data_P1J # _chem_comp.id P1J _chem_comp.name "N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-23 _chem_comp.pdbx_modified_date 2020-03-27 _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 227.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1J _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 6PVC _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 P1J C1 C1 C 0 1 N N N 3.582 37.014 -49.309 -3.406 -0.748 -0.002 C1 P1J 1 P1J C2 C2 C 0 1 N N N 5.025 36.862 -48.956 -2.433 0.433 0.001 C2 P1J 2 P1J C4 C3 C 0 1 N N N 8.070 38.170 -50.626 1.370 0.288 -0.000 C4 P1J 3 P1J C5 C4 C 0 1 N N N 9.270 37.845 -51.175 1.612 -1.049 0.002 C5 P1J 4 P1J C6 C5 C 0 1 N N N 10.224 38.867 -51.426 3.007 -1.506 0.001 C6 P1J 5 P1J C7 C6 C 0 1 N N N 8.645 40.495 -50.507 3.700 0.727 -0.005 C7 P1J 6 P1J N N1 N 0 1 N N N 5.914 37.711 -49.733 -1.056 -0.069 -0.001 N P1J 7 P1J C C7 C 0 1 N N N 3.071 38.423 -49.215 -4.822 -0.232 -0.001 C P1J 8 P1J O O1 O 0 1 N N N 3.765 39.384 -48.956 -5.851 -1.094 -0.003 O P1J 9 P1J C3 C8 C 0 1 N N N 6.994 37.218 -50.340 -0.023 0.796 0.001 C3 P1J 10 P1J N1 N2 N 0 1 N N N 9.840 40.143 -51.069 3.993 -0.585 -0.003 N1 P1J 11 P1J N2 N3 N 0 1 N N N 7.769 39.470 -50.297 2.431 1.168 0.002 N2 P1J 12 P1J O1 O2 O 0 1 N N N 1.777 38.497 -49.463 -5.031 0.959 0.002 O1 P1J 13 P1J O2 O3 O 0 1 N N N 7.107 36.029 -50.625 -0.234 1.993 0.004 O2 P1J 14 P1J O3 O4 O 0 1 N N N 11.336 38.699 -51.941 3.269 -2.694 0.004 O3 P1J 15 P1J O4 O5 O 0 1 N N N 8.397 41.642 -50.161 4.607 1.536 -0.003 O4 P1J 16 P1J H1 H1 H 0 1 N N N 2.992 36.386 -48.625 -3.241 -1.353 -0.894 H1 P1J 17 P1J H2 H2 H 0 1 N N N 3.441 36.664 -50.342 -3.241 -1.357 0.886 H2 P1J 18 P1J H3 H3 H 0 1 N N N 5.314 35.814 -49.123 -2.598 1.042 -0.888 H3 P1J 19 P1J H4 H4 H 0 1 N N N 5.150 37.112 -47.892 -2.598 1.038 0.892 H4 P1J 20 P1J H5 H5 H 0 1 N N N 9.497 36.817 -51.419 0.798 -1.758 0.006 H5 P1J 21 P1J H7 H7 H 0 1 N N N 5.711 38.687 -49.814 -0.889 -1.025 -0.003 H7 P1J 22 P1J H8 H8 H 0 1 N N N 3.233 40.171 -48.963 -6.741 -0.715 -0.002 H8 P1J 23 P1J H9 H9 H 0 1 N N N 10.497 40.878 -51.237 4.920 -0.872 -0.003 H9 P1J 24 P1J H6 H6 H 0 1 N N N 6.878 39.672 -49.890 2.258 2.122 0.004 H6 P1J 25 # # 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 P1J O3 C6 DOUB N N 1 P1J C6 C5 SING N N 2 P1J C6 N1 SING N N 3 P1J C5 C4 DOUB N N 4 P1J N1 C7 SING N N 5 P1J C4 C3 SING N N 6 P1J C4 N2 SING N N 7 P1J O2 C3 DOUB N N 8 P1J C7 N2 SING N N 9 P1J C7 O4 DOUB N N 10 P1J C3 N SING N N 11 P1J N C2 SING N N 12 P1J O1 C DOUB N N 13 P1J C1 C SING N N 14 P1J C1 C2 SING N N 15 P1J C O SING N N 16 P1J C1 H1 SING N N 17 P1J C1 H2 SING N N 18 P1J C2 H3 SING N N 19 P1J C2 H4 SING N N 20 P1J C5 H5 SING N N 21 P1J N H7 SING N N 22 P1J O H8 SING N N 23 P1J N1 H9 SING N N 24 P1J N2 H6 SING N N 25 # # 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 P1J SMILES ACDLabs 12.01 "C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O" P1J InChI InChI 1.03 "InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)" P1J InChIKey InChI 1.03 HLVBXSGXJVQJGW-UHFFFAOYSA-N P1J SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" P1J SMILES CACTVS 3.385 "OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" P1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O" P1J SMILES "OpenEye OEToolkits" 2.0.7 "C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)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 P1J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine" P1J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoic 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 P1J "Create component" 2019-07-23 RCSB P1J "Initial release" 2020-04-01 RCSB ##