data_GAT # _chem_comp.id GAT _chem_comp.name "4-aminophenyl alpha-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H17 N O6" _chem_comp.mon_nstd_parent_comp_id GLA _chem_comp.pdbx_synonyms ;4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE; 4-aminophenyl alpha-D-galactoside; 4-aminophenyl D-galactoside; 4-aminophenyl galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-09 _chem_comp.pdbx_modified_date 2020-07-17 _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_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 GAT "4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE" PDB ? 2 GAT P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE PDB ? 3 GAT "4-aminophenyl alpha-D-galactoside" PDB ? 4 GAT "4-aminophenyl D-galactoside" PDB ? 5 GAT "4-aminophenyl galactoside" PDB ? # # 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 H61 H 0 1 N N N -6.394 10.669 37.504 3.152 -1.267 -1.617 H61 GAT 25 GAT H62 H62 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 HN11 H 0 0 N N N -12.856 16.912 38.036 -0.075 -0.373 6.129 HN11 GAT 31 GAT HN12 HN12 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 Y N -6.269 12.971 43.593 -3.049 1.301 -1.360 HO2 GAT 33 GAT HO3 HO3 H 0 1 N Y N -3.837 12.117 41.445 -2.181 -0.573 -4.045 HO3 GAT 34 GAT HO4 HO4 H 0 1 N Y N -6.007 9.817 39.520 0.904 0.515 -4.330 HO4 GAT 35 GAT HO6 HO6 H 0 1 N Y 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 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" GAT InChI InChI 1.03 "InChI=1S/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 1.03 MIAKOEWBCMPCQR-IIRVCBMXSA-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 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" GAT "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 p-aminophenyl-a-D-galactopyranoside # _pdbx_chem_comp_related.comp_id GAT _pdbx_chem_comp_related.related_comp_id GLA _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 GAT C1 GLA C1 "Carbohydrate core" 2 GAT C2 GLA C2 "Carbohydrate core" 3 GAT C3 GLA C3 "Carbohydrate core" 4 GAT C4 GLA C4 "Carbohydrate core" 5 GAT C5 GLA C5 "Carbohydrate core" 6 GAT C6 GLA C6 "Carbohydrate core" 7 GAT O1 GLA O1 "Carbohydrate core" 8 GAT O2 GLA O2 "Carbohydrate core" 9 GAT O3 GLA O3 "Carbohydrate core" 10 GAT O4 GLA O4 "Carbohydrate core" 11 GAT O5 GLA O5 "Carbohydrate core" 12 GAT O6 GLA O6 "Carbohydrate core" 13 GAT H1 GLA H1 "Carbohydrate core" 14 GAT H2 GLA H2 "Carbohydrate core" 15 GAT H3 GLA H3 "Carbohydrate core" 16 GAT H4 GLA H4 "Carbohydrate core" 17 GAT H5 GLA H5 "Carbohydrate core" 18 GAT H61 GLA H61 "Carbohydrate core" 19 GAT H62 GLA H62 "Carbohydrate core" 20 GAT HO2 GLA HO2 "Carbohydrate core" 21 GAT HO3 GLA HO3 "Carbohydrate core" 22 GAT HO4 GLA HO4 "Carbohydrate core" 23 GAT HO6 GLA HO6 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support GAT "CARBOHYDRATE ISOMER" D PDB ? GAT "CARBOHYDRATE RING" pyranose PDB ? GAT "CARBOHYDRATE ANOMER" alpha PDB ? GAT "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GAT "Create component" 2000-02-09 RCSB GAT "Modify descriptor" 2011-06-04 RCSB GAT "Other modification" 2020-07-03 RCSB GAT "Modify parent residue" 2020-07-17 RCSB GAT "Modify name" 2020-07-17 RCSB GAT "Modify synonyms" 2020-07-17 RCSB GAT "Modify internal type" 2020-07-17 RCSB GAT "Modify linking type" 2020-07-17 RCSB GAT "Modify leaving atom flag" 2020-07-17 RCSB ##