data_ST3
# 
_chem_comp.id                                    ST3 
_chem_comp.name                                  "4-(ACETYLAMINO)-3-AMINO BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 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                        194.187 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ST3 
_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        1IVE 
_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 
ST3 "C'"   "C'"   C 0 1 N N N 49.969 23.304 -20.579 0.296  0.045  -3.245 "C'"   ST3 1  
ST3 "O1'"  "O1'"  O 0 1 N N N 49.620 24.505 -20.494 -0.655 0.221  -3.979 "O1'"  ST3 2  
ST3 "O2'"  "O2'"  O 0 1 N N N 51.082 22.876 -20.203 1.535  -0.067 -3.763 "O2'"  ST3 3  
ST3 C1     C1     C 0 1 Y N N 49.096 22.408 -21.193 0.097  -0.043 -1.787 C1     ST3 4  
ST3 C2     C2     C 0 1 Y N N 48.915 22.458 -22.562 -1.187 0.074  -1.247 C2     ST3 5  
ST3 C3     C3     C 0 1 Y N N 48.013 21.642 -23.189 -1.370 -0.014 0.119  C3     ST3 6  
ST3 N3     N3     N 0 1 N N N 47.874 21.723 -24.553 -2.654 0.102  0.663  N3     ST3 7  
ST3 C4     C4     C 0 1 Y N N 47.248 20.731 -22.443 -0.270 -0.210 0.959  C4     ST3 8  
ST3 N4     N4     N 0 1 N N N 46.342 19.872 -23.076 -0.454 -0.294 2.340  N4     ST3 9  
ST3 "C4'"  "C4'"  C 0 1 N N N 46.995 18.923 -23.757 0.522  0.108  3.176  "C4'"  ST3 10 
ST3 "O4'"  "O4'"  O 0 1 N N N 47.472 19.140 -24.874 1.516  0.644  2.733  "O4'"  ST3 11 
ST3 CM4    CM4    C 0 1 N N N 47.159 17.531 -23.148 0.381  -0.106 4.661  CM4    ST3 12 
ST3 C5     C5     C 0 1 Y N N 47.430 20.672 -21.074 1.005  -0.328 0.420  C5     ST3 13 
ST3 C6     C6     C 0 1 Y N N 48.348 21.496 -20.456 1.191  -0.245 -0.941 C6     ST3 14 
ST3 "HO2'" "'HO2" H 0 0 N N N 51.346 21.965 -20.267 1.666  -0.008 -4.720 "HO2'" ST3 15 
ST3 H2     H2     H 0 1 N N N 49.504 23.166 -23.168 -2.035 0.230  -1.898 H2     ST3 16 
ST3 HN31   1HN3   H 0 0 N N N 48.422 22.374 -25.034 -3.416 0.246  0.081  HN31   ST3 17 
ST3 HN32   2HN3   H 0 0 N N N 47.233 21.120 -24.986 -2.781 0.039  1.623  HN32   ST3 18 
ST3 HN4    HN4    H 0 1 N N N 45.375 19.984 -23.076 -1.285 -0.643 2.699  HN4    ST3 19 
ST3 HM41   1HM4   H 0 0 N N N 47.703 16.740 -23.715 1.263  0.281  5.170  HM41   ST3 20 
ST3 HM42   2HM4   H 0 0 N N N 47.633 17.636 -22.144 -0.505 0.416  5.020  HM42   ST3 21 
ST3 HM43   3HM4   H 0 0 N N N 46.150 17.141 -22.876 0.282  -1.172 4.866  HM43   ST3 22 
ST3 H5     H5     H 0 1 N N N 46.838 19.962 -20.470 1.852  -0.483 1.072  H5     ST3 23 
ST3 H6     H6     H 0 1 N N N 48.485 21.425 -19.363 2.184  -0.336 -1.356 H6     ST3 24 
# 
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 
ST3 "C'"  "O1'"  DOUB N N 1  
ST3 "C'"  "O2'"  SING N N 2  
ST3 "C'"  C1     SING N N 3  
ST3 "O2'" "HO2'" SING N N 4  
ST3 C1    C2     DOUB Y N 5  
ST3 C1    C6     SING Y N 6  
ST3 C2    C3     SING Y N 7  
ST3 C2    H2     SING N N 8  
ST3 C3    N3     SING N N 9  
ST3 C3    C4     DOUB Y N 10 
ST3 N3    HN31   SING N N 11 
ST3 N3    HN32   SING N N 12 
ST3 C4    N4     SING N N 13 
ST3 C4    C5     SING Y N 14 
ST3 N4    "C4'"  SING N N 15 
ST3 N4    HN4    SING N N 16 
ST3 "C4'" "O4'"  DOUB N N 17 
ST3 "C4'" CM4    SING N N 18 
ST3 CM4   HM41   SING N N 19 
ST3 CM4   HM42   SING N N 20 
ST3 CM4   HM43   SING N N 21 
ST3 C5    C6     DOUB Y N 22 
ST3 C5    H5     SING N N 23 
ST3 C6    H6     SING N N 24 
# 
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 
ST3 SMILES           ACDLabs              10.04 O=C(O)c1cc(N)c(NC(=O)C)cc1                                                                        
ST3 InChI            InChI                1.02b InChI=1/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)/f/h11,13H 
ST3 InChIKey         InChI                1.02b MJMLUICFHWSBQZ-KZZMUEETCW                                                                         
ST3 SMILES_CANONICAL CACTVS               3.341 CC(=O)Nc1ccc(cc1N)C(O)=O                                                                          
ST3 SMILES           CACTVS               3.341 CC(=O)Nc1ccc(cc1N)C(O)=O                                                                          
ST3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1N)C(=O)O                                                                          
ST3 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)Nc1ccc(cc1N)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 
ST3 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(acetylamino)-3-aminobenzoic acid" 
ST3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-acetamido-3-amino-benzoic acid"    
# 
