data_OTD # _chem_comp.id OTD _chem_comp.name "2-OXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4,6-DICARBOXYLIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HDDP _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-03-01 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 186.122 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OTD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 OTD N1 N1 N 0 1 N N N 26.333 38.861 73.332 3.747 -3.108 0.237 N1 OTD 1 OTD N3 N3 N 0 1 N N N 24.763 40.360 72.264 1.592 -2.820 1.125 N3 OTD 2 OTD C4 C4 C 0 1 N N N 25.591 41.471 72.501 1.411 -1.672 0.401 C4 OTD 3 OTD C5 C5 C 0 1 N N N 26.789 41.349 73.163 2.338 -1.229 -0.455 C5 OTD 4 OTD C6 C6 C 0 1 N N R 27.190 39.963 73.713 3.606 -1.985 -0.676 C6 OTD 5 OTD O61 O61 O 0 1 N N N 28.989 38.648 72.876 3.071 -3.652 -2.338 O61 OTD 6 OTD C61 C61 C 0 1 N N N 28.651 39.649 73.542 3.557 -2.567 -2.052 C61 OTD 7 OTD O62 O62 O 0 1 N N N 29.368 40.421 74.149 4.129 -1.727 -2.948 O62 OTD 8 OTD C41 C41 C 0 1 N N N 25.128 42.819 72.026 0.167 -0.923 0.572 C41 OTD 9 OTD O42 O42 O 0 1 N N N 25.846 43.834 72.245 -0.619 -1.544 1.477 O42 OTD 10 OTD O41 O41 O 0 1 N N N 24.021 42.785 71.430 -0.107 0.108 -0.019 O41 OTD 11 OTD C2 C2 C 0 1 N N N 25.132 39.069 72.679 2.753 -3.581 1.083 C2 OTD 12 OTD O2 O2 O 0 1 N N N 24.437 38.075 72.469 2.899 -4.596 1.767 O2 OTD 13 OTD HN1 HN1 H 0 1 N N N 26.616 37.926 73.546 4.644 -3.584 0.258 HN1 OTD 14 OTD HN3 HN3 H 0 1 N N N 23.892 40.491 71.790 0.844 -3.117 1.744 HN3 OTD 15 OTD H5 H5 H 0 1 N N N 27.436 42.204 73.296 2.186 -0.314 -1.020 H5 OTD 16 OTD H6 H6 H 0 1 N N N 27.014 40.070 74.794 4.484 -1.343 -0.573 H6 OTD 17 OTD HO62 HO62 H 0 0 N N N 30.275 40.156 74.051 4.108 -2.093 -3.858 HO62 OTD 18 OTD HO42 HO42 H 0 0 N N N 25.423 44.605 71.885 -1.465 -1.069 1.619 HO42 OTD 19 # # 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 OTD N1 C2 SING N N 1 OTD N1 C6 SING N N 2 OTD N1 HN1 SING N N 3 OTD N3 C4 SING N N 4 OTD N3 C2 SING N N 5 OTD N3 HN3 SING N N 6 OTD C4 C41 SING N N 7 OTD C4 C5 DOUB N N 8 OTD C5 C6 SING N N 9 OTD C5 H5 SING N N 10 OTD C6 C61 SING N N 11 OTD C6 H6 SING N N 12 OTD O61 C61 DOUB N N 13 OTD C61 O62 SING N N 14 OTD O62 HO62 SING N N 15 OTD C41 O41 DOUB N N 16 OTD C41 O42 SING N N 17 OTD O42 HO42 SING N N 18 OTD C2 O2 DOUB N N 19 # # 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 OTD SMILES ACDLabs 10.04 "O=C(O)C1C=C(C(=O)O)NC(=O)N1" OTD SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1NC(=O)NC(=C1)C(O)=O" OTD SMILES CACTVS 3.341 "OC(=O)[CH]1NC(=O)NC(=C1)C(O)=O" OTD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)N[C@H]1C(=O)O)C(=O)O" OTD SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)NC1C(=O)O)C(=O)O" OTD InChI InChI 1.03 "InChI=1S/C6H6N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h1-2H,(H,9,10)(H,11,12)(H2,7,8,13)/t2-/m1/s1" OTD InChIKey InChI 1.03 WVCOMWPLPGATRR-UWTATZPHSA-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 OTD "SYSTEMATIC NAME" ACDLabs 10.04 "(4R)-2-oxo-1,2,3,4-tetrahydropyrimidine-4,6-dicarboxylic acid" OTD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R)-2-oxo-3,4-dihydro-1H-pyrimidine-4,6-dicarboxylic 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 OTD "Create component" 2007-03-01 RCSB OTD "Modify descriptor" 2011-06-04 RCSB OTD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OTD _pdbx_chem_comp_synonyms.name HDDP _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##