data_GND
# 
_chem_comp.id                                    GND 
_chem_comp.name                                  "2-AMINO-5-GUANIDINO-PENTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H15 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2003-01-17 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        175.209 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     GND 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GND CA   CA   C 0 1 N N S 56.100 0.107  -2.538 1.495  1.476  2.040  CA   GND 1  
GND CB   CB   C 0 1 N N N 56.860 1.174  -3.327 2.375  0.247  2.292  CB   GND 2  
GND CG   CG   C 0 1 N N N 58.341 1.091  -2.993 1.615  -0.927 2.923  CG   GND 3  
GND CD   CD   C 0 1 N N N 59.120 1.865  -4.039 2.517  -2.129 3.197  CD   GND 4  
GND NE   NE   N 0 1 N N N 60.419 2.204  -3.408 1.763  -3.210 3.785  NE   GND 5  
GND CZ   CZ   C 0 1 N N N 60.587 3.363  -2.847 2.243  -4.445 4.168  CZ   GND 6  
GND NH1  NH1  N 0 1 N N N 61.767 3.711  -2.417 1.454  -5.347 4.690  NH1  GND 7  
GND NH2  NH2  N 0 1 N N N 59.574 4.161  -2.681 3.581  -4.681 3.974  NH2  GND 8  
GND C    C    C 0 1 N N N 54.619 0.477  -2.418 0.371  1.146  1.081  C    GND 9  
GND OXT  OXT  O 0 1 N Y N 54.227 1.470  -3.008 0.835  0.810  -0.151 OXT  GND 10 
GND O    O    O 0 1 N N N 53.904 -0.240 -1.739 -0.820 1.171  1.360  O    GND 11 
GND N    N    N 1 1 N N N 56.255 -1.144 -3.334 0.923  1.950  3.335  N    GND 12 
GND HA   HA   H 0 1 N N N 56.542 -0.011 -1.561 2.067  2.322  1.645  HA   GND 13 
GND HB1  1HB  H 0 1 N N N 56.492 2.153  -3.064 2.805  -0.087 1.339  HB1  GND 14 
GND HB2  2HB  H 0 1 N N N 56.725 1.008  -4.385 3.226  0.527  2.926  HB2  GND 15 
GND HG1  1HG  H 0 1 N N N 58.656 0.061  -3.006 1.139  -0.611 3.859  HG1  GND 16 
GND HG2  2HG  H 0 1 N N N 58.516 1.520  -2.022 0.815  -1.242 2.242  HG2  GND 17 
GND HD1  1HD  H 0 1 N N N 58.592 2.764  -4.302 2.954  -2.477 2.256  HD1  GND 18 
GND HD2  2HD  H 0 1 N N N 59.277 1.249  -4.903 3.343  -1.852 3.860  HD2  GND 19 
GND HE   HE   H 0 1 N N N 61.164 1.578  -3.462 0.772  -3.031 3.926  HE   GND 20 
GND HH11 1HH1 H 0 0 N N N 62.540 3.089  -2.525 0.506  -4.960 4.742  HH11 GND 21 
GND HH21 1HH2 H 0 0 N N N 58.660 3.888  -2.971 4.201  -3.988 3.571  HH21 GND 22 
GND HH22 2HH2 H 0 0 N N N 59.713 5.057  -2.259 3.998  -5.569 4.234  HH22 GND 23 
GND HXT  HXT  H 0 1 N Y N 53.308 1.699  -2.933 0.143  0.587  -0.810 HXT  GND 24 
GND HN1  1HN  H 0 1 N N N 57.186 -1.566 -3.141 1.600  1.830  4.091  HN1  GND 25 
GND HN2  2HN  H 0 1 N N N 56.178 -0.921 -4.348 0.080  1.421  3.568  HN2  GND 26 
GND HN3  3HN  H 0 1 N N N 55.510 -1.818 -3.070 0.677  2.941  3.276  HN3  GND 27 
# 
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 
GND CA  CB   SING N N 1  
GND CA  C    SING N N 2  
GND CA  N    SING N N 3  
GND CA  HA   SING N N 4  
GND CB  CG   SING N N 5  
GND CB  HB1  SING N N 6  
GND CB  HB2  SING N N 7  
GND CG  CD   SING N N 8  
GND CG  HG1  SING N N 9  
GND CG  HG2  SING N N 10 
GND CD  NE   SING N N 11 
GND CD  HD1  SING N N 12 
GND CD  HD2  SING N N 13 
GND NE  CZ   SING N N 14 
GND NE  HE   SING N N 15 
GND CZ  NH1  DOUB N N 16 
GND CZ  NH2  SING N N 17 
GND NH1 HH11 SING N N 18 
GND NH2 HH21 SING N N 19 
GND NH2 HH22 SING N N 20 
GND C   OXT  SING N N 21 
GND C   O    DOUB N N 22 
GND OXT HXT  SING N N 23 
GND N   HN1  SING N N 24 
GND N   HN2  SING N N 25 
GND N   HN3  SING N N 26 
# 
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 
GND SMILES           ACDLabs              10.04 "O=C(O)C(CCCNC(=[N@H])N)[NH3+]"                                                                                                     
GND InChI            InChI                1.02b "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1/fC6H15N4O2/h7-8,10-11H,9H2/q+1/b8-6-" 
GND InChIKey         InChI                1.02b ODKSFYDXXFIFQN-CPGYIBEZDJ                                                                                                           
GND SMILES_CANONICAL CACTVS               3.341 "NC(=N)NCCC[C@H]([NH3+])C(O)=O"                                                                                                     
GND SMILES           CACTVS               3.341 "NC(=N)NCCC[CH]([NH3+])C(O)=O"                                                                                                      
GND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+]"                                                                                              
GND SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)O)[NH3+]"                                                                                                      
# 
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 
GND "SYSTEMATIC NAME" ACDLabs              10.04 "(1S)-4-carbamimidamido-1-carboxybutan-1-aminium"             
GND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-5-carbamimidamido-1-hydroxy-1-oxo-pentan-2-yl]azanium" 
# 
