data_SUG
#

_chem_comp.id                                   SUG
_chem_comp.name                                 "N~2~-(3-CARBOXYPROPANOYL)-L-ARGININE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H18 N4 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        N~2~-SUCCINYLARGININE
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-02-04
_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                       274.274
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SUG
_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       1YNI
_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
SUG  O2    O2    O  0  1  N  N  N   7.878  53.814  71.830   0.342  -4.153  -0.318  O2    SUG   1  
SUG  N     N     N  0  1  N  N  N  11.282  54.226  72.752  -0.703  -0.684   0.354  N     SUG   2  
SUG  CA    CA    C  0  1  N  N  S   9.874  54.598  72.884   0.163  -1.691  -0.263  CA    SUG   3  
SUG  CB    CB    C  0  1  N  N  N   9.731  56.119  72.977   1.603  -1.486   0.213  CB    SUG   4  
SUG  CG    CG    C  0  1  N  N  N   8.434  56.569  73.614   2.122  -0.140  -0.296  CG    SUG   5  
SUG  CD    CD    C  0  1  N  N  N   8.019  57.964  73.182   3.561   0.065   0.180  CD    SUG   6  
SUG  NE    NE    N  0  1  N  N  N   6.627  58.208  73.544   4.058   1.354  -0.307  NE    SUG   7  
SUG  CZ    CZ    C  0  1  N  N  N   5.915  59.260  73.156   5.336   1.757  -0.003  CZ    SUG   8  
SUG  NH1   NH1   N  0  1  N  N  N   6.459  60.184  72.381   6.107   0.993   0.719  NH1   SUG   9  
SUG  NH2   NH2   N  0  1  N  N  N   4.652  59.386  73.544   5.803   2.967  -0.460  NH2   SUG  10  
SUG  C     C     C  0  1  N  N  N   9.089  54.080  71.687  -0.306  -3.068   0.133  C     SUG  11  
SUG  O     O     O  0  1  N  N  N   9.711  53.945  70.615  -1.265  -3.194   0.856  O     SUG  12  
SUG  CW    CW    C  0  1  N  N  N  13.125  52.672  72.752  -2.745   0.712   0.386  CW    SUG  13  
SUG  CX    CX    C  0  1  N  N  N  13.620  51.519  73.623  -3.976   0.935  -0.495  CX    SUG  14  
SUG  CY    CY    C  0  1  N  N  N  15.051  51.131  73.308  -4.867   1.971   0.139  CY    SUG  15  
SUG  OD1   OD1   O  0  1  N  N  N  15.403  51.131  72.112  -4.550   2.480   1.188  OD1   SUG  16  
SUG  OD2   OD2   O  0  1  N  N  N  15.822  50.838  74.254  -6.013   2.329  -0.461  OD2   SUG  17  
SUG  CV    CV    C  0  1  N  N  N  11.697  52.997  73.036  -1.854  -0.324  -0.249  CV    SUG  18  
SUG  OXT   OXT   O  0  1  N  N  N  10.965  52.145  73.525  -2.172  -0.835  -1.302  OXT   SUG  19  
SUG  HO2   HO2   H  0  1  N  N  N   7.388  53.491  71.083   0.041  -5.036  -0.064  HO2   SUG  20  
SUG  HN    HN    H  0  1  N  N  N  12.018  54.861  72.444  -0.449  -0.275   1.196  HN    SUG  21  
SUG  HA    HA    H  0  1  N  N  N   9.469  54.141  73.817   0.122  -1.591  -1.348  HA    SUG  22  
SUG  HB1   1HB   H  0  1  N  N  N   9.861  56.589  71.974   2.231  -2.288  -0.175  HB1   SUG  23  
SUG  HB2   2HB   H  0  1  N  N  N  10.605  56.565  73.506   1.630  -1.498   1.303  HB2   SUG  24  
SUG  HG1   1HG   H  0  1  N  N  N   8.488  56.495  74.725   1.493   0.662   0.092  HG1   SUG  25  
SUG  HG2   2HG   H  0  1  N  N  N   7.619  55.833  73.423   2.094  -0.129  -1.385  HG2   SUG  26  
SUG  HD1   1HD   H  0  1  N  N  N   8.204  58.137  72.096   4.190  -0.737  -0.208  HD1   SUG  27  
SUG  HD2A  2HD   H  0  0  N  N  N   8.700  58.747  73.591   3.589   0.053   1.270  HD2A  SUG  28  
SUG  HNE   HNE   H  0  1  N  N  N   6.578  58.179  74.562   3.485   1.923  -0.845  HNE   SUG  29  
SUG  HH1   HH1   H  0  1  N  N  N   7.286  60.177  72.979   5.778   0.140   1.042  HH1   SUG  30  
SUG  HH21  1HH2  H  0  0  N  N  N   4.621  59.333  74.562   6.705   3.252  -0.245  HH21  SUG  31  
SUG  HH22  2HH2  H  0  0  N  N  N   4.105  60.194  73.246   5.231   3.534  -1.001  HH22  SUG  32  
SUG  HW1   1HW   H  0  1  N  N  N  13.289  52.465  71.669  -3.060   0.367   1.370  HW1   SUG  33  
SUG  HW2   2HW   H  0  1  N  N  N  13.777  53.571  72.856  -2.197   1.649   0.488  HW2   SUG  34  
SUG  HX1   1HX   H  0  1  N  N  N  12.939  50.639  73.550  -3.661   1.280  -1.480  HX1   SUG  35  
SUG  HX2   2HX   H  0  1  N  N  N  13.496  51.751  74.706  -4.524  -0.002  -0.597  HX2   SUG  36  
SUG  HD2   HD2   H  0  1  N  N  N  16.719  50.595  74.057  -6.585   2.994  -0.054  HD2   SUG  37  
#   #
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
SUG  O2   C     SING  N  N   1  
SUG  O2   HO2   SING  N  N   2  
SUG  N    CA    SING  N  N   3  
SUG  N    CV    SING  N  N   4  
SUG  N    HN    SING  N  N   5  
SUG  CA   CB    SING  N  N   6  
SUG  CA   C     SING  N  N   7  
SUG  CA   HA    SING  N  N   8  
SUG  CB   CG    SING  N  N   9  
SUG  CB   HB1   SING  N  N  10  
SUG  CB   HB2   SING  N  N  11  
SUG  CG   CD    SING  N  N  12  
SUG  CG   HG1   SING  N  N  13  
SUG  CG   HG2   SING  N  N  14  
SUG  CD   NE    SING  N  N  15  
SUG  CD   HD1   SING  N  N  16  
SUG  CD   HD2A  SING  N  N  17  
SUG  NE   CZ    SING  N  N  18  
SUG  NE   HNE   SING  N  N  19  
SUG  CZ   NH1   DOUB  N  N  20  
SUG  CZ   NH2   SING  N  N  21  
SUG  NH1  HH1   SING  N  N  22  
SUG  NH2  HH21  SING  N  N  23  
SUG  NH2  HH22  SING  N  N  24  
SUG  C    O     DOUB  N  N  25  
SUG  CW   CX    SING  N  N  26  
SUG  CW   CV    SING  N  N  27  
SUG  CW   HW1   SING  N  N  28  
SUG  CW   HW2   SING  N  N  29  
SUG  CX   CY    SING  N  N  30  
SUG  CX   HX1   SING  N  N  31  
SUG  CX   HX2   SING  N  N  32  
SUG  CY   OD1   DOUB  N  N  33  
SUG  CY   OD2   SING  N  N  34  
SUG  OD2  HD2   SING  N  N  35  
SUG  CV   OXT   DOUB  N  N  36  
#   #
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
SUG  SMILES            ACDLabs               10.04  "O=C(NC(C(=O)O)CCCNC(=[N@H])N)CCC(=O)O"  
SUG  SMILES_CANONICAL  CACTVS                3.341  "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O"  
SUG  SMILES            CACTVS                3.341  "NC(=N)NCCC[CH](NC(=O)CCC(O)=O)C(O)=O"  
SUG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N"  
SUG  SMILES            "OpenEye OEToolkits"  1.5.0  "C(CC(C(=O)O)NC(=O)CCC(=O)O)CNC(=N)N"  
SUG  InChI             InChI                 1.03   "InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/t6-/m0/s1"  
SUG  InChIKey          InChI                 1.03   UMOXFSXIFQOWTD-LURJTMIESA-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
SUG  "SYSTEMATIC NAME"  ACDLabs               10.04  "N~2~-(3-carboxypropanoyl)-L-arginine"  
SUG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2S)-5-carbamimidamido-2-[(4-hydroxy-4-oxo-butanoyl)amino]pentanoic 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
SUG  "Create component"   2005-02-04  RCSB  
SUG  "Modify descriptor"  2011-06-04  RCSB  
SUG  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SUG
_pdbx_chem_comp_synonyms.name        N~2~-SUCCINYLARGININE
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
