data_OZD # _chem_comp.id OZD _chem_comp.name "6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-22 _chem_comp.pdbx_modified_date 2020-02-14 _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 240.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OZD _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 6PUG _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 OZD C5 C1 C 0 1 N N N 4.427 63.863 163.406 2.504 -1.867 0.433 C5 OZD 1 OZD C6 C2 C 0 1 N N N 5.695 63.275 162.852 2.398 -3.393 0.493 C6 OZD 2 OZD C1 C3 C 0 1 N N N 1.791 68.518 160.188 -3.528 -0.748 0.148 C1 OZD 3 OZD C4 C4 C 0 1 N N N 2.451 64.105 161.987 1.034 0.053 0.051 C4 OZD 4 OZD C3 C5 C 0 1 N N N 1.520 64.943 161.321 -0.228 0.613 -0.224 C3 OZD 5 OZD C2 C6 C 0 1 N N N 1.292 67.093 160.440 -2.423 0.123 0.241 C2 OZD 6 OZD N N1 N 0 1 N N N 1.999 66.235 161.084 -1.310 -0.163 -0.389 N OZD 7 OZD C C7 C 0 1 N N N 3.008 68.926 160.977 -4.808 -0.420 0.873 C OZD 8 OZD C7 C8 C 0 1 N N N 0.879 62.292 161.972 1.975 2.217 0.117 C7 OZD 9 OZD C8 C9 C 0 1 N N N 0.212 64.435 160.950 -0.321 2.077 -0.325 C8 OZD 10 OZD N1 N2 N 0 1 N N N 3.669 64.539 162.365 1.185 -1.297 0.151 N1 OZD 11 OZD N2 N3 N 0 1 N N N 2.100 62.826 162.283 2.105 0.885 0.211 N2 OZD 12 OZD N3 N4 N 0 1 N N N 0.003 63.120 161.318 0.799 2.809 -0.150 N3 OZD 13 OZD O1 O1 O 0 1 N N N 6.598 64.314 162.447 2.035 -3.896 -0.794 O1 OZD 14 OZD O2 O2 O 0 1 N N N 0.581 61.134 162.265 2.959 2.914 0.268 O2 OZD 15 OZD O3 O3 O 0 1 N N N -0.674 65.063 160.382 -1.385 2.617 -0.562 O3 OZD 16 OZD H1 H1 H 0 1 N N N 4.680 64.587 164.194 2.867 -1.491 1.389 H1 OZD 17 OZD H2 H2 H 0 1 N N N 3.813 63.056 163.833 3.199 -1.583 -0.357 H2 OZD 18 OZD H3 H3 H 0 1 N N N 5.453 62.647 161.982 3.359 -3.812 0.789 H3 OZD 19 OZD H4 H4 H 0 1 N N N 6.176 62.659 163.626 1.638 -3.675 1.221 H4 OZD 20 OZD H8 H8 H 0 1 N N N 0.321 66.801 160.067 -2.493 1.024 0.831 H8 OZD 21 OZD H9 H9 H 0 1 N N N 3.178 70.006 160.858 -5.194 0.535 0.515 H9 OZD 22 OZD H10 H10 H 0 1 N N N 2.850 68.695 162.041 -5.543 -1.202 0.685 H10 OZD 23 OZD H11 H11 H 0 1 N N N 3.885 68.374 160.609 -4.613 -0.354 1.944 H11 OZD 24 OZD H12 H12 H 0 1 N N N 4.241 64.524 161.545 0.418 -1.880 0.036 H12 OZD 25 OZD H13 H13 H 0 1 N N N -0.886 62.728 161.081 0.754 3.776 -0.213 H13 OZD 26 OZD H14 H14 H 0 1 N N N 7.393 63.926 162.100 1.949 -4.859 -0.831 H14 OZD 27 OZD O4 O4 O 0 1 N N N 1.308 69.471 159.625 -3.449 -1.762 -0.516 O4 OZD 28 OZD H5 H5 H 0 1 N N N 2.767 62.246 162.751 2.978 0.505 0.398 H5 OZD 29 # # 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 OZD C1 C2 SING N N 1 OZD C1 C SING N N 2 OZD O3 C8 DOUB N N 3 OZD C2 N DOUB N N 4 OZD C8 N3 SING N N 5 OZD C8 C3 SING N N 6 OZD N C3 SING N N 7 OZD N3 C7 SING N N 8 OZD C3 C4 DOUB N N 9 OZD C7 O2 DOUB N N 10 OZD C7 N2 SING N N 11 OZD C4 N2 SING N N 12 OZD C4 N1 SING N N 13 OZD N1 C5 SING N N 14 OZD O1 C6 SING N N 15 OZD C6 C5 SING N N 16 OZD C5 H1 SING N N 17 OZD C5 H2 SING N N 18 OZD C6 H3 SING N N 19 OZD C6 H4 SING N N 20 OZD C2 H8 SING N N 21 OZD C H9 SING N N 22 OZD C H10 SING N N 23 OZD C H11 SING N N 24 OZD N1 H12 SING N N 25 OZD N3 H13 SING N N 26 OZD O1 H14 SING N N 27 OZD C1 O4 DOUB N N 28 OZD N2 H5 SING N N 29 # # 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 OZD SMILES ACDLabs 12.01 "C(CO)NC=1NC(=O)NC(C=1\N=C\C(C)=O)=O" OZD InChI InChI 1.03 "InChI=1S/C9H12N4O4/c1-5(15)4-11-6-7(10-2-3-14)12-9(17)13-8(6)16/h4,14H,2-3H2,1H3,(H3,10,12,13,16,17)/b11-4+" OZD InChIKey InChI 1.03 HVWXIWYEXZLAAS-NYYWCZLTSA-N OZD SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NCCO)NC(=O)NC1=O" OZD SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NCCO)NC(=O)NC1=O" OZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCO" OZD SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO" # # 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 OZD "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione" OZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(2-hydroxyethylamino)-5-[(~{E})-2-oxidanylidenepropylideneamino]-1~{H}-pyrimidine-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 OZD "Create component" 2019-07-22 RCSB OZD "Create component" 2019-09-24 RCSB OZD "Initial release" 2020-02-19 RCSB ##