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 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 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 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" OTA InChI InChI 1.03 "InChI=1S/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)" OTA InChIKey InChI 1.03 ZIBMATWHOAGNTR-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OTA "Create component" 2000-04-18 RCSB OTA "Modify descriptor" 2011-06-04 RCSB #