data_GUS
#

_chem_comp.id                                   GUS
_chem_comp.name                                 "(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H14 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        m-guanidinosalicylidene-L-alanine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-12-03
_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                       250.254
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GUS
_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       3AAS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
GUS  C     C     C  0  1  N  N  N  -0.574  18.800  21.280  -4.189   0.552   0.634  C     GUS   1  
GUS  N     N     N  0  1  N  N  N  -1.173  16.828  19.923  -2.024   0.086  -0.359  N     GUS   2  
GUS  O     O     O  0  1  N  N  N  -0.844  19.935  21.730  -3.949  -0.387   1.356  O     GUS   3  
GUS  CA    CA    C  0  1  N  N  S  -1.576  18.192  20.297  -3.192   0.969  -0.416  CA    GUS   4  
GUS  CB    CB    C  0  1  N  N  N  -2.960  18.148  20.946  -3.838   0.871  -1.800  CB    GUS   5  
GUS  NAA   NAA   N  0  1  N  N  N  -2.554  14.261  14.158   3.457   1.822  -0.697  NAA   GUS   6  
GUS  CAB   CAB   C  0  1  N  N  N  -2.598  13.008  14.599   4.288   1.165   0.062  CAB   GUS   7  
GUS  NAC   NAC   N  0  1  N  N  N  -2.452  12.696  15.863   3.960  -0.094   0.512  NAC   GUS   8  
GUS  CAD   CAD   C  0  1  Y  N  N  -1.883  13.119  16.989   2.689  -0.622   0.252  CAD   GUS   9  
GUS  CAE   CAE   C  0  1  Y  N  N  -0.996  12.324  17.708   2.533  -1.989   0.052  CAE   GUS  10  
GUS  CAF   CAF   C  0  1  Y  N  N  -0.394  12.819  18.859   1.283  -2.517  -0.204  CAF   GUS  11  
GUS  NAG   NAG   N  0  1  N  N  N  -2.808  12.019  13.733   5.493   1.728   0.412  NAG   GUS  12  
GUS  CAH   CAH   C  0  1  Y  N  N  -2.165  14.403  17.437   1.589   0.219   0.199  CAH   GUS  13  
GUS  CAI   CAI   C  0  1  Y  N  N  -1.566  14.902  18.585   0.323  -0.309  -0.061  CAI   GUS  14  
GUS  CAJ   CAJ   C  0  1  Y  N  N  -0.674  14.107  19.299   0.175  -1.688  -0.266  CAJ   GUS  15  
GUS  OAK   OAK   O  0  1  N  N  N  -0.068  14.585  20.419  -1.053  -2.210  -0.520  OAK   GUS  16  
GUS  CAL   CAL   C  0  1  N  N  N  -1.848  16.209  18.975  -0.852   0.579  -0.118  CAL   GUS  17  
GUS  OXT   OXT   O  0  1  N  N  N   0.439  18.122  21.559  -5.346   1.219   0.763  OXT   GUS  18  
GUS  HA    HA    H  0  1  N  N  N  -1.603  18.815  19.391  -2.880   1.997  -0.233  HA    GUS  19  
GUS  HB    HB    H  0  1  N  N  N  -3.682  17.711  20.241  -3.116   1.173  -2.560  HB    GUS  20  
GUS  HBA   HBA   H  0  1  N  N  N  -2.918  17.532  21.857  -4.150  -0.157  -1.984  HBA   GUS  21  
GUS  HBB   HBB   H  0  1  N  N  N  -3.275  19.169  21.208  -4.707   1.528  -1.843  HBB   GUS  22  
GUS  HNAA  HNAA  H  0  0  N  N  N  -2.692  14.315  13.169   3.688   2.710  -1.014  HNAA  GUS  23  
GUS  HNAC  HNAC  H  0  0  N  N  N  -2.938  11.841  16.045   4.610  -0.615   1.009  HNAC  GUS  24  
GUS  HAE   HAE   H  0  1  N  N  N  -0.775  11.322  17.372   3.393  -2.640   0.098  HAE   GUS  25  
GUS  HAF   HAF   H  0  1  N  N  N   0.295  12.199  19.414   1.169  -3.580  -0.358  HAF   GUS  26  
GUS  HNAG  HNAG  H  0  0  N  N  N  -2.850  11.073  14.055   5.687   2.647   0.169  HNAG  GUS  27  
GUS  HNAB  HNAB  H  0  0  N  N  N  -2.924  12.222  12.761   6.148   1.207   0.902  HNAB  GUS  28  
GUS  HAH   HAH   H  0  1  N  N  N  -2.859  15.020  16.885   1.711   1.280   0.359  HAH   GUS  29  
GUS  HOAK  HOAK  H  0  0  N  N  N  -0.363  15.473  20.585  -1.540  -2.472   0.273  HOAK  GUS  30  
GUS  HAL   HAL   H  0  1  N  N  N  -2.651  16.736  18.481  -0.734   1.641   0.041  HAL   GUS  31  
GUS  HXT   HXT   H  0  1  N  N  N   0.983  18.602  22.173  -5.956   0.912   1.448  HXT   GUS  32  
#   #
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
GUS  C    O     DOUB  N  N   1  
GUS  C    CA    SING  N  N   2  
GUS  C    OXT   SING  N  N   3  
GUS  N    CA    SING  N  N   4  
GUS  N    CAL   DOUB  N  N   5  
GUS  CA   CB    SING  N  N   6  
GUS  NAA  CAB   DOUB  N  N   7  
GUS  CAB  NAC   SING  N  N   8  
GUS  CAB  NAG   SING  N  N   9  
GUS  NAC  CAD   SING  N  N  10  
GUS  CAD  CAE   DOUB  Y  N  11  
GUS  CAD  CAH   SING  Y  N  12  
GUS  CAE  CAF   SING  Y  N  13  
GUS  CAF  CAJ   DOUB  Y  N  14  
GUS  CAH  CAI   DOUB  Y  N  15  
GUS  CAI  CAJ   SING  Y  N  16  
GUS  CAI  CAL   SING  N  N  17  
GUS  CAJ  OAK   SING  N  N  18  
GUS  CA   HA    SING  N  N  19  
GUS  CB   HB    SING  N  N  20  
GUS  CB   HBA   SING  N  N  21  
GUS  CB   HBB   SING  N  N  22  
GUS  NAA  HNAA  SING  N  N  23  
GUS  NAC  HNAC  SING  N  N  24  
GUS  CAE  HAE   SING  N  N  25  
GUS  CAF  HAF   SING  N  N  26  
GUS  NAG  HNAG  SING  N  N  27  
GUS  NAG  HNAB  SING  N  N  28  
GUS  CAH  HAH   SING  N  N  29  
GUS  OAK  HOAK  SING  N  N  30  
GUS  CAL  HAL   SING  N  N  31  
GUS  OXT  HXT   SING  N  N  32  
#   #
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
GUS  SMILES_CANONICAL  CACTVS                3.352  "C[C@H](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O"  
GUS  SMILES            CACTVS                3.352  "C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O"  
GUS  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "[H]/N=C(\N)/Nc1ccc(c(c1)/C=N/[C@@H](C)C(=O)O)O"  
GUS  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C(=O)O)N=Cc1cc(ccc1O)NC(=N)N"  
GUS  InChI             InChI                 1.03   "InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1"  
GUS  InChIKey          InChI                 1.03   XIDJFBOMDZEVTM-JHKKWMAKSA-N  
#
_pdbx_chem_comp_identifier.comp_id          GUS
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]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
GUS  "Create component"      2009-12-03  PDBJ  
GUS  "Modify aromatic_flag"  2011-06-04  RCSB  
GUS  "Modify descriptor"     2011-06-04  RCSB  
GUS  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     GUS
_pdbx_chem_comp_synonyms.name        m-guanidinosalicylidene-L-alanine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
