data_ST4
# 
_chem_comp.id                                    ST4 
_chem_comp.name                                  "4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O3" 
_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                        238.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ST4 
_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        1INF 
_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 
ST4 "C'"   "C'"   C 0 1 N N N 33.105 -12.458 65.998 1.153  -0.001 -3.208 "C'"   ST4 1  
ST4 "O1'"  "O1'"  O 0 1 N N N 34.030 -12.525 66.826 0.202  0.084  -3.960 "O1'"  ST4 2  
ST4 "O2'"  "O2'"  O 0 1 N N N 32.362 -13.437 65.730 2.406  -0.011 -3.705 "O2'"  ST4 3  
ST4 C1     C1     C 0 1 Y N N 32.888 -11.268 65.308 0.936  -0.094 -1.753 C1     ST4 4  
ST4 C2     C2     C 0 1 Y N N 31.606 -10.931 64.886 -0.362 -0.084 -1.236 C2     ST4 5  
ST4 C3     C3     C 0 1 Y N N 31.388 -9.840  64.072 -0.560 -0.176 0.128  C3     ST4 6  
ST4 N3     N3     N 0 1 N N N 30.107 -9.567  63.637 -1.858 -0.166 0.650  N3     ST4 7  
ST4 "C3'"  "C3'"  C 0 1 N N N 29.399 -10.457 62.949 -3.008 -0.057 -0.250 "C3'"  ST4 8  
ST4 N1     N1     N 0 1 N N N 28.195 -10.145 62.493 -4.160 -0.752 0.339  N1     ST4 9  
ST4 N2     N2     N 0 1 N N N 29.908 -11.644 62.672 -3.341 1.359  -0.450 N2     ST4 10 
ST4 C4     C4     C 0 1 Y N N 32.476 -9.045  63.669 0.537  -0.269 0.988  C4     ST4 11 
ST4 N4     N4     N 0 1 N N N 32.297 -7.978  62.784 0.337  -0.356 2.367  N4     ST4 12 
ST4 "C4'"  "C4'"  C 0 1 N N N 31.460 -6.973  63.005 1.261  0.137  3.214  "C4'"  ST4 13 
ST4 O4     O4     O 0 1 N N N 30.870 -6.844  64.077 2.213  0.753  2.782  O4     ST4 14 
ST4 CM4    CM4    C 0 1 N N N 31.311 -5.899  61.964 1.113  -0.075 4.699  CM4    ST4 15 
ST4 C5     C5     C 0 1 Y N N 33.749 -9.365  64.112 1.827  -0.280 0.472  C5     ST4 16 
ST4 C6     C6     C 0 1 Y N N 33.947 -10.457 64.924 2.030  -0.193 -0.887 C6     ST4 17 
ST4 "HO2'" "'HO2" H 0 0 N N N 31.655 -13.385 65.097 2.548  0.049  -4.660 "HO2'" ST4 18 
ST4 H2     H2     H 0 1 N N N 30.744 -11.541 65.203 -1.208 -0.007 -1.902 H2     ST4 19 
ST4 HN3    HN3    H 0 1 N N N 29.683 -8.704  63.827 -1.997 -0.231 1.607  HN3    ST4 20 
ST4 "H3'"  "H3'"  H 0 1 N N N 29.130 -10.647 64.014 -2.763 -0.511 -1.210 "H3'"  ST4 21 
ST4 HN11   1HN1   H 0 0 N N N 27.670 -10.823 61.985 -4.924 -0.651 -0.311 HN11   ST4 22 
ST4 HN12   2HN1   H 0 0 N N N 27.805 -9.239  62.661 -3.926 -1.733 0.362  HN12   ST4 23 
ST4 HN21   1HN2   H 0 0 N N N 30.826 -11.894 62.970 -3.561 1.737  0.458  HN21   ST4 24 
ST4 HN22   2HN2   H 0 0 N N N 29.369 -12.302 62.148 -2.495 1.815  -0.757 HN22   ST4 25 
ST4 HN4    HN4    H 0 1 N N N 32.803 -7.931  61.955 -0.466 -0.772 2.715  HN4    ST4 26 
ST4 HM41   1HM4   H 0 0 N N N 30.607 -5.054  62.149 1.949  0.391  5.218  HM41   ST4 27 
ST4 HM42   2HM4   H 0 0 N N N 32.319 -5.480  61.734 0.179  0.371  5.038  HM42   ST4 28 
ST4 HM43   3HM4   H 0 0 N N N 31.046 -6.377  60.992 1.103  -1.144 4.913  HM43   ST4 29 
ST4 H5     H5     H 0 1 N N N 34.612 -8.745  63.815 2.673  -0.356 1.139  H5     ST4 30 
ST4 H6     H6     H 0 1 N N N 34.968 -10.685 65.271 3.034  -0.202 -1.285 H6     ST4 31 
# 
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 
ST4 "C'"  "O1'"  DOUB N N 1  
ST4 "C'"  "O2'"  SING N N 2  
ST4 "C'"  C1     SING N N 3  
ST4 "O2'" "HO2'" SING N N 4  
ST4 C1    C2     DOUB Y N 5  
ST4 C1    C6     SING Y N 6  
ST4 C2    C3     SING Y N 7  
ST4 C2    H2     SING N N 8  
ST4 C3    N3     SING N N 9  
ST4 C3    C4     DOUB Y N 10 
ST4 N3    "C3'"  SING N N 11 
ST4 N3    HN3    SING N N 12 
ST4 "C3'" N1     SING N N 13 
ST4 "C3'" N2     SING N N 14 
ST4 "C3'" "H3'"  SING N N 15 
ST4 N1    HN11   SING N N 16 
ST4 N1    HN12   SING N N 17 
ST4 N2    HN21   SING N N 18 
ST4 N2    HN22   SING N N 19 
ST4 C4    N4     SING N N 20 
ST4 C4    C5     SING Y N 21 
ST4 N4    "C4'"  SING N N 22 
ST4 N4    HN4    SING N N 23 
ST4 "C4'" O4     DOUB N N 24 
ST4 "C4'" CM4    SING N N 25 
ST4 CM4   HM41   SING N N 26 
ST4 CM4   HM42   SING N N 27 
ST4 CM4   HM43   SING N N 28 
ST4 C5    C6     DOUB Y N 29 
ST4 C5    H5     SING N N 30 
ST4 C6    H6     SING N N 31 
# 
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 
ST4 SMILES           ACDLabs              10.04 O=C(O)c1cc(NC(N)N)c(cc1)NC(=O)C                                                                                      
ST4 InChI            InChI                1.02b InChI=1/C10H14N4O3/c1-5(15)13-7-3-2-6(9(16)17)4-8(7)14-10(11)12/h2-4,10,14H,11-12H2,1H3,(H,13,15)(H,16,17)/f/h13,16H 
ST4 InChIKey         InChI                1.02b HIXHCUDMJUERSJ-JHVZOGCYCE                                                                                            
ST4 SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O                                                                                        
ST4 SMILES           CACTVS               3.341 CC(=O)Nc1ccc(cc1NC(N)N)C(O)=O                                                                                        
ST4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O                                                                                        
ST4 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1NC(N)N)C(=O)O                                                                                        
# 
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 
ST4 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(acetylamino)-3-[(diaminomethyl)amino]benzoic acid" 
ST4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-(diaminomethylamino)benzoic acid"       
# 
