data_HHA
# 
_chem_comp.id                                    HHA 
_chem_comp.name                                  "(2S,3S)-TRANS-2,3-DIHYDRO-3-HYDROXYANTHRANILIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-17 
_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                        155.151 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HHA 
_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        1U1X 
_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 
HHA O1    O1    O 0 1 N N N 16.789 10.895 3.258 2.442  -1.104 0.294  O1    HHA 1  
HHA C     C     C 0 1 N N N 15.843 10.101 3.100 1.904  0.124  0.151  C     HHA 2  
HHA O2    O2    O 0 1 N N N 15.977 9.073  2.373 2.606  1.112  0.252  O2    HHA 3  
HHA C1    C1    C 0 1 N N N 14.566 10.327 3.874 0.518  0.264  -0.115 C1    HHA 4  
HHA C6    C6    C 0 1 N N N 13.534 9.325  3.859 -0.022 1.495  -0.259 C6    HHA 5  
HHA C5    C5    C 0 1 N N N 12.261 9.616  4.337 -1.455 1.626  -0.530 C5    HHA 6  
HHA C4    C4    C 0 1 N N N 11.925 10.896 4.835 -2.277 0.611  -0.260 C4    HHA 7  
HHA C3    C3    C 0 1 N N S 13.092 11.796 5.263 -1.740 -0.668 0.325  C3    HHA 8  
HHA "O3'" "O3'" O 0 1 N N N 12.621 13.091 5.603 -1.657 -0.539 1.746  "O3'" HHA 9  
HHA C2    C2    C 0 1 N N S 14.201 11.736 4.262 -0.350 -0.960 -0.239 C2    HHA 10 
HHA N2    N2    N 0 1 N N N 15.369 12.590 4.597 -0.467 -1.334 -1.655 N2    HHA 11 
HHA HO1   HO1   H 0 1 N N N 16.689 11.666 3.803 3.385  -0.978 0.469  HO1   HHA 12 
HHA H6    H6    H 0 1 N N N 13.723 8.310  3.472 0.598  2.375  -0.173 H6    HHA 13 
HHA H5    H5    H 0 1 N N N 11.503 8.815  4.321 -1.845 2.542  -0.948 H5    HHA 14 
HHA H4    H4    H 0 1 N N N 10.857 11.166 4.885 -3.333 0.707  -0.463 H4    HHA 15 
HHA H3    H3    H 0 1 N N N 13.557 11.417 6.203 -2.412 -1.490 0.075  H3    HHA 16 
HHA "H3'" "H3'" H 0 1 N N N 13.343 13.648 5.868 -2.553 -0.356 2.062  "H3'" HHA 17 
HHA H2    H2    H 0 1 N N N 13.785 12.200 3.338 0.101  -1.782 0.317  H2    HHA 18 
HHA HN21  1HN2  H 0 0 N N N 16.043 12.592 3.832 0.468  -1.520 -1.984 HN21  HHA 19 
HHA HN22  2HN2  H 0 0 N N N 15.122 13.544 4.860 -0.964 -2.212 -1.683 HN22  HHA 20 
# 
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 
HHA O1    C     SING N N 1  
HHA O1    HO1   SING N N 2  
HHA C     O2    DOUB N N 3  
HHA C     C1    SING N N 4  
HHA C1    C6    DOUB N N 5  
HHA C1    C2    SING N N 6  
HHA C6    C5    SING N N 7  
HHA C6    H6    SING N N 8  
HHA C5    C4    DOUB N N 9  
HHA C5    H5    SING N N 10 
HHA C4    C3    SING N N 11 
HHA C4    H4    SING N N 12 
HHA C3    "O3'" SING N N 13 
HHA C3    C2    SING N N 14 
HHA C3    H3    SING N N 15 
HHA "O3'" "H3'" SING N N 16 
HHA C2    N2    SING N N 17 
HHA C2    H2    SING N N 18 
HHA N2    HN21  SING N N 19 
HHA N2    HN22  SING N N 20 
# 
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 
HHA SMILES           ACDLabs              10.04 O=C(O)C1=CC=CC(O)C1N                                                                     
HHA InChI            InChI                1.02b InChI=1/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1/f/h10H 
HHA InChIKey         InChI                1.02b XBTXTLKLSHACSS-WPVRSARNDT                                                                
HHA SMILES_CANONICAL CACTVS               3.341 N[C@@H]1[C@@H](O)C=CC=C1C(O)=O                                                           
HHA SMILES           CACTVS               3.341 N[CH]1[CH](O)C=CC=C1C(O)=O                                                               
HHA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O                                                        
HHA SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC(C(C(=C1)C(=O)O)N)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 
HHA "SYSTEMATIC NAME" ACDLabs              10.04 "(5S,6S)-6-amino-5-hydroxycyclohexa-1,3-diene-1-carboxylic acid"  
HHA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,6S)-6-amino-5-hydroxy-cyclohexa-1,3-diene-1-carboxylic acid" 
# 
