data_COL # _chem_comp.id COL _chem_comp.name "2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-26 _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 287.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code COL _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 1GFY _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 COL S1 S1 S 0 1 N N N 14.194 45.059 17.006 1.085 -0.378 -4.417 S1 COL 1 COL C2 C2 C 0 1 N N N 13.958 45.570 18.702 1.969 0.169 -2.927 C2 COL 2 COL C3 C3 C 0 1 Y N N 12.499 45.548 18.970 1.035 0.101 -1.753 C3 COL 3 COL C4 C4 C 0 1 Y N N 11.449 45.264 18.167 -0.307 0.036 -1.727 C4 COL 4 COL C5 C5 C 0 1 N N N 11.406 44.649 16.812 -1.191 0.011 -2.965 C5 COL 5 COL C6 C6 C 0 1 N N N 12.761 43.942 16.720 -0.453 0.559 -4.180 C6 COL 6 COL S13 S13 S 0 1 Y N N 11.996 46.235 20.479 1.528 0.097 -0.046 S13 COL 7 COL C14 C14 C 0 1 Y N N 10.401 46.044 20.020 -0.032 0.010 0.696 C14 COL 8 COL C15 C15 C 0 1 Y N N 10.166 45.556 18.818 -0.893 -0.018 -0.389 C15 COL 9 COL C16 C16 C 0 1 N N N 8.729 45.429 18.284 -2.343 -0.094 -0.201 C16 COL 10 COL O17 O17 O 0 1 N N N 7.738 45.423 18.957 -3.070 1.036 -0.093 O17 COL 11 COL O18 O18 O 0 1 N N N 8.667 45.355 17.013 -2.892 -1.178 -0.142 O18 COL 12 COL N19 N19 N 0 1 N N N 9.308 46.505 20.851 -0.343 -0.026 2.043 N19 COL 13 COL C20 C20 C 0 1 N N N 9.498 47.204 21.976 0.640 0.004 2.963 C20 COL 14 COL C21 C21 C 0 1 N N N 8.159 47.645 22.546 0.304 -0.035 4.417 C21 COL 15 COL O22 O22 O 0 1 N N N 7.158 46.717 22.400 1.286 -0.004 5.336 O22 COL 16 COL O23 O23 O 0 1 N N N 7.942 48.586 23.234 -0.854 -0.097 4.770 O23 COL 17 COL O24 O24 O 0 1 N N N 10.569 47.268 22.601 1.800 0.066 2.610 O24 COL 18 COL H21 1H2 H 0 1 N N N 14.543 44.958 19.427 2.312 1.195 -3.063 H21 COL 19 COL H22A 2H2 H 0 0 N N N 14.428 46.554 18.930 2.825 -0.482 -2.751 H22A COL 20 COL H51 1H5 H 0 1 N N N 10.523 43.994 16.623 -2.078 0.617 -2.783 H51 COL 21 COL H52 2H5 H 0 1 N N N 11.193 45.362 15.981 -1.496 -1.015 -3.166 H52 COL 22 COL H61 1H6 H 0 1 N N N 12.863 43.411 15.744 -0.218 1.611 -4.019 H61 COL 23 COL H62 2H6 H 0 1 N N N 12.797 43.068 17.411 -1.082 0.457 -5.065 H62 COL 24 COL H17 H17 H 0 1 N N N 6.850 45.344 18.627 -4.028 0.985 0.030 H17 COL 25 COL H19 H19 H 0 1 N N N 8.329 46.323 20.626 -1.270 -0.076 2.325 H19 COL 26 COL H22 H22 H 0 1 N N N 6.321 46.992 22.756 1.069 -0.030 6.278 H22 COL 27 # 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 COL S1 C2 SING N N 1 COL S1 C6 SING N N 2 COL C2 C3 SING N N 3 COL C2 H21 SING N N 4 COL C2 H22A SING N N 5 COL C3 C4 DOUB Y N 6 COL C3 S13 SING Y N 7 COL C4 C5 SING N N 8 COL C4 C15 SING Y N 9 COL C5 C6 SING N N 10 COL C5 H51 SING N N 11 COL C5 H52 SING N N 12 COL C6 H61 SING N N 13 COL C6 H62 SING N N 14 COL S13 C14 SING Y N 15 COL C14 C15 DOUB Y N 16 COL C14 N19 SING N N 17 COL C15 C16 SING N N 18 COL C16 O17 SING N N 19 COL C16 O18 DOUB N N 20 COL O17 H17 SING N N 21 COL N19 C20 SING N N 22 COL N19 H19 SING N N 23 COL C20 C21 SING N N 24 COL C20 O24 DOUB N N 25 COL C21 O22 SING N N 26 COL C21 O23 DOUB N N 27 COL O22 H22 SING N N 28 # 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 COL SMILES ACDLabs 10.04 "O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2" COL SMILES_CANONICAL CACTVS 3.341 "OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O" COL SMILES CACTVS 3.341 "OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O" COL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CSCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O" COL SMILES "OpenEye OEToolkits" 1.5.0 "C1CSCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O" COL InChI InChI 1.03 "InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)" COL InChIKey InChI 1.03 ZPDVRWNOCOREGF-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 COL "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(carboxycarbonyl)amino]-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylic acid" COL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxycarbonylamino)-5,7-dihydro-4H-thieno[5,4-c]thiopyran-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 COL "Create component" 2000-06-26 RCSB COL "Modify descriptor" 2011-06-04 RCSB #