data_N18 # _chem_comp.id N18 _chem_comp.name "methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 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 241.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N18 _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 6PVD _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 N18 N N1 N 0 1 N N N 45.359 72.711 227.613 -0.633 0.032 0.000 N N18 1 N18 C C1 C 0 1 N N N 40.282 74.389 227.612 -6.770 0.394 -0.001 C N18 2 N18 O O1 O 0 1 N N N 41.042 73.160 227.553 -5.442 0.982 -0.005 O N18 3 N18 C1 C2 C 0 1 N N N 42.352 73.260 227.766 -4.400 0.136 -0.000 C1 N18 4 N18 C2 C3 C 0 1 N N N 43.028 71.937 227.578 -2.993 0.674 -0.004 C2 N18 5 N18 C3 C4 C 0 1 N N N 44.371 71.849 228.242 -2.001 -0.491 0.004 C3 N18 6 N18 C4 C5 C 0 1 N N N 46.353 72.232 226.862 0.413 -0.818 -0.000 C4 N18 7 N18 C5 C6 C 0 1 N N N 47.413 73.191 226.508 1.799 -0.289 -0.004 C5 N18 8 N18 C6 C7 C 0 1 N N N 48.587 72.817 225.925 2.020 1.052 -0.001 C6 N18 9 N18 C7 C8 C 0 1 N N N 49.561 73.810 225.605 3.408 1.530 0.002 C7 N18 10 N18 C8 C9 C 0 1 N N N 48.057 75.502 226.549 4.135 -0.692 -0.002 C8 N18 11 N18 N1 N2 N 0 1 N N N 49.222 75.109 225.944 4.408 0.625 0.001 N1 N18 12 N18 N2 N3 N 0 1 N N N 47.159 74.505 226.808 2.873 -1.152 -0.004 N2 N18 13 N18 O1 O2 O 0 1 N N N 42.907 74.285 228.057 -4.591 -1.057 0.007 O1 N18 14 N18 O2 O3 O 0 1 N N N 46.406 71.058 226.495 0.221 -2.018 0.002 O2 N18 15 N18 O3 O4 O 0 1 N N N 50.648 73.598 225.047 3.652 2.722 0.004 O3 N18 16 N18 O4 O5 O 0 1 N N N 47.854 76.665 226.887 5.055 -1.487 -0.002 O4 N18 17 N18 H1 H1 H 0 1 N N N 45.291 73.699 227.748 -0.480 0.989 -0.006 H1 N18 18 N18 H2 H2 H 0 1 N N N 39.220 74.174 227.420 -6.893 -0.218 0.892 H2 N18 19 N18 H3 H3 H 0 1 N N N 40.390 74.839 228.610 -7.518 1.186 -0.006 H3 N18 20 N18 H4 H4 H 0 1 N N N 40.657 75.089 226.851 -6.894 -0.229 -0.887 H4 N18 21 N18 H5 H5 H 0 1 N N N 42.381 71.153 227.998 -2.837 1.278 -0.897 H5 N18 22 N18 H6 H6 H 0 1 N N N 43.161 71.765 226.500 -2.837 1.289 0.883 H6 N18 23 N18 H7 H7 H 0 1 N N N 44.264 72.145 229.296 -2.158 -1.107 -0.882 H7 N18 24 N18 H8 H8 H 0 1 N N N 44.724 70.809 228.188 -2.157 -1.095 0.897 H8 N18 25 N18 H9 H9 H 0 1 N N N 48.779 71.777 225.707 1.195 1.749 -0.001 H9 N18 26 N18 H10 H10 H 0 1 N N N 49.887 75.824 225.728 5.330 0.926 0.003 H10 N18 27 N18 H11 H11 H 0 1 N N N 46.285 74.742 227.232 2.715 -2.109 -0.002 H11 N18 28 # # 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 N18 O3 C7 DOUB N N 1 N18 C7 C6 SING N N 2 N18 C7 N1 SING N N 3 N18 C6 C5 DOUB N N 4 N18 N1 C8 SING N N 5 N18 O2 C4 DOUB N N 6 N18 C5 N2 SING N N 7 N18 C5 C4 SING N N 8 N18 C8 N2 SING N N 9 N18 C8 O4 DOUB N N 10 N18 C4 N SING N N 11 N18 O C SING N N 12 N18 O C1 SING N N 13 N18 C2 C1 SING N N 14 N18 C2 C3 SING N N 15 N18 N C3 SING N N 16 N18 C1 O1 DOUB N N 17 N18 N H1 SING N N 18 N18 C H2 SING N N 19 N18 C H3 SING N N 20 N18 C H4 SING N N 21 N18 C2 H5 SING N N 22 N18 C2 H6 SING N N 23 N18 C3 H7 SING N N 24 N18 C3 H8 SING N N 25 N18 C6 H9 SING N N 26 N18 N1 H10 SING N N 27 N18 N2 H11 SING N N 28 # # 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 N18 SMILES ACDLabs 12.01 "N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O" N18 InChI InChI 1.03 "InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)" N18 InChIKey InChI 1.03 OQKCUQQTEDLJJP-UHFFFAOYSA-N N18 SMILES_CANONICAL CACTVS 3.385 "COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" N18 SMILES CACTVS 3.385 "COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" N18 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" N18 SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1" # # 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 N18 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate" N18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 3-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonylamino]propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N18 "Create component" 2019-07-23 RCSB N18 "Initial release" 2020-04-01 RCSB ##