data_GBS
# 
_chem_comp.id                                    GBS 
_chem_comp.name                                  "4-GUANIDINOBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        179.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GBS 
_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        1GBT 
_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 
GBS CD   CD   C 0 1 N N N 44.773 0.302  29.019 0.139  -0.069 -3.156 CD   GBS 1  
GBS OD   OD   O 0 1 N N N 45.445 0.082  30.108 -0.776 -0.367 -3.897 OD   GBS 2  
GBS C1   C1   C 0 1 Y N N 44.401 -0.910 28.186 -0.093 0.044  -1.705 C1   GBS 3  
GBS C21  C21  C 0 1 Y N N 44.011 -0.726 26.847 -1.367 -0.190 -1.179 C21  GBS 4  
GBS C22  C22  C 0 1 Y N N 44.464 -2.221 28.683 0.959  0.387  -0.851 C22  GBS 5  
GBS C31  C31  C 0 1 Y N N 43.731 -1.815 26.004 -1.581 -0.084 0.175  C31  GBS 6  
GBS C32  C32  C 0 1 Y N N 44.159 -3.285 27.851 0.737  0.497  0.502  C32  GBS 7  
GBS C4   C4   C 0 1 Y N N 43.692 -3.093 26.557 -0.530 0.257  1.022  C4   GBS 8  
GBS NE   NE   N 0 1 N N N 43.338 -4.216 25.817 -0.750 0.363  2.394  NE   GBS 9  
GBS CZ   CZ   C 0 1 N N N 43.751 -4.461 24.579 0.183  -0.122 3.281  CZ   GBS 10 
GBS NH1  NH1  N 0 1 N N N 44.530 -3.637 23.890 1.275  -0.817 2.817  NH1  GBS 11 
GBS NH2  NH2  N 0 1 N N N 43.359 -5.575 23.983 0.033  0.076  4.560  NH2  GBS 12 
GBS OXT  OXT  O 0 1 N Y N 44.538 1.421  28.539 1.368  0.157  -3.661 OXT  GBS 13 
GBS H21  H21  H 0 1 N N N 43.922 0.298  26.447 -2.182 -0.455 -1.836 H21  GBS 14 
GBS H22  H22  H 0 1 N N N 44.753 -2.415 29.729 1.945  0.569  -1.254 H22  GBS 15 
GBS H31  H31  H 0 1 N N N 43.545 -1.669 24.926 -2.564 -0.266 0.582  H31  GBS 16 
GBS H32  H32  H 0 1 N N N 44.291 -4.312 28.229 1.550  0.762  1.162  H32  GBS 17 
GBS HE   HE   H 0 1 N N N 42.318 -4.252 25.802 -1.562 0.780  2.724  HE   GBS 18 
GBS HH11 1HH1 H 0 0 N N N 44.847 -3.825 22.939 1.934  -1.159 3.442  HH11 GBS 19 
GBS HH12 2HH1 H 0 0 N N N 45.360 -3.461 24.456 1.385  -0.968 1.865  HH12 GBS 20 
GBS HH2  HH2  H 0 1 N N N 42.464 -5.742 24.442 -0.692 0.634  4.882  HH2  GBS 21 
GBS HXT  HXT  H 0 1 N N N 44.046 1.582  27.742 1.521  0.083  -4.613 HXT  GBS 22 
# 
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 
GBS CD  OD   DOUB N N 1  
GBS CD  C1   SING N N 2  
GBS CD  OXT  SING N N 3  
GBS C1  C21  DOUB Y N 4  
GBS C1  C22  SING Y N 5  
GBS C21 C31  SING Y N 6  
GBS C21 H21  SING N N 7  
GBS C22 C32  DOUB Y N 8  
GBS C22 H22  SING N N 9  
GBS C31 C4   DOUB Y N 10 
GBS C31 H31  SING N N 11 
GBS C32 C4   SING Y N 12 
GBS C32 H32  SING N N 13 
GBS C4  NE   SING N N 14 
GBS NE  CZ   SING N N 15 
GBS NE  HE   SING N N 16 
GBS CZ  NH1  SING N N 17 
GBS CZ  NH2  DOUB N N 18 
GBS NH1 HH11 SING N N 19 
GBS NH1 HH12 SING N N 20 
GBS NH2 HH2  SING N N 21 
GBS OXT HXT  SING N N 22 
# 
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 
GBS SMILES           ACDLabs              10.04 O=C(O)c1ccc(NC(=[N@H])N)cc1                                                                          
GBS InChI            InChI                1.02b InChI=1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2/b9-8- 
GBS InChIKey         InChI                1.02b SXTSBZBQQRIYCU-ANKLHQGODT                                                                            
GBS SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1ccc(cc1)C(O)=O                                                                              
GBS SMILES           CACTVS               3.341 NC(=N)Nc1ccc(cc1)C(O)=O                                                                              
GBS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)NC(=N)N                                                                              
GBS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(=O)O)NC(=N)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 
GBS "SYSTEMATIC NAME" ACDLabs              10.04 "4-carbamimidamidobenzoic acid" 
GBS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-carbamimidamidobenzoic acid" 
# 
