data_ST6
# 
_chem_comp.id                                    ST6 
_chem_comp.name                                  "4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        252.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ST6 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        1INH 
_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 
ST6 "C'"   "C'"   C 0 1 N N N 49.159 -20.313 -22.894 -2.619 2.274  0.028  "C'"   ST6 1  
ST6 "O1'"  "O1'"  O 0 1 N N N 48.809 -20.300 -24.097 -2.741 3.610  0.151  "O1'"  ST6 2  
ST6 "O2'"  "O2'"  O 0 1 N N N 50.161 -19.715 -22.463 -3.611 1.572  0.026  "O2'"  ST6 3  
ST6 C1     C1     C 0 1 Y N N 48.422 -21.064 -22.001 -1.283 1.664  -0.105 C1     ST6 4  
ST6 C2     C2     C 0 1 Y N N 48.005 -22.326 -22.350 -1.156 0.278  -0.232 C2     ST6 5  
ST6 C3     C3     C 0 1 Y N N 47.190 -23.056 -21.524 0.099  -0.289 -0.360 C3     ST6 6  
ST6 N3     N3     N 0 1 N N N 46.704 -24.250 -21.954 0.230  -1.678 -0.489 N3     ST6 7  
ST6 "C3'"  "C3'"  C 0 1 N N N 45.480 -24.241 -22.463 -0.729 -2.493 -0.008 "C3'"  ST6 8  
ST6 O3     O3     O 0 1 N N N 44.676 -23.322 -22.260 -1.653 -2.033 0.629  O3     ST6 9  
ST6 CM3    CM3    C 0 1 N N N 45.071 -25.385 -23.304 -0.654 -3.977 -0.262 CM3    ST6 10 
ST6 "N3'"  "N3'"  N 1 1 N N N 43.963 -24.882 -24.137 -1.808 -4.639 0.361  "N3'"  ST6 11 
ST6 C4     C4     C 0 1 Y N N 46.752 -22.517 -20.325 1.235  0.523  -0.352 C4     ST6 12 
ST6 N4     N4     N 0 1 N N N 45.880 -23.230 -19.534 2.501  -0.049 -0.477 N4     ST6 13 
ST6 "C4'"  "C4'"  C 0 1 N N N 46.310 -24.075 -18.606 3.551  0.487  0.177  "C4'"  ST6 14 
ST6 O4     O4     O 0 1 N N N 47.512 -24.248 -18.386 3.412  1.514  0.806  O4     ST6 15 
ST6 CM4    CM4    C 0 1 N N N 45.290 -24.832 -17.776 4.896  -0.190 0.126  CM4    ST6 16 
ST6 C5     C5     C 0 1 Y N N 47.176 -21.260 -19.947 1.106  1.901  -0.226 C5     ST6 17 
ST6 C6     C6     C 0 1 Y N N 47.995 -20.526 -20.787 -0.142 2.471  -0.103 C6     ST6 18 
ST6 "HO2'" "'HO2" H 0 0 N N N 50.426 -19.724 -21.550 ?      ?      ?      "HO2'" ST6 19 
ST6 H2     H2     H 0 1 N N N 48.330 -22.760 -23.310 -2.036 -0.348 -0.234 H2     ST6 20 
ST6 HN3    HN3    H 0 1 N N N 47.197 -25.099 -21.835 1.012  -2.053 -0.924 HN3    ST6 21 
ST6 HM31   1HM3   H 0 0 N N N 44.760 -26.111 -22.736 -0.665 -4.162 -1.336 HM31   ST6 22 
ST6 HM32   2HM3   H 0 0 N N N 45.818 -25.679 -23.863 0.267  -4.373 0.166  HM32   ST6 23 
ST6 HN31   1HN3   H 0 0 N N N 43.133 -24.474 -23.681 -1.758 -5.632 0.191  HN31   ST6 24 
ST6 HN32   2HN3   H 0 0 N N N 43.706 -25.708 -24.593 -1.798 -4.467 1.355  HN32   ST6 25 
ST6 HN33   3HN3   H 0 0 N N N 44.311 -24.185 -24.838 -2.661 -4.272 -0.035 HN33   ST6 26 
ST6 HN4    HN4    H 0 1 N N N 44.894 -23.143 -19.620 2.626  -0.833 -1.034 HN4    ST6 27 
ST6 HM41   1HM4   H 0 0 N N N 45.651 -25.542 -16.996 4.978  -0.899 0.951  HM41   ST6 28 
ST6 HM42   2HM4   H 0 0 N N N 44.596 -24.099 -17.301 5.000  -0.721 -0.820 HM42   ST6 29 
ST6 HM43   3HM4   H 0 0 N N N 44.597 -25.373 -18.462 5.683  0.559  0.212  HM43   ST6 30 
ST6 H5     H5     H 0 1 N N N 46.861 -20.842 -18.975 1.987  2.527  -0.224 H5     ST6 31 
ST6 H6     H6     H 0 1 N N N 48.307 -19.511 -20.488 -0.238 3.542  -0.004 H6     ST6 32 
# 
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 
ST6 "C'"  "O1'"  DOUB N N 1  
ST6 "C'"  "O2'"  SING N N 2  
ST6 "C'"  C1     SING N N 3  
ST6 "O2'" "HO2'" SING N N 4  
ST6 C1    C2     DOUB Y N 5  
ST6 C1    C6     SING Y N 6  
ST6 C2    C3     SING Y N 7  
ST6 C2    H2     SING N N 8  
ST6 C3    N3     SING N N 9  
ST6 C3    C4     DOUB Y N 10 
ST6 N3    "C3'"  SING N N 11 
ST6 N3    HN3    SING N N 12 
ST6 "C3'" O3     DOUB N N 13 
ST6 "C3'" CM3    SING N N 14 
ST6 CM3   "N3'"  SING N N 15 
ST6 CM3   HM31   SING N N 16 
ST6 CM3   HM32   SING N N 17 
ST6 "N3'" HN31   SING N N 18 
ST6 "N3'" HN32   SING N N 19 
ST6 "N3'" HN33   SING N N 20 
ST6 C4    N4     SING N N 21 
ST6 C4    C5     SING Y N 22 
ST6 N4    "C4'"  SING N N 23 
ST6 N4    HN4    SING N N 24 
ST6 "C4'" O4     DOUB N N 25 
ST6 "C4'" CM4    SING N N 26 
ST6 CM4   HM41   SING N N 27 
ST6 CM4   HM42   SING N N 28 
ST6 CM4   HM43   SING N N 29 
ST6 C5    C6     DOUB Y N 30 
ST6 C5    H5     SING N N 31 
ST6 C6    H6     SING N N 32 
# 
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 
ST6 SMILES           ACDLabs              10.04 "O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]"                                                                                 
ST6 SMILES_CANONICAL CACTVS               3.341 "CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O"                                                                                 
ST6 SMILES           CACTVS               3.341 "CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O"                                                                                 
ST6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O"                                                                                 
ST6 SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O"                                                                                 
ST6 InChI            InChI                1.03  "InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1" 
ST6 InChIKey         InChI                1.03  FJGXEWVOOHZQDN-UHFFFAOYSA-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 
ST6 "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[2-(acetylamino)-5-carboxyphenyl]amino}-2-oxoethanaminium" 
ST6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-[(2-acetamido-5-carboxy-phenyl)amino]-2-oxo-ethyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ST6 "Create component"  1999-07-08 RCSB 
ST6 "Modify descriptor" 2011-06-04 RCSB 
# 
