data_APA
# 
_chem_comp.id                                    APA 
_chem_comp.name                                  "AMIDO PHENYL PYRUVIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 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                        206.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     APA 
_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        1TPP 
_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 
APA C1    C1    C 0 1 N N N -1.129 16.602 23.243 0.019  0.121  -3.928 C1    APA 1  
APA O1    O1    O 0 1 N N N -0.076 17.226 23.549 -0.034 -0.956 -4.481 O1    APA 2  
APA OXT   OXT   O 0 1 N N N -2.168 16.636 23.948 0.084  1.250  -4.659 OXT   APA 3  
APA C2    C2    C 0 1 N N N -1.093 15.713 21.974 0.014  0.196  -2.439 C2    APA 4  
APA O2    O2    O 0 1 N N N -1.920 14.700 22.068 0.068  1.270  -1.889 O2    APA 5  
APA C3    C3    C 0 1 N N N -1.005 16.574 20.692 -0.057 -1.066 -1.621 C3    APA 6  
APA "C1'" "C1'" C 0 1 Y N N -1.198 15.793 19.366 -0.047 -0.717 -0.155 "C1'" APA 7  
APA "C2'" "C2'" C 0 1 Y N N -2.053 16.286 18.389 -1.241 -0.493 0.507  "C2'" APA 8  
APA "C3'" "C3'" C 0 1 Y N N -2.315 15.578 17.216 -1.239 -0.173 1.849  "C3'" APA 9  
APA "C4'" "C4'" C 0 1 Y N N -1.708 14.379 16.990 -0.030 -0.075 2.537  "C4'" APA 10 
APA "C5'" "C5'" C 0 1 Y N N -0.787 13.920 17.928 1.170  -0.296 1.862  "C5'" APA 11 
APA "C6'" "C6'" C 0 1 Y N N -0.521 14.619 19.121 1.154  -0.620 0.521  "C6'" APA 12 
APA C     C     C 0 1 N N N -1.968 13.680 15.807 -0.020 0.267  3.978  C     APA 13 
APA N1    N1    N 0 1 N N N -2.874 14.156 15.006 1.175  0.363  4.655  N1    APA 14 
APA N2    N2    N 0 1 N N N -1.647 12.398 15.633 -1.142 0.478  4.604  N2    APA 15 
APA HXT   HXT   H 0 1 N N N -2.960 16.166 23.717 0.087  1.201  -5.625 HXT   APA 16 
APA H31   1H3   H 0 1 N N N -1.725 17.423 20.747 0.801  -1.697 -1.850 H31   APA 17 
APA H32   2H3   H 0 1 N N N -0.042 17.137 20.671 -0.976 -1.602 -1.861 H32   APA 18 
APA "H2'" "H2'" H 0 1 N N N -2.536 17.264 18.548 -2.177 -0.569 -0.027 "H2'" APA 19 
APA "H3'" "H3'" H 0 1 N N N -3.011 15.971 16.456 -2.171 0.000  2.365  "H3'" APA 20 
APA "H5'" "H5'" H 0 1 N N N -0.253 12.977 17.720 2.109  -0.220 2.390  "H5'" APA 21 
APA "H6'" "H6'" H 0 1 N N N 0.212  14.249 19.857 2.083  -0.796 -0.001 "H6'" APA 22 
APA HN11  1HN1  H 0 0 N N N -3.063 13.646 14.143 1.181  0.588  5.599  HN11  APA 23 
APA HN12  2HN1  H 0 0 N N N -2.645 15.124 14.779 2.010  0.202  4.189  HN12  APA 24 
APA HN2   HN2   H 0 1 N N N -2.373 11.694 15.766 -1.984 0.410  4.128  HN2   APA 25 
# 
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 
APA C1    O1    DOUB N N 1  
APA C1    OXT   SING N N 2  
APA C1    C2    SING N N 3  
APA OXT   HXT   SING N N 4  
APA C2    O2    DOUB N N 5  
APA C2    C3    SING N N 6  
APA C3    "C1'" SING N N 7  
APA C3    H31   SING N N 8  
APA C3    H32   SING N N 9  
APA "C1'" "C2'" DOUB Y N 10 
APA "C1'" "C6'" SING Y N 11 
APA "C2'" "C3'" SING Y N 12 
APA "C2'" "H2'" SING N N 13 
APA "C3'" "C4'" DOUB Y N 14 
APA "C3'" "H3'" SING N N 15 
APA "C4'" "C5'" SING Y N 16 
APA "C4'" C     SING N N 17 
APA "C5'" "C6'" DOUB Y N 18 
APA "C5'" "H5'" SING N N 19 
APA "C6'" "H6'" SING N N 20 
APA C     N1    SING N N 21 
APA C     N2    DOUB N N 22 
APA N1    HN11  SING N N 23 
APA N1    HN12  SING N N 24 
APA N2    HN2   SING N N 25 
# 
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 
APA SMILES           ACDLabs              10.04 O=C(C(=O)O)Cc1ccc(cc1)C(=[N@H])N                                                                       
APA InChI            InChI                1.02b InChI=1/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)/f/h11,14H,12H2 
APA InChIKey         InChI                1.02b ZXBYWYQEQQBMBT-MAQAOXQTCL                                                                              
APA SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc(CC(=O)C(O)=O)cc1                                                                           
APA SMILES           CACTVS               3.341 NC(=N)c1ccc(CC(=O)C(O)=O)cc1                                                                           
APA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(=O)C(=O)O)C(=N)N                                                                           
APA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CC(=O)C(=O)O)C(=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 
APA "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4-carbamimidoylphenyl)-2-oxopropanoic acid"  
APA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-carbamimidoylphenyl)-2-oxo-propanoic acid" 
# 
