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 DICOUMAROL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 Corina _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 -1.550 -0.253 -1.327 O5 DTC 1 DTC C10 C10 C 0 1 Y N N 19.375 -35.770 53.255 -2.510 -0.821 -0.556 C10 DTC 2 DTC C9 C9 C 0 1 Y N N 20.359 -35.558 54.315 -3.011 -0.167 0.580 C9 DTC 3 DTC C8 C8 C 0 1 N N N 21.579 -36.288 54.273 -2.505 1.173 0.933 C8 DTC 4 DTC O17 O17 O 0 1 N N N 22.533 -36.106 55.284 -3.068 1.874 1.747 O17 DTC 5 DTC C7 C7 C 0 1 N N R 21.861 -37.227 53.214 -1.242 1.628 0.221 C7 DTC 6 DTC C15 C15 C 0 1 N N N 23.184 -38.066 53.311 -0.007 1.075 0.936 C15 DTC 7 DTC C6 C6 C 0 1 N N N 20.875 -37.421 52.171 -1.324 1.067 -1.187 C6 DTC 8 DTC O16 O16 O 0 1 N N N 21.096 -38.299 51.107 -1.192 1.782 -2.151 O16 DTC 9 DTC C1 C1 C 0 1 Y N N 20.053 -34.637 55.352 -3.988 -0.780 1.368 C1 DTC 10 DTC C2 C2 C 0 1 Y N N 18.808 -33.947 55.371 -4.465 -2.026 1.019 C2 DTC 11 DTC C3 C3 C 0 1 Y N N 17.858 -34.166 54.342 -3.977 -2.667 -0.108 C3 DTC 12 DTC C4 C4 C 0 1 Y N N 18.153 -35.077 53.282 -3.007 -2.073 -0.892 C4 DTC 13 DTC C5 C5 C 0 1 Y N N 25.868 -34.977 50.215 3.931 -0.858 1.402 C5 DTC 14 DTC C20 C20 C 0 1 Y N N 25.620 -36.225 50.883 2.990 -0.193 0.613 C20 DTC 15 DTC C19 C19 C 0 1 Y N N 26.571 -37.281 50.730 2.520 -0.783 -0.571 C19 DTC 16 DTC C18 C18 C 0 1 Y N N 27.796 -37.059 50.030 3.014 -2.023 -0.952 C18 DTC 17 DTC C17 C17 C 0 1 Y N N 28.004 -35.839 49.318 3.948 -2.669 -0.167 C17 DTC 18 DTC C16 C16 C 0 1 Y N N 27.027 -34.794 49.404 4.404 -2.092 1.008 C16 DTC 19 DTC O21 O21 O 0 1 N N N 26.380 -38.535 51.408 1.588 -0.169 -1.340 O21 DTC 20 DTC C12 C12 C 0 1 N N N 25.259 -38.787 52.251 1.374 1.146 -1.145 C12 DTC 21 DTC O32 O32 O 0 1 N N N 25.192 -40.017 52.942 1.278 1.908 -2.078 O32 DTC 22 DTC C13 C13 C 0 1 N N S 24.255 -37.799 52.424 1.256 1.643 0.285 C13 DTC 23 DTC C14 C14 C 0 1 N N N 24.476 -36.426 51.736 2.491 1.136 1.012 C14 DTC 24 DTC O38 O38 O 0 1 N N N 23.602 -35.376 51.957 3.037 1.790 1.875 O38 DTC 25 DTC HC7 HC7 H 0 1 N N N 22.295 -36.995 52.230 -1.201 2.717 0.191 HC7 DTC 26 DTC H151 H151 H 0 0 N N N 23.578 -37.900 54.325 -0.036 1.365 1.987 H151 DTC 27 DTC H152 H152 H 0 0 N N N 22.896 -39.113 53.136 0.001 -0.012 0.859 H152 DTC 28 DTC HC1 HC1 H 0 1 N N N 20.774 -34.458 56.136 -4.369 -0.281 2.247 HC1 DTC 29 DTC HC2 HC2 H 0 1 N N N 18.587 -33.256 56.171 -5.220 -2.503 1.626 HC2 DTC 30 DTC HC3 HC3 H 0 1 N N N 16.912 -33.645 54.359 -4.358 -3.641 -0.377 HC3 DTC 31 DTC HC4 HC4 H 0 1 N N N 17.431 -35.234 52.495 -2.635 -2.583 -1.768 HC4 DTC 32 DTC HC5 HC5 H 0 1 N N N 25.166 -34.165 50.329 4.290 -0.406 2.315 HC5 DTC 33 DTC H18 H18 H 0 1 N N N 28.567 -37.816 50.039 2.666 -2.484 -1.865 H18 DTC 34 DTC H17 H17 H 0 1 N N N 28.892 -35.705 48.718 4.326 -3.634 -0.470 H17 DTC 35 DTC H16 H16 H 0 1 N N N 27.168 -33.873 48.858 5.131 -2.609 1.615 H16 DTC 36 DTC H13 H13 H 0 1 N N N 23.334 -37.801 51.823 1.229 2.732 0.303 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 12.01 "O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3" DTC InChI InChI 1.03 "InChI=1S/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 1.03 HIZKPJUTKKJDGA-BETUJISGSA-N DTC SMILES_CANONICAL CACTVS 3.370 "O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O" DTC SMILES CACTVS 3.370 "O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O" DTC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O" DTC SMILES "OpenEye OEToolkits" 1.7.2 "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 12.01 "(3R,3'S)-3,3'-methanediylbis(2H-chromene-2,4(3H)-dione)" DTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-[[2,4-bis(oxidanylidene)chromen-3-yl]methyl]chromene-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DTC "Create component" 2003-03-11 RCSB DTC "Modify descriptor" 2011-06-04 RCSB DTC "Modify synonyms" 2011-10-13 RCSB DTC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DTC _pdbx_chem_comp_synonyms.name DICOUMAROL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##