  0.821  0.039  -0.715 C15  OTA 9  
OTA C16  C16 C 0 1 N N N 43.668 15.297 0.859  2.280  0.085  -0.593 C16  OTA 10 
OTA O17  O17 O 0 1 N N N 43.303 16.212 1.549  2.988  -1.060 -0.535 O17  OTA 11 
OTA O18  O18 O 0 1 N N N 43.489 15.218 -0.440 2.852  1.157  -0.543 O18  OTA 12 
OTA N19  N19 N 0 1 N N N 44.814 15.281 3.435  0.371  0.017  1.742  N19  OTA 13 
OTA C20  C20 C 0 1 N N N 45.436 15.448 4.613  -0.572 -0.009 2.703  C20  OTA 14 
OTA C21  C21 C 0 1 N N N 45.208 16.831 5.182  -0.173 -0.001 4.141  C21  OTA 15 
OTA O22  O22 O 0 1 N N N 46.019 17.423 5.811  -1.116 -0.028 5.101  O22  OTA 16 
OTA O23  O23 O 0 1 N N N 43.910 17.299 5.061  1.000  0.029  4.445  O23  OTA 17 
OTA O24  O24 O 0 1 N N N 46.047 14.565 5.264  -1.747 -0.040 2.399  O24  OTA 18 
OTA H1   H1  H 0 1 N N N 45.383 9.373  -0.469 -1.876 0.184  -5.162 H1   OTA 19 
OTA H21  1H2 H 0 1 N N N 45.536 9.822  1.815  -2.451 -1.046 -3.340 H21  OTA 20 
OTA H22A 2H2 H 0 0 N N N 46.928 10.526 1.193  -2.925 0.638  -3.004 H22A OTA 21 
OTA H51  1H5 H 0 1 N N N 42.900 12.844 -0.668 1.738  -0.656 -3.329 H51  OTA 22 
OTA H52  2H5 H 0 1 N N N 44.385 12.897 -1.452 1.250  1.043  -3.569 H52  OTA 23 
OTA H61  1H6 H 0 1 N N N 43.593 10.530 -1.642 -0.369 -1.451 -4.266 H61  OTA 24 
OTA H62  2H6 H 0 1 N N N 43.130 10.436 -0.024 0.344  -0.293 -5.410 H62  OTA 25 
OTA H17  H17 H 0 1 N N N 42.861 16.987 1.221  3.952  -1.029 -0.455 H17  OTA 26 
OTA H19  H19 H 0 1 N N N 44.225 16.074 3.179  1.310  0.042  1.984  H19  OTA 27 
OTA H22  H22 H 0 1 N N N 45.875 18.291 6.168  -0.858 -0.023 6.033  H22  OTA 28 
# 
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 
OTA N1  C2   SING N N 1  
OTA N1  C6   SING N N 2  
OTA N1  H1   SING N N 3  
OTA C2  C3   SING N N 4  
OTA C2  H21  SING N N 5  
OTA C2  H22A SING N N 6  
OTA C3  C4   DOUB Y N 7  
OTA C3  S13  SING Y N 8  
OTA C4  C5   SING N N 9  
OTA C4  C15  SING Y N 10 
OTA C5  C6   SING N N 11 
OTA C5  H51  SING N N 12 
OTA C5  H52  SING N N 13 
OTA C6  H61  SING N N 14 
OTA C6  H62  SING N N 15 
OTA S13 C14  SING Y N 16 
OTA C14 C15  DOUB Y N 17 
OTA C14 N19  SING N N 18 
OTA C15 C16  SING N N 19 
OTA C16 O17  SING N N 20 
OTA C16 O18  DOUB N N 21 
OTA O17 H17  SING N N 22 
OTA N19 C20  SING N N 23 
OTA N19 H19  SING N N 24 
OTA C20 C21  SING N N 25 
OTA C20 O24  DOUB N N 26 
OTA C21 O22  SING N N 27 
OTA C21 O23  DOUB N N 28 
OTA O22 H22  SING N N 29 
# 
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 
OTA SMILES           ACDLabs              10.04 O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2                                                                                         
OTA InChI            InChI                1.02b InChI=1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)/f/h12,14,16H 
OTA InChIKey         InChI                1.02b ZIBMATWHOAGNTR-HQWPRHGZCF                                                                                                 
OTA SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O                                                                                           
OTA SMILES           CACTVS               3.341 OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O                                                                                           
OTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O                                                                                       
OTA SMILES           "OpenEye OEToolkits" 1.5.0 C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O                                                                                       
# 
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 
OTA "SYSTEMATIC NAME" ACDLabs              10.04 "2-[(carboxycarbonyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid" 
OTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxycarbonylamino)-4,5,6,7-tetrahydrothieno[5,4-c]pyridine-3-carboxylic acid"   
# 
