data_2AL # _chem_comp.id 2AL _chem_comp.name "1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H4 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ALLANTOIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 156.100 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2AL _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 2FXL _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 2AL C4 C4 C 0 1 N N N 31.596 26.448 39.127 -0.008 -0.326 0.002 C4 2AL 1 2AL C5 C5 C 0 1 N N N 32.733 25.938 38.338 -1.220 -1.206 -0.002 C5 2AL 2 2AL O5 O5 O 0 1 N N N 33.086 26.001 37.181 -1.249 -2.418 -0.002 O5 2AL 3 2AL N7 N7 N 0 1 N N N 33.601 25.227 39.215 -2.274 -0.360 0.003 N7 2AL 4 2AL C8 C8 C 0 1 N N N 33.072 25.422 40.494 -1.799 0.898 0.001 C8 2AL 5 2AL O8 O8 O 0 1 N N N 33.613 25.015 41.489 -2.494 1.895 -0.001 O8 2AL 6 2AL N9 N9 N 0 1 N N N 31.871 26.132 40.478 -0.457 0.907 0.000 N9 2AL 7 2AL N3 N3 N 0 1 N N N 30.251 26.303 38.665 1.302 -0.727 0.002 N3 2AL 8 2AL C2 C2 C 0 1 N N N 29.797 27.605 38.231 2.288 0.192 0.000 C2 2AL 9 2AL N1 N1 N 0 1 N N N 30.696 28.579 38.320 3.577 -0.202 0.000 N1 2AL 10 2AL O2 O2 O 0 1 N N N 28.653 27.711 37.840 2.014 1.377 -0.001 O2 2AL 11 2AL HN7 HN7 H 0 1 N N N 34.415 24.701 38.969 -3.210 -0.616 0.003 HN7 2AL 12 2AL HN3 HN3 H 0 1 N N N 29.721 25.455 38.646 1.520 -1.672 0.003 HN3 2AL 13 2AL HN11 1HN1 H 0 0 N N N 30.276 29.427 37.996 4.286 0.460 -0.002 HN11 2AL 14 2AL HN12 2HN1 H 0 0 N N N 31.633 28.481 38.654 3.795 -1.147 0.005 HN12 2AL 15 # # 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 2AL C4 C5 SING N N 1 2AL C4 N9 DOUB N N 2 2AL C4 N3 SING N N 3 2AL C5 O5 DOUB N N 4 2AL C5 N7 SING N N 5 2AL N7 C8 SING N N 6 2AL N7 HN7 SING N N 7 2AL C8 O8 DOUB N N 8 2AL C8 N9 SING N N 9 2AL N3 C2 SING N N 10 2AL N3 HN3 SING N N 11 2AL C2 N1 SING N N 12 2AL C2 O2 DOUB N N 13 2AL N1 HN11 SING N N 14 2AL N1 HN12 SING N N 15 # # 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 2AL SMILES ACDLabs 10.04 "O=C1C(=NC(=O)N1)NC(=O)N" 2AL SMILES_CANONICAL CACTVS 3.341 "NC(=O)NC1=NC(=O)NC1=O" 2AL SMILES CACTVS 3.341 "NC(=O)NC1=NC(=O)NC1=O" 2AL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1(=O)C(=NC(=O)N1)NC(=O)N" 2AL SMILES "OpenEye OEToolkits" 1.5.0 "C1(=O)C(=NC(=O)N1)NC(=O)N" 2AL InChI InChI 1.03 "InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11)" 2AL InChIKey InChI 1.03 MFAONEQLPARJAO-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 2AL "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2,5-dioxo-2,5-dihydro-1H-imidazol-4-yl)urea" 2AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,5-dioxoimidazol-4-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2AL "Create component" 2006-02-07 RCSB 2AL "Modify descriptor" 2011-06-04 RCSB 2AL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2AL _pdbx_chem_comp_synonyms.name ALLANTOIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##