data_AL0
#

_chem_comp.id                                   AL0
_chem_comp.name                                 "3-[HYDROXY(NITROSO)AMINO]-L-ALANINE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H7 N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        L-ALANOSINE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-08-16
_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                       149.105
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AL0
_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       2AIR
_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
AL0  N    N    N  0  1  N  N  N  54.919  50.064  -34.430   0.602   1.380   0.898  N    AL0   1  
AL0  CA   CA   C  0  1  N  N  S  54.327  49.686  -33.103   0.821  -0.004   0.457  CA   AL0   2  
AL0  C    C    C  0  1  N  N  N  55.330  50.114  -31.976   2.260  -0.179   0.045  C    AL0   3  
AL0  O    O    O  0  1  N  N  N  56.537  49.923  -32.168   2.929   0.787  -0.237  O    AL0   4  
AL0  CB   CB   C  0  1  N  N  N  54.084  48.176  -33.028  -0.091  -0.310  -0.733  CB   AL0   5  
AL0  NG   NG   N  0  1  N  N  N  53.123  47.750  -34.095  -1.481  -0.026  -0.369  NG   AL0   6  
AL0  OD1  OD1  O  0  1  N  N  N  51.851  47.812  -33.885  -2.022   1.264  -0.590  OD1  AL0   7  
AL0  ND2  ND2  N  0  1  N  N  N  53.694  47.345  -35.156  -2.213  -0.951   0.153  ND2  AL0   8  
AL0  OE   OE   O  0  1  N  N  N  52.772  46.971  -36.079  -3.369  -0.715   0.456  OE   AL0   9  
AL0  OXT  OXT  O  0  1  N  N  N  54.815  50.638  -30.943   2.798  -1.407  -0.009  OXT  AL0  10  
AL0  HN1  1HN  H  0  1  N  N  N  55.397  50.938  -34.345   0.825   1.973   0.113  HN1  AL0  11  
AL0  HN2  2HN  H  0  1  N  N  N  54.190  50.148  -35.109  -0.389   1.478   1.064  HN2  AL0  12  
AL0  HA   HA   H  0  1  N  N  N  53.361  50.196  -32.975   0.592  -0.687   1.275  HA   AL0  13  
AL0  HB1  1HB  H  0  1  N  N  N  53.658  47.930  -32.044   0.197   0.311  -1.581  HB1  AL0  14  
AL0  HB2  2HB  H  0  1  N  N  N  55.039  47.649  -33.170   0.006  -1.362  -1.004  HB2  AL0  15  
AL0  HD1  HD1  H  0  1  N  N  N  51.684  47.827  -32.950  -2.939   1.239  -0.285  HD1  AL0  16  
AL0  HXT  HXT  H  0  1  N  N  N  55.502  50.867  -30.327   3.722  -1.519  -0.273  HXT  AL0  17  
#   #
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
AL0  N    CA   SING  N  N   1  
AL0  N    HN1  SING  N  N   2  
AL0  N    HN2  SING  N  N   3  
AL0  CA   C    SING  N  N   4  
AL0  CA   CB   SING  N  N   5  
AL0  CA   HA   SING  N  N   6  
AL0  C    O    DOUB  N  N   7  
AL0  C    OXT  SING  N  N   8  
AL0  CB   NG   SING  N  N   9  
AL0  CB   HB1  SING  N  N  10  
AL0  CB   HB2  SING  N  N  11  
AL0  NG   OD1  SING  N  N  12  
AL0  NG   ND2  SING  N  N  13  
AL0  OD1  HD1  SING  N  N  14  
AL0  ND2  OE   DOUB  N  N  15  
AL0  OXT  HXT  SING  N  N  16  
#   #
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
AL0  SMILES            ACDLabs               10.04  "O=C(O)C(N)CN(O)N=O"  
AL0  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H](CN(O)N=O)C(O)=O"  
AL0  SMILES            CACTVS                3.341  "N[CH](CN(O)N=O)C(O)=O"  
AL0  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H](C(=O)O)N)N(N=O)O"  
AL0  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(C(=O)O)N)N(N=O)O"  
AL0  InChI             InChI                 1.03   "InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1"  
AL0  InChIKey          InChI                 1.03   MLFKVJCWGUZWNV-REOHCLBHSA-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
AL0  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-[hydroxy(nitroso)amino]-L-alanine"  
AL0  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-2-amino-3-(hydroxy-nitroso-amino)propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AL0  "Create component"   2005-08-16  RCSB  
AL0  "Modify descriptor"  2011-06-04  RCSB  
AL0  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     AL0
_pdbx_chem_comp_synonyms.name        L-ALANOSINE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
