data_EJZ # _chem_comp.id EJZ _chem_comp.name "5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H3 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5 Nitroorotic Acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-12 _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 201.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJZ _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 3MHU _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 EJZ O1 O1 O 0 1 N N N -10.342 55.691 32.377 -1.911 1.808 1.129 O1 EJZ 1 EJZ C1 C1 C 0 1 N N N -10.752 55.841 31.230 -1.416 1.496 0.065 C1 EJZ 2 EJZ O4 O4 O 0 1 N N N -11.947 55.938 30.890 -2.037 1.817 -1.086 O4 EJZ 3 EJZ C2 C2 C 0 1 N N N -9.744 55.950 30.159 -0.126 0.766 0.033 C2 EJZ 4 EJZ C3 C3 C 0 1 N N N -8.865 57.107 30.178 -0.107 -0.592 0.007 C3 EJZ 5 EJZ N3 N3 N 1 1 N N N -8.955 58.092 31.188 -1.368 -1.368 0.011 N3 EJZ 6 EJZ O6 O6 O 0 1 N N N -7.929 58.603 31.621 -2.438 -0.791 -0.059 O6 EJZ 7 EJZ O5 O5 O -1 1 N N N -10.051 58.449 31.619 -1.335 -2.583 0.083 O5 EJZ 8 EJZ N1 N1 N 0 1 N N N -9.659 55.031 29.178 1.065 1.460 0.023 N1 EJZ 9 EJZ C4 C4 C 0 1 N N N -8.731 55.171 28.190 2.244 0.817 -0.007 C4 EJZ 10 EJZ O2 O2 O 0 1 N N N -8.695 54.232 27.213 3.272 1.466 -0.014 O2 EJZ 11 EJZ N2 N2 N 0 1 N N N -7.887 56.245 28.132 2.318 -0.525 -0.028 N2 EJZ 12 EJZ C5 C5 C 0 1 N N N -7.900 57.211 29.083 1.194 -1.272 -0.025 C5 EJZ 13 EJZ O3 O3 O 0 1 N N N -7.067 58.275 29.048 1.257 -2.487 -0.049 O3 EJZ 14 EJZ HN1 HN1 H 0 1 N N N -10.277 54.245 29.175 1.051 2.430 0.037 HN1 EJZ 15 EJZ HN2 HN2 H 0 1 N N N -7.244 56.320 27.369 3.185 -0.960 -0.050 HN2 EJZ 16 EJZ H3 H3 H 0 1 N N N -12.501 55.878 31.659 -2.874 2.296 -1.014 H3 EJZ 17 # # 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 EJZ O1 C1 DOUB N N 1 EJZ C1 O4 SING N N 2 EJZ C1 C2 SING N N 3 EJZ C2 C3 DOUB N N 4 EJZ C2 N1 SING N N 5 EJZ C3 N3 SING N N 6 EJZ C3 C5 SING N N 7 EJZ N3 O6 DOUB N N 8 EJZ N3 O5 SING N N 9 EJZ N1 C4 SING N N 10 EJZ N1 HN1 SING N N 11 EJZ C4 O2 DOUB N N 12 EJZ C4 N2 SING N N 13 EJZ N2 C5 SING N N 14 EJZ N2 HN2 SING N N 15 EJZ C5 O3 DOUB N N 16 EJZ O4 H3 SING N N 17 # # 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 EJZ SMILES ACDLabs 12.01 "O=C1NC(C(=O)O)=C(C(=O)N1)[N+]([O-])=O" EJZ SMILES_CANONICAL CACTVS 3.370 "OC(=O)C1=C(C(=O)NC(=O)N1)[N+]([O-])=O" EJZ SMILES CACTVS 3.370 "OC(=O)C1=C(C(=O)NC(=O)N1)[N+]([O-])=O" EJZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1(=C(NC(=O)NC1=O)C(=O)O)[N+](=O)[O-]" EJZ SMILES "OpenEye OEToolkits" 1.7.0 "C1(=C(NC(=O)NC1=O)C(=O)O)[N+](=O)[O-]" EJZ InChI InChI 1.03 "InChI=1S/C5H3N3O6/c9-3-2(8(13)14)1(4(10)11)6-5(12)7-3/h(H,10,11)(H2,6,7,9,12)" EJZ InChIKey InChI 1.03 OPGJGRWULGFTOS-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 EJZ "SYSTEMATIC NAME" ACDLabs 12.01 "5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EJZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-nitro-2,4-dioxo-1H-pyrimidine-6-carboxylic 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 EJZ "Create component" 2010-04-12 RCSB EJZ "Modify descriptor" 2011-06-04 RCSB EJZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EJZ _pdbx_chem_comp_synonyms.name "5 Nitroorotic Acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##