data_DTC
# 
_chem_comp.id                                    DTC 
_chem_comp.name                                  BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-11 
_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                        336.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DTC 
_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        1OOQ 
_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 
DTC O5   O5   O 0 1 N N N 19.654 -36.682 52.201 0.157  -1.325 1.494  O5   DTC 1  
DTC C10  C10  C 0 1 Y N N 19.375 -35.770 53.255 0.801  -0.576 2.425  C10  DTC 2  
DTC C9   C9   C 0 1 Y N N 20.359 -35.558 54.315 0.204  0.581  2.949  C9   DTC 3  
DTC C8   C8   C 0 1 N N N 21.579 -36.288 54.273 -1.145 0.967  2.501  C8   DTC 4  
DTC O17  O17  O 0 1 N N N 22.533 -36.106 55.284 -1.804 1.787  3.104  O17  DTC 5  
DTC C7   C7   C 0 1 N N R 21.861 -37.227 53.214 -1.671 0.289  1.241  C7   DTC 6  
DTC C15  C15  C 0 1 N N N 23.184 -38.066 53.311 -1.141 1.008  -0.000 C15  DTC 7  
DTC C6   C6   C 0 1 N N N 20.875 -37.421 52.171 -1.163 -1.140 1.286  C6   DTC 8  
DTC O16  O16  O 0 1 N N N 21.096 -38.299 51.107 -1.912 -2.077 1.137  O16  DTC 9  
DTC C1   C1   C 0 1 Y N N 20.053 -34.637 55.352 0.884  1.351  3.895  C1   DTC 10 
DTC C2   C2   C 0 1 Y N N 18.808 -33.947 55.371 2.138  0.965  4.316  C2   DTC 11 
DTC C3   C3   C 0 1 Y N N 17.858 -34.166 54.342 2.723  -0.183 3.805  C3   DTC 12 
DTC C4   C4   C 0 1 Y N N 18.153 -35.077 53.282 2.062  -0.950 2.866  C4   DTC 13 
DTC C5   C5   C 0 1 Y N N 25.868 -34.977 50.215 0.918  1.358  -3.875 C5   DTC 14 
DTC C20  C20  C 0 1 Y N N 25.620 -36.225 50.883 0.217  0.590  -2.942 C20  DTC 15 
DTC C19  C19  C 0 1 Y N N 26.571 -37.281 50.730 0.790  -0.581 -2.424 C19  DTC 16 
DTC C18  C18  C 0 1 Y N N 27.796 -37.059 50.030 2.047  -0.975 -2.859 C18  DTC 17 
DTC C17  C17  C 0 1 Y N N 28.004 -35.839 49.318 2.728  -0.211 -3.786 C17  DTC 18 
DTC C16  C16  C 0 1 Y N N 27.027 -34.794 49.404 2.168  0.952  -4.290 C16  DTC 19 
DTC O21  O21  O 0 1 N N N 26.380 -38.535 51.408 0.125  -1.327 -1.505 O21  DTC 20 
DTC C12  C12  C 0 1 N N N 25.259 -38.787 52.251 -1.194 -1.120 -1.305 C12  DTC 21 
DTC O32  O32  O 0 1 N N N 25.192 -40.017 52.942 -1.960 -2.044 -1.171 O32  DTC 22 
DTC C13  C13  C 0 1 N N S 24.255 -37.799 52.424 -1.676 0.317  -1.256 C13  DTC 23 
DTC C14  C14  C 0 1 N N N 24.476 -36.426 51.736 -1.130 1.000  -2.499 C14  DTC 24 
DTC O38  O38  O 0 1 N N N 23.602 -35.376 51.957 -1.768 1.839  -3.099 O38  DTC 25 
DTC HC7  HC7  H 0 1 N N N 22.300 -36.991 52.216 -2.761 0.296  1.240  HC7  DTC 26 
DTC H151 1H15 H 0 0 N N N 23.566 -38.002 54.356 -1.472 2.047  0.011  H151 DTC 27 
DTC H152 2H15 H 0 0 N N N 22.923 -39.147 53.234 -0.052 0.974  -0.003 H152 DTC 28 
DTC HC1  HC1  H 0 1 N N N 20.790 -34.455 56.151 0.429  2.246  4.294  HC1  DTC 29 
DTC HC2  HC2  H 0 1 N N N 18.578 -33.240 56.186 2.667  1.558  5.046  HC2  DTC 30 
DTC HC3  HC3  H 0 1 N N N 16.894 -33.630 54.366 3.704  -0.480 4.144  HC3  DTC 31 
DTC HC4  HC4  H 0 1 N N N 17.425 -35.248 52.471 2.528  -1.843 2.474  HC4  DTC 32 
DTC HC5  HC5  H 0 1 N N N 25.154 -34.143 50.327 0.484  2.265  -4.268 HC5  DTC 33 
DTC H18  H18  H 0 1 N N N 28.583 -37.831 50.039 2.493  -1.879 -2.472 H18  DTC 34 
DTC H17  H17  H 0 1 N N N 28.912 -35.704 48.706 3.706  -0.522 -4.120 H17  DTC 35 
DTC H16  H16  H 0 1 N N N 27.166 -33.851 48.847 2.714  1.542  -5.012 H16  DTC 36 
DTC H13  H13  H 0 1 N N N 23.321 -37.800 51.814 -2.766 0.346  -1.263 H13  DTC 37 
# 
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 
DTC O5  C10  SING N N 1  
DTC O5  C6   SING N N 2  
DTC C10 C9   DOUB Y N 3  
DTC C10 C4   SING Y N 4  
DTC C9  C8   SING N N 5  
DTC C9  C1   SING Y N 6  
DTC C8  O17  DOUB N N 7  
DTC C8  C7   SING N N 8  
DTC C7  C15  SING N N 9  
DTC C7  C6   SING N N 10 
DTC C7  HC7  SING N N 11 
DTC C15 C13  SING N N 12 
DTC C15 H151 SING N N 13 
DTC C15 H152 SING N N 14 
DTC C6  O16  DOUB N N 15 
DTC C1  C2   DOUB Y N 16 
DTC C1  HC1  SING N N 17 
DTC C2  C3   SING Y N 18 
DTC C2  HC2  SING N N 19 
DTC C3  C4   DOUB Y N 20 
DTC C3  HC3  SING N N 21 
DTC C4  HC4  SING N N 22 
DTC C5  C20  DOUB Y N 23 
DTC C5  C16  SING Y N 24 
DTC C5  HC5  SING N N 25 
DTC C20 C19  SING Y N 26 
DTC C20 C14  SING N N 27 
DTC C19 C18  DOUB Y N 28 
DTC C19 O21  SING N N 29 
DTC C18 C17  SING Y N 30 
DTC C18 H18  SING N N 31 
DTC C17 C16  DOUB Y N 32 
DTC C17 H17  SING N N 33 
DTC C16 H16  SING N N 34 
DTC O21 C12  SING N N 35 
DTC C12 O32  DOUB N N 36 
DTC C12 C13  SING N N 37 
DTC C13 C14  SING N N 38 
DTC C13 H13  SING N N 39 
DTC C14 O38  DOUB N N 40 
# 
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 
DTC SMILES           ACDLabs              10.04 O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3                                                                              
DTC InChI            InChI                1.02b InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+ 
DTC InChIKey         InChI                1.02b HIZKPJUTKKJDGA-BETUJISGBG                                                                                                
DTC SMILES_CANONICAL CACTVS               3.341 O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O                                                                       
DTC SMILES           CACTVS               3.341 O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O                                                                          
DTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O                                                                          
DTC SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=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 
DTC "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,3'S)-3,3'-methanediylbis(2H-chromene-2,4(3H)-dione)" 
DTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(2,4-dioxochroman-3-yl)methyl]chroman-2,4-dione        
# 
