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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/fC4H7N4O4/h7-8H,5-6H2/q-1 
1AL InChIKey         InChI                1.02b NUCLJNSWZCHRKL-AYQJSBQFCM                                                                                     
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                                                                                  
# 
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 
# 
