data_NFQ
#

_chem_comp.id                                   NFQ
_chem_comp.name                                 "N-[(E)-iminomethyl]-L-aspartic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H8 N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N-formimino-L-Aspartate
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-04-12
_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                       160.128
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NFQ
_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       3MDW
_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
NFQ  C     C     C  0  1  N  N  N   9.375  -10.670  -20.984   1.490  -1.061  -0.000  C     NFQ   1  
NFQ  N     N     N  0  1  N  N  N  11.518  -11.830  -21.409   0.402   0.976  -0.746  N     NFQ   2  
NFQ  O1    O1    O  0  1  N  N  N   9.710  -10.665  -19.780   1.594  -2.185   0.726  O1    NFQ   3  
NFQ  O2    O2    O  0  1  N  N  N   8.303  -10.114  -21.328   2.366  -0.760  -0.776  O2    NFQ   4  
NFQ  CA    CA    C  0  1  N  N  S  10.313  -11.260  -22.063   0.278  -0.179   0.148  CA    NFQ   5  
NFQ  CB    CB    C  0  1  N  N  N   9.543  -12.303  -22.907  -0.979  -0.972  -0.217  CB    NFQ   6  
NFQ  CF    CF    C  0  1  N  N  N  12.698  -12.202  -22.216   1.097   2.085  -0.339  CF    NFQ   7  
NFQ  NF    NF    N  0  1  N  N  N  13.800  -12.464  -21.667   1.642   2.112   0.833  NF    NFQ   8  
NFQ  CG    CG    C  0  1  N  N  N   9.018  -11.797  -24.263  -2.200  -0.130   0.048  CG    NFQ   9  
NFQ  OD1   OD1   O  0  1  N  N  N   9.760  -11.110  -25.007  -2.077   0.991   0.484  OD1   NFQ  10  
NFQ  OD2   OD2   O  0  1  N  N  N   7.849  -12.129  -24.588  -3.423  -0.623  -0.200  OD2   NFQ  11  
NFQ  HN    HN    H  0  1  N  N  N  11.531  -11.963  -20.418  -0.007   0.955  -1.625  HN    NFQ  12  
NFQ  HO1   HO1   H  0  1  N  N  N   9.053  -10.207  -19.270   2.388  -2.721   0.594  HO1   NFQ  13  
NFQ  HA    HA    H  0  1  N  N  N  10.653  -10.473  -22.752   0.203   0.166   1.179  HA    NFQ  14  
NFQ  HB    HB    H  0  1  N  N  N  10.229  -13.139  -23.108  -0.945  -1.241  -1.272  HB    NFQ  15  
NFQ  HBA   HBA   H  0  1  N  N  N   8.675  -12.631  -22.317  -1.024  -1.878   0.388  HBA   NFQ  16  
NFQ  HF    HF    H  0  1  N  N  N  12.614  -12.250  -23.292   1.189   2.936  -0.998  HF    NFQ  17  
NFQ  HNF   HNF   H  0  1  N  N  N  14.505  -12.699  -22.336   2.134   2.897   1.121  HNF   NFQ  18  
NFQ  HOD2  HOD2  H  0  0  N  N  N   7.649  -11.782  -25.449  -4.175  -0.046  -0.014  HOD2  NFQ  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
NFQ  CA   C     SING  N  N   1  
NFQ  O2   C     DOUB  N  N   2  
NFQ  C    O1    SING  N  N   3  
NFQ  CF   N     SING  N  N   4  
NFQ  CA   N     SING  N  N   5  
NFQ  N    HN    SING  N  N   6  
NFQ  O1   HO1   SING  N  N   7  
NFQ  CB   CA    SING  N  N   8  
NFQ  CA   HA    SING  N  N   9  
NFQ  CG   CB    SING  N  N  10  
NFQ  CB   HB    SING  N  N  11  
NFQ  CB   HBA   SING  N  N  12  
NFQ  CF   NF    DOUB  N  N  13  
NFQ  CF   HF    SING  N  N  14  
NFQ  NF   HNF   SING  N  N  15  
NFQ  OD1  CG    DOUB  N  N  16  
NFQ  OD2  CG    SING  N  N  17  
NFQ  OD2  HOD2  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
NFQ  SMILES            ACDLabs               12.01  "O=C(O)C(NC=[N@H])CC(=O)O"  
NFQ  SMILES_CANONICAL  CACTVS                3.370  "OC(=O)C[C@H](NC=N)C(O)=O"  
NFQ  SMILES            CACTVS                3.370  "OC(=O)C[CH](NC=N)C(O)=O"  
NFQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[H]/N=C/N[C@@H](CC(=O)O)C(=O)O"  
NFQ  SMILES            "OpenEye OEToolkits"  1.7.0  "C(C(C(=O)O)NC=N)C(=O)O"  
NFQ  InChI             InChI                 1.03   "InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1"  
NFQ  InChIKey          InChI                 1.03   XTPIFIMCFHNJOH-VKHMYHEASA-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
NFQ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-[(E)-iminomethyl]-L-aspartic acid"  
NFQ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "(2S)-2-methanimidamidobutanedioic 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
NFQ  "Create component"   2010-04-12  RCSB  
NFQ  "Modify descriptor"  2011-06-04  RCSB  
NFQ  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NFQ
_pdbx_chem_comp_synonyms.name        N-formimino-L-Aspartate
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
