data_GAT
# 
_chem_comp.id                                    GAT 
_chem_comp.name                                  "4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-02-09 
_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                        271.266 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GAT 
_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        1EFI 
_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 
GAT C1   C1   C 0 1 N N R -8.223  12.847 41.094 -0.703 0.676  -0.553 C1   GAT 1  
GAT C2   C2   C 0 1 N N R -7.072  12.386 41.943 -1.321 0.639  -1.953 C2   GAT 2  
GAT C3   C3   C 0 1 N N S -5.769  12.485 41.180 -0.764 -0.566 -2.715 C3   GAT 3  
GAT C4   C4   C 0 1 N N R -5.867  11.676 39.925 0.766  -0.502 -2.681 C4   GAT 4  
GAT C5   C5   C 0 1 N N R -7.099  12.045 39.104 1.228  -0.380 -1.227 C5   GAT 5  
GAT C6   C6   C 0 1 N N N -7.322  10.921 38.070 2.757  -0.349 -1.180 C6   GAT 6  
GAT C7   C7   C 0 1 Y N N -9.197  14.919 40.286 -0.726 -0.331 1.446  C7   GAT 7  
GAT C8   C8   C 0 1 Y N N -10.159 15.331 41.213 -0.131 0.856  1.847  C8   GAT 8  
GAT C9   C9   C 0 1 Y N N -11.313 15.968 40.799 0.155  1.068  3.181  C9   GAT 9  
GAT C10  C10  C 0 1 Y N N -11.520 16.207 39.453 -0.151 0.093  4.121  C10  GAT 10 
GAT C11  C11  C 0 1 Y N N -10.572 15.822 38.522 -0.741 -1.097 3.718  C11  GAT 11 
GAT C12  C12  C 0 1 Y N N -9.419  15.175 38.943 -1.033 -1.305 2.384  C12  GAT 12 
GAT N1   N1   N 0 1 N N N -12.704 16.736 39.029 0.138  0.307  5.473  N1   GAT 13 
GAT O1   O1   O 0 1 N N N -8.028  14.220 40.691 -1.008 -0.539 0.132  O1   GAT 14 
GAT O2   O2   O 0 1 N N N -6.997  13.263 43.057 -2.741 0.523  -1.845 O2   GAT 15 
GAT O3   O3   O 0 1 N N N -4.655  12.055 41.924 -1.215 -0.531 -4.070 O3   GAT 16 
GAT O4   O4   O 0 1 N N N -5.945  10.331 40.317 1.216  0.632  -3.422 O4   GAT 17 
GAT O5   O5   O 0 1 N N N -8.267  12.066 39.898 0.712  0.820  -0.655 O5   GAT 18 
GAT O6   O6   O 0 1 N N N -8.386  11.296 37.226 3.190  -0.242 0.176  O6   GAT 19 
GAT H1   H1   H 0 1 N N N -9.160  12.742 41.687 -1.114 1.519  0.002  H1   GAT 20 
GAT H2   H2   H 0 1 N N N -7.230  11.325 42.247 -1.069 1.556  -2.487 H2   GAT 21 
GAT H3   H3   H 0 1 N N N -5.609  13.564 40.949 -1.103 -1.487 -2.241 H3   GAT 22 
GAT H4   H4   H 0 1 N N N -4.979  11.872 39.279 1.179  -1.411 -3.119 H4   GAT 23 
GAT H5   H5   H 0 1 N N N -6.926  13.049 38.651 0.865  -1.237 -0.658 H5   GAT 24 
GAT H61  1H6  H 0 1 N N N -6.394  10.669 37.504 3.152  -1.267 -1.617 H61  GAT 25 
GAT H62  2H6  H 0 1 N N N -7.483  9.926  38.547 3.120  0.508  -1.747 H62  GAT 26 
GAT H8   H8   H 0 1 N N N -10.004 15.150 42.290 0.106  1.614  1.116  H8   GAT 27 
GAT H9   H9   H 0 1 N N N -12.066 16.284 41.540 0.617  1.993  3.494  H9   GAT 28 
GAT H11  H11  H 0 1 N N N -10.734 16.029 37.450 -0.980 -1.856 4.448  H11  GAT 29 
GAT H12  H12  H 0 1 N N N -8.668  14.859 38.199 -1.496 -2.229 2.070  H12  GAT 30 
GAT HN11 1HN1 H 0 0 N N N -12.856 16.912 38.036 -0.075 -0.373 6.129  HN11 GAT 31 
GAT HN12 2HN1 H 0 0 N N N -12.871 17.602 39.540 0.558  1.136  5.753  HN12 GAT 32 
GAT HO2  HO2  H 0 1 N N N -6.269  12.971 43.593 -3.049 1.301  -1.360 HO2  GAT 33 
GAT HO3  HO3  H 0 1 N N N -3.837  12.117 41.445 -2.181 -0.573 -4.045 HO3  GAT 34 
GAT HO4  HO4  H 0 1 N N N -6.007  9.817  39.520 0.904  0.515  -4.330 HO4  GAT 35 
GAT HO6  HO6  H 0 1 N N N -8.523  10.604 36.589 4.157  -0.226 0.160  HO6  GAT 36 
# 
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 
GAT C1  C2   SING N N 1  
GAT C1  O1   SING N N 2  
GAT C1  O5   SING N N 3  
GAT C1  H1   SING N N 4  
GAT C2  C3   SING N N 5  
GAT C2  O2   SING N N 6  
GAT C2  H2   SING N N 7  
GAT C3  C4   SING N N 8  
GAT C3  O3   SING N N 9  
GAT C3  H3   SING N N 10 
GAT C4  C5   SING N N 11 
GAT C4  O4   SING N N 12 
GAT C4  H4   SING N N 13 
GAT C5  C6   SING N N 14 
GAT C5  O5   SING N N 15 
GAT C5  H5   SING N N 16 
GAT C6  O6   SING N N 17 
GAT C6  H61  SING N N 18 
GAT C6  H62  SING N N 19 
GAT C7  C8   DOUB Y N 20 
GAT C7  C12  SING Y N 21 
GAT C7  O1   SING N N 22 
GAT C8  C9   SING Y N 23 
GAT C8  H8   SING N N 24 
GAT C9  C10  DOUB Y N 25 
GAT C9  H9   SING N N 26 
GAT C10 C11  SING Y N 27 
GAT C10 N1   SING N N 28 
GAT C11 C12  DOUB Y N 29 
GAT C11 H11  SING N N 30 
GAT C12 H12  SING N N 31 
GAT N1  HN11 SING N N 32 
GAT N1  HN12 SING N N 33 
GAT O2  HO2  SING N N 34 
GAT O3  HO3  SING N N 35 
GAT O4  HO4  SING N N 36 
GAT O6  HO6  SING N N 37 
# 
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 
GAT SMILES           ACDLabs              10.04 O(c1ccc(N)cc1)C2OC(C(O)C(O)C2O)CO                                                                                        
GAT InChI            InChI                1.02b InChI=1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1 
GAT InChIKey         InChI                1.02b MIAKOEWBCMPCQR-IIRVCBMXBX                                                                                                
GAT SMILES_CANONICAL CACTVS               3.341 Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1                                                                      
GAT SMILES           CACTVS               3.341 Nc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1                                                                           
GAT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O                                                                  
GAT SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)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 
GAT "SYSTEMATIC NAME" ACDLabs              10.04 "4-aminophenyl alpha-D-galactopyranoside"                              
GAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5R,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
