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                    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                        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 InChI            InChI                1.02b InChI=1/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)/f/h11,13,15H 
COL InChIKey         InChI                1.02b ZPDVRWNOCOREGF-NLRSHAIYCT                                                                                            
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                                                                                  
# 
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"   
# 
