data_LXN
#

_chem_comp.id                                   LXN
_chem_comp.name                                 ALLOXAN
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C4 H2 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MESOXALYLUREA
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-06-07
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       142.070
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LXN
_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       2XGM
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
LXN  OAB  OAB  O  0  1  N  N  N  15.812  11.452  23.381   0.956  -2.355   0.001  OAB  LXN   1  
LXN  CAH  CAH  C  0  1  N  N  N  16.057  11.697  22.202   0.401  -1.276   0.001  CAH  LXN   2  
LXN  CAJ  CAJ  C  0  1  N  N  N  15.647  10.795  21.214   1.190   0.000   0.001  CAJ  LXN   3  
LXN  OAD  OAD  O  0  1  N  N  N  15.060   9.762  21.525   2.398   0.000  -0.000  OAD  LXN   4  
LXN  CAI  CAI  C  0  1  N  N  N  15.904  11.058  19.869   0.401   1.276   0.000  CAI  LXN   5  
LXN  OAC  OAC  O  0  1  N  N  N  15.536  10.265  19.003   0.956   2.355  -0.001  OAC  LXN   6  
LXN  NAF  NAF  N  0  1  N  N  N  16.592  12.232  19.498  -0.945   1.184   0.001  NAF  LXN   7  
LXN  CAG  CAG  C  0  1  N  N  N  17.014  13.134  20.488  -1.571  -0.000   0.001  CAG  LXN   8  
LXN  OAA  OAA  O  0  1  N  N  N  17.610  14.153  20.150  -2.786  -0.000   0.001  OAA  LXN   9  
LXN  NAE  NAE  N  0  1  N  N  N  16.745  12.884  21.850  -0.945  -1.184  -0.004  NAE  LXN  10  
LXN  HAE  HAE  H  0  1  N  N  N  17.035  13.533  22.554  -1.474  -1.997  -0.007  HAE  LXN  11  
LXN  HAF  HAF  H  0  1  N  N  N  16.778  12.421  18.534  -1.474   1.997   0.001  HAF  LXN  12  
#   #
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
LXN  OAB  CAH  DOUB  N  N   1  
LXN  CAH  CAJ  SING  N  N   2  
LXN  CAH  NAE  SING  N  N   3  
LXN  CAJ  OAD  DOUB  N  N   4  
LXN  CAJ  CAI  SING  N  N   5  
LXN  CAI  OAC  DOUB  N  N   6  
LXN  CAI  NAF  SING  N  N   7  
LXN  NAF  CAG  SING  N  N   8  
LXN  CAG  OAA  DOUB  N  N   9  
LXN  CAG  NAE  SING  N  N  10  
LXN  NAE  HAE  SING  N  N  11  
LXN  NAF  HAF  SING  N  N  12  
#   #
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
LXN  SMILES            ACDLabs               10.04  "O=C1C(=O)NC(=O)NC1=O"  
LXN  SMILES_CANONICAL  CACTVS                3.352  "O=C1NC(=O)C(=O)C(=O)N1"  
LXN  SMILES            CACTVS                3.352  "O=C1NC(=O)C(=O)C(=O)N1"  
LXN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "C1(=O)C(=O)NC(=O)NC1=O"  
LXN  SMILES            "OpenEye OEToolkits"  1.6.1  "C1(=O)C(=O)NC(=O)NC1=O"  
LXN  InChI             InChI                 1.03   "InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)"  
LXN  InChIKey          InChI                 1.03   HIMXGTXNXJYFGB-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
LXN  "SYSTEMATIC NAME"  ACDLabs               10.04  "pyrimidine-2,4,5,6(1H,3H)-tetrone"  
LXN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "1,3-diazinane-2,4,5,6-tetrone"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LXN  "Create component"   2010-06-07  EBI   
LXN  "Modify descriptor"  2011-06-04  RCSB  
LXN  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LXN
_pdbx_chem_comp_synonyms.name        MESOXALYLUREA
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
