data_1AL # _chem_comp.id 1AL _chem_comp.name "ALLANTOATE ION" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H7 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms DIUREIDO-ACETATE _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2005-03-16 _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 175.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1AL _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 1Z2L _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 1AL C1 C1 C 0 1 N N N 61.360 33.287 21.577 1.921 0.975 -0.082 C1 1AL 1 1AL O2 O2 O 0 1 N N N 62.431 33.576 21.033 1.607 1.487 0.975 O2 1AL 2 1AL N3 N3 N 0 1 N N N 60.187 33.713 21.135 3.006 1.416 -0.748 N3 1AL 3 1AL N4 N4 N 0 1 N N N 61.468 32.453 22.665 1.183 -0.032 -0.589 N4 1AL 4 1AL C5 C5 C 0 1 N N N 59.368 31.635 23.434 0.001 -2.019 0.151 C5 1AL 5 1AL O6 O6 O -1 1 N N N 58.955 31.050 24.465 -0.310 -2.667 -0.901 O6 1AL 6 1AL O7 O7 O 0 1 N N N 58.628 32.514 22.931 0.311 -2.645 1.218 O7 1AL 7 1AL C8 C8 C 0 1 N N N 60.738 31.307 22.723 0.002 -0.512 0.135 C8 1AL 8 1AL C9 C9 C 0 1 N N N 61.533 29.503 24.526 -1.920 0.980 0.008 C9 1AL 9 1AL O10 O10 O 0 1 N N N 62.374 28.594 24.602 -1.556 1.491 1.049 O10 1AL 10 1AL N11 N11 N 0 1 N N N 60.699 29.802 25.548 -3.034 1.424 -0.607 N11 1AL 11 1AL N12 N12 N 0 1 N N N 61.613 30.179 23.302 -1.209 -0.029 -0.533 N12 1AL 12 1AL HN31 1HN3 H 0 0 N N N 60.114 33.441 20.155 3.537 2.141 -0.384 HN31 1AL 13 1AL HN32 2HN3 H 0 0 N N N 59.303 33.474 21.584 3.259 1.006 -1.590 HN32 1AL 14 1AL HN4 HN4 H 0 1 N N N 62.095 32.686 23.435 1.433 -0.440 -1.433 HN4 1AL 15 1AL H8 H8 H 0 1 N N N 60.438 30.903 21.728 0.027 -0.137 1.158 H8 1AL 16 1AL H111 1H11 H 0 0 N N N 61.272 29.979 26.373 -3.325 1.017 -1.438 H111 1AL 17 1AL H112 2H11 H 0 0 N N N 60.008 30.549 25.486 -3.546 2.150 -0.218 H112 1AL 18 1AL H12 H12 H 0 1 N N N 62.400 29.807 22.771 -1.500 -0.437 -1.364 H12 1AL 19 # # 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 1AL C1 O2 DOUB N N 1 1AL C1 N3 SING N N 2 1AL C1 N4 SING N N 3 1AL N3 HN31 SING N N 4 1AL N3 HN32 SING N N 5 1AL N4 C8 SING N N 6 1AL N4 HN4 SING N N 7 1AL C5 O6 SING N N 8 1AL C5 O7 DOUB N N 9 1AL C5 C8 SING N N 10 1AL C8 N12 SING N N 11 1AL C8 H8 SING N N 12 1AL C9 O10 DOUB N N 13 1AL C9 N11 SING N N 14 1AL C9 N12 SING N N 15 1AL N11 H111 SING N N 16 1AL N11 H112 SING N N 17 1AL N12 H12 SING N N 18 # # 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 1AL SMILES ACDLabs 10.04 "O=C(NC(C([O-])=O)NC(=O)N)N" 1AL SMILES_CANONICAL CACTVS 3.341 "NC(=O)NC(NC(N)=O)C([O-])=O" 1AL SMILES CACTVS 3.341 "NC(=O)NC(NC(N)=O)C([O-])=O" 1AL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])(NC(=O)N)NC(=O)N" 1AL SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)[O-])(NC(=O)N)NC(=O)N" 1AL InChI InChI 1.03 "InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1" 1AL InChIKey InChI 1.03 NUCLJNSWZCHRKL-UHFFFAOYSA-M # # 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 1AL "SYSTEMATIC NAME" ACDLabs 10.04 "bis(carbamoylamino)acetate" 1AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2-bis(aminocarbonylamino)ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1AL "Create component" 2005-03-16 RCSB 1AL "Modify descriptor" 2011-06-04 RCSB 1AL "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1AL _pdbx_chem_comp_synonyms.name DIUREIDO-ACETATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##