data_DDP # _chem_comp.id DDP _chem_comp.name 2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-05-08 _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 142.116 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DDP _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 1IL5 _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 DDP C5 C5 C 0 1 Y N N -15.305 36.134 39.568 0.000 -0.019 -1.064 C5 DDP 1 DDP N7 N7 N 0 1 N N N -14.854 36.411 38.267 0.000 -0.027 -2.471 N7 DDP 2 DDP C4 C4 C 0 1 Y N N -14.438 35.854 40.641 -1.197 -0.015 -0.349 C4 DDP 3 DDP N3 N3 N 0 1 Y N N -14.955 35.594 41.867 -1.157 -0.008 0.978 N3 DDP 4 DDP C2 C2 C 0 1 Y N N -16.285 35.597 42.088 0.000 -0.004 1.622 C2 DDP 5 DDP N2 N2 N 0 1 N N N -16.783 35.322 43.370 0.000 0.003 3.009 N2 DDP 6 DDP N1 N1 N 0 1 Y N N -17.134 35.866 41.064 1.157 -0.003 0.978 N1 DDP 7 DDP C6 C6 C 0 1 Y N N -16.684 36.135 39.815 1.197 -0.016 -0.349 C6 DDP 8 DDP O6 O6 O 0 1 N N N -17.511 36.360 38.972 2.387 -0.020 -1.001 O6 DDP 9 DDP O9 O9 O 0 1 N N N -13.058 35.841 40.457 -2.387 -0.018 -1.001 O9 DDP 10 DDP H71 1H7 H 0 1 N N N -15.482 36.613 37.489 0.840 -0.030 -2.956 H71 DDP 11 DDP H72 2H7 H 0 1 N N N -14.256 35.635 37.980 -0.840 -0.029 -2.955 H72 DDP 12 DDP H21 1H2 H 0 1 N N N -17.789 35.324 43.537 0.840 0.005 3.494 H21 DDP 13 DDP H22 2H2 H 0 1 N N N -16.344 35.963 44.030 -0.840 0.010 3.494 H22 DDP 14 DDP H61 1H6 H 0 1 N N N -18.446 36.360 39.139 2.632 0.904 -1.141 H61 DDP 15 DDP H91 1H9 H 0 1 N N N -12.472 35.652 41.181 -2.631 0.906 -1.141 H91 DDP 16 # 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 DDP C5 N7 SING N N 1 DDP C5 C4 DOUB Y N 2 DDP C5 C6 SING Y N 3 DDP N7 H71 SING N N 4 DDP N7 H72 SING N N 5 DDP C4 N3 SING Y N 6 DDP C4 O9 SING N N 7 DDP N3 C2 DOUB Y N 8 DDP C2 N2 SING N N 9 DDP C2 N1 SING Y N 10 DDP N2 H21 SING N N 11 DDP N2 H22 SING N N 12 DDP N1 C6 DOUB Y N 13 DDP C6 O6 SING N N 14 DDP O6 H61 SING N N 15 DDP O9 H91 SING N N 16 # 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 DDP SMILES ACDLabs 10.04 "Oc1nc(nc(O)c1N)N" DDP SMILES_CANONICAL CACTVS 3.341 "Nc1nc(O)c(N)c(O)n1" DDP SMILES CACTVS 3.341 "Nc1nc(O)c(N)c(O)n1" DDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1(c(nc(nc1O)N)O)N" DDP SMILES "OpenEye OEToolkits" 1.5.0 "c1(c(nc(nc1O)N)O)N" DDP InChI InChI 1.03 "InChI=1S/C4H6N4O2/c5-1-2(9)7-4(6)8-3(1)10/h5H2,(H4,6,7,8,9,10)" DDP InChIKey InChI 1.03 HWSJQFCTYLBBOF-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 DDP "SYSTEMATIC NAME" ACDLabs 10.04 2,5-diaminopyrimidine-4,6-diol DDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-diaminopyrimidine-4,6-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DDP "Create component" 2001-05-08 RCSB DDP "Modify descriptor" 2011-06-04 RCSB #