data_AIG # _chem_comp.id AIG _chem_comp.name "hexyl 3-amino-3-deoxy-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H25 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL; hexyl 3-amino-3-deoxy-beta-D-galactoside; hexyl 3-amino-3-deoxy-D-galactoside; hexyl 3-amino-3-deoxy-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-27 _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 263.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIG _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 1R7V _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 AIG "4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL" PDB ? 2 AIG "hexyl 3-amino-3-deoxy-beta-D-galactoside" PDB ? 3 AIG "hexyl 3-amino-3-deoxy-D-galactoside" PDB ? 4 AIG "hexyl 3-amino-3-deoxy-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 AIG C1 C1 C 0 1 N N R 18.251 64.479 46.199 -0.603 -0.335 -0.901 C1 AIG 1 AIG O1 O1 O 0 1 N N N 17.900 65.586 45.365 -1.154 0.156 0.322 O1 AIG 2 AIG C2 C2 C 0 1 N N R 17.258 63.331 45.986 -1.500 0.084 -2.067 C2 AIG 3 AIG O2 O2 O 0 1 N N N 15.937 63.745 46.386 -2.817 -0.432 -1.868 O2 AIG 4 AIG C3 C3 C 0 1 N N S 17.683 62.100 46.791 -0.920 -0.477 -3.370 C3 AIG 5 AIG C4 C4 C 0 1 N N R 19.118 61.728 46.431 0.543 -0.038 -3.483 C4 AIG 6 AIG O4 O4 O 0 1 N N N 19.162 61.309 45.074 0.608 1.380 -3.640 O4 AIG 7 AIG C5 C5 C 0 1 N N R 20.039 62.940 46.633 1.286 -0.448 -2.210 C5 AIG 8 AIG O5 O5 O 0 1 N N N 19.578 64.059 45.843 0.705 0.201 -1.081 O5 AIG 9 AIG C6 C6 C 0 1 N N N 21.470 62.666 46.220 2.757 -0.043 -2.328 C6 AIG 10 AIG O6 O6 O 0 1 N N N 22.315 63.757 46.550 3.454 -0.431 -1.142 O6 AIG 11 AIG N3 N3 N 0 1 N N N 16.801 60.988 46.496 -1.680 0.041 -4.516 N3 AIG 12 AIG "C1'" "C1'" C 0 1 N N N 18.201 66.877 45.979 -0.279 -0.268 1.369 "C1'" AIG 13 AIG "C2'" "C2'" C 0 1 N N N 17.078 67.731 45.348 -0.815 0.227 2.714 "C2'" AIG 14 AIG "C3'" "C3'" C 0 1 N N N 17.284 68.165 43.833 0.121 -0.227 3.835 "C3'" AIG 15 AIG "C4'" "C4'" C 0 1 N N N 16.564 67.206 42.746 -0.413 0.268 5.179 "C4'" AIG 16 AIG "C5'" "C5'" C 0 1 N N N 15.002 66.969 42.782 0.523 -0.186 6.300 "C5'" AIG 17 AIG "C6'" "C6'" C 0 1 N N N 14.517 65.697 42.116 -0.012 0.309 7.645 "C6'" AIG 18 AIG H1 H1 H 0 1 N N N 18.217 64.774 47.273 -0.546 -1.423 -0.861 H1 AIG 19 AIG H2 H2 H 0 1 N N N 17.248 63.064 44.903 -1.540 1.172 -2.125 H2 AIG 20 AIG HO2 HO2 H 0 1 N Y N 15.321 63.033 46.254 -3.144 -0.054 -1.040 HO2 AIG 21 AIG H3 H3 H 0 1 N N N 17.621 62.333 47.879 -0.976 -1.565 -3.357 H3 AIG 22 AIG H4 H4 H 0 1 N N N 19.466 60.899 47.090 1.003 -0.521 -4.345 H4 AIG 23 AIG HO4 HO4 H 0 1 N Y N 20.055 61.077 44.849 1.545 1.612 -3.700 HO4 AIG 24 AIG H5 H5 H 0 1 N N N 20.008 63.165 47.724 1.217 -1.528 -2.081 H5 AIG 25 AIG H61 H61 H 0 1 N N N 21.846 61.709 46.652 3.202 -0.539 -3.190 H61 AIG 26 AIG H62 H62 H 0 1 N N N 21.542 62.403 45.138 2.827 1.037 -2.454 H62 AIG 27 AIG HO6 HO6 H 0 1 N Y N 23.212 63.585 46.290 4.375 -0.158 -1.258 HO6 AIG 28 AIG HN31 HN31 H 0 0 N N N 17.084 60.167 47.032 -2.632 -0.270 -4.398 HN31 AIG 29 AIG HN32 HN32 H 0 0 N N N 16.752 60.793 45.496 -1.692 1.046 -4.425 HN32 AIG 30 AIG "H1'1" "H1'1" H 0 0 N N N 18.256 66.887 47.092 0.715 0.142 1.200 "H1'1" AIG 31 AIG "H1'2" "H1'2" H 0 0 N N N 19.240 67.254 45.837 -0.226 -1.357 1.378 "H1'2" AIG 32 AIG "H2'1" "H2'1" H 0 0 N N N 16.100 67.206 45.458 -1.810 -0.183 2.883 "H2'1" AIG 33 AIG "H2'2" "H2'2" H 0 0 N N N 16.895 68.634 45.975 -0.868 1.316 2.704 "H2'2" AIG 34 AIG "H3'1" "H3'1" H 0 0 N N N 16.962 69.222 43.687 1.117 0.183 3.666 "H3'1" AIG 35 AIG "H3'2" "H3'2" H 0 0 N N N 18.371 68.260 43.603 0.175 -1.316 3.844 "H3'2" AIG 36 AIG "H4'1" "H4'1" H 0 0 N N N 16.836 67.570 41.727 -1.408 -0.142 5.348 "H4'1" AIG 37 AIG "H4'2" "H4'2" H 0 0 N N N 17.066 66.211 42.774 -0.466 1.357 5.170 "H4'2" AIG 38 AIG "H5'1" "H5'1" H 0 0 N N N 14.634 67.012 43.833 1.518 0.224 6.131 "H5'1" AIG 39 AIG "H5'2" "H5'2" H 0 0 N N N 14.472 67.850 42.350 0.576 -1.275 6.310 "H5'2" AIG 40 AIG "H6'1" "H6'1" H 0 0 N N N 13.414 65.529 42.141 0.655 -0.014 8.444 "H6'1" AIG 41 AIG "H6'2" "H6'2" H 0 0 N N N 14.884 65.653 41.064 -0.065 1.398 7.635 "H6'2" AIG 42 AIG "H6'3" "H6'3" H 0 0 N N N 15.046 64.815 42.547 -1.007 -0.101 7.814 "H6'3" AIG 43 # # 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 AIG C1 O1 SING N N 1 AIG C1 C2 SING N N 2 AIG C1 O5 SING N N 3 AIG C1 H1 SING N N 4 AIG O1 "C1'" SING N N 5 AIG C2 O2 SING N N 6 AIG C2 C3 SING N N 7 AIG C2 H2 SING N N 8 AIG O2 HO2 SING N N 9 AIG C3 C4 SING N N 10 AIG C3 N3 SING N N 11 AIG C3 H3 SING N N 12 AIG C4 O4 SING N N 13 AIG C4 C5 SING N N 14 AIG C4 H4 SING N N 15 AIG O4 HO4 SING N N 16 AIG C5 O5 SING N N 17 AIG C5 C6 SING N N 18 AIG C5 H5 SING N N 19 AIG C6 O6 SING N N 20 AIG C6 H61 SING N N 21 AIG C6 H62 SING N N 22 AIG O6 HO6 SING N N 23 AIG N3 HN31 SING N N 24 AIG N3 HN32 SING N N 25 AIG "C1'" "C2'" SING N N 26 AIG "C1'" "H1'1" SING N N 27 AIG "C1'" "H1'2" SING N N 28 AIG "C2'" "C3'" SING N N 29 AIG "C2'" "H2'1" SING N N 30 AIG "C2'" "H2'2" SING N N 31 AIG "C3'" "C4'" SING N N 32 AIG "C3'" "H3'1" SING N N 33 AIG "C3'" "H3'2" SING N N 34 AIG "C4'" "C5'" SING N N 35 AIG "C4'" "H4'1" SING N N 36 AIG "C4'" "H4'2" SING N N 37 AIG "C5'" "C6'" SING N N 38 AIG "C5'" "H5'1" SING N N 39 AIG "C5'" "H5'2" SING N N 40 AIG "C6'" "H6'1" SING N N 41 AIG "C6'" "H6'2" SING N N 42 AIG "C6'" "H6'3" SING N N 43 # # 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 AIG SMILES ACDLabs 10.04 "O(CCCCCC)C1OC(C(O)C(N)C1O)CO" AIG SMILES_CANONICAL CACTVS 3.341 "CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O" AIG SMILES CACTVS 3.341 "CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O" AIG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O" AIG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCOC1C(C(C(C(O1)CO)O)N)O" AIG InChI InChI 1.03 "InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1" AIG InChIKey InChI 1.03 MSXUDXAZMKOOST-YBXAARCKSA-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 AIG "SYSTEMATIC NAME" ACDLabs 10.04 "hexyl 3-amino-3-deoxy-beta-D-galactopyranoside" AIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-4-amino-2-hexoxy-6-(hydroxymethyl)oxane-3,5-diol" # # 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 AIG "CARBOHYDRATE ISOMER" D PDB ? AIG "CARBOHYDRATE RING" pyranose PDB ? AIG "CARBOHYDRATE ANOMER" beta PDB ? AIG "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 AIG "Create component" 2003-10-27 RCSB AIG "Modify descriptor" 2011-06-04 RCSB AIG "Other modification" 2020-07-03 RCSB AIG "Modify name" 2020-07-17 RCSB AIG "Modify synonyms" 2020-07-17 RCSB AIG "Modify linking type" 2020-07-17 RCSB AIG "Modify leaving atom flag" 2020-07-17 RCSB ##