data_AOG # _chem_comp.id AOG _chem_comp.name "octyl 3-amino-3-deoxy-beta-D-galactopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H29 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL; octyl 3-amino-3-deoxy-beta-D-galactoside; octyl 3-amino-3-deoxy-D-galactoside; octyl 3-amino-3-deoxy-galactoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-28 _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 291.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AOG _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 1R82 _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 AOG "4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL" PDB ? 2 AOG "octyl 3-amino-3-deoxy-beta-D-galactoside" PDB ? 3 AOG "octyl 3-amino-3-deoxy-D-galactoside" PDB ? 4 AOG "octyl 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 AOG C1 C1 C 0 1 N N R 17.634 63.451 46.417 -0.610 -0.336 -1.840 C1 AOG 1 AOG O1 O1 O 0 1 N N N 16.874 64.420 45.697 -1.200 0.147 -0.631 O1 AOG 2 AOG C2 C2 C 0 1 N N R 17.017 62.057 46.217 -1.471 0.088 -3.031 C2 AOG 3 AOG O2 O2 O 0 1 N N N 15.720 62.001 46.842 -2.793 -0.432 -2.876 O2 AOG 4 AOG C3 C3 C 0 1 N N S 17.917 60.980 46.820 -0.850 -0.465 -4.319 C3 AOG 5 AOG C4 C4 C 0 1 N N R 19.322 61.115 46.244 0.616 -0.023 -4.384 C4 AOG 6 AOG O4 O4 O 0 1 N N N 19.273 60.909 44.840 0.683 1.396 -4.530 O4 AOG 7 AOG C5 C5 C 0 1 N N R 19.848 62.518 46.528 1.319 -0.438 -3.090 C5 AOG 8 AOG O5 O5 O 0 1 N N N 18.982 63.496 45.914 0.701 0.204 -1.976 O5 AOG 9 AOG C6 C6 C 0 1 N N N 21.237 62.722 45.950 2.792 -0.030 -3.160 C6 AOG 10 AOG O6 O6 O 0 1 N N N 21.885 63.839 46.538 3.453 -0.423 -1.955 O6 AOG 11 AOG N3 N3 N 0 1 N N N 17.384 59.664 46.525 -1.575 0.058 -5.484 N3 AOG 12 AOG "C1'" "C1'" C 0 1 N N N 16.587 65.610 46.493 -0.357 -0.282 0.439 "C1'" AOG 13 AOG "C2'" "C2'" C 0 1 N N N 16.303 66.616 45.358 -0.935 0.205 1.769 "C2'" AOG 14 AOG "C3'" "C3'" C 0 1 N N N 15.000 66.353 44.491 -0.033 -0.253 2.916 "C3'" AOG 15 AOG "C4'" "C4'" C 0 1 N N N 15.289 66.018 42.940 -0.611 0.234 4.246 "C4'" AOG 16 AOG "C5'" "C5'" C 0 1 N N N 14.218 65.756 42.032 0.291 -0.225 5.394 "C5'" AOG 17 AOG "C6'" "C6'" C 0 1 N N N 13.852 64.322 41.709 -0.286 0.262 6.724 "C6'" AOG 18 AOG "C7'" "C7'" C 0 1 N N N 12.660 64.151 40.690 0.615 -0.196 7.871 "C7'" AOG 19 AOG "C8'" "C8'" C 0 1 N N N 12.727 62.847 39.802 0.037 0.290 9.201 "C8'" AOG 20 AOG H1 H1 H 0 1 N N N 17.631 63.668 47.510 -0.552 -1.424 -1.804 H1 AOG 21 AOG H2 H2 H 0 1 N N N 16.913 61.871 45.122 -1.512 1.176 -3.085 H2 AOG 22 AOG HO2 HO2 H 0 1 N Y N 15.338 61.139 46.718 -3.146 -0.059 -2.057 HO2 AOG 23 AOG H3 H3 H 0 1 N N N 17.956 61.109 47.926 -0.904 -1.553 -4.314 H3 AOG 24 AOG H4 H4 H 0 1 N N N 19.995 60.359 46.711 1.103 -0.500 -5.234 H4 AOG 25 AOG HO4 HO4 H 0 1 N Y N 20.148 60.993 44.481 1.621 1.630 -4.560 HO4 AOG 26 AOG H5 H5 H 0 1 N N N 19.881 62.638 47.635 1.248 -1.519 -2.970 H5 AOG 27 AOG H61 H61 H 0 1 N N N 21.855 61.798 46.038 3.265 -0.520 -4.011 H61 AOG 28 AOG H62 H62 H 0 1 N N N 21.208 62.805 44.838 2.864 1.050 -3.278 H62 AOG 29 AOG HO6 HO6 H 0 1 N Y N 22.754 63.966 46.176 4.376 -0.148 -2.041 HO6 AOG 30 AOG HN31 HN31 H 0 0 N N N 17.984 58.944 46.927 -2.529 -0.256 -5.398 HN31 AOG 31 AOG HN32 HN32 H 0 0 N N N 17.240 59.525 45.524 -1.591 1.062 -5.388 HN32 AOG 32 AOG "H1'1" "H1'1" H 0 0 N N N 15.787 65.502 47.262 0.641 0.131 0.304 "H1'1" AOG 33 AOG "H1'2" "H1'2" H 0 0 N N N 17.372 65.908 47.226 -0.302 -1.370 0.444 "H1'2" AOG 34 AOG "H2'1" "H2'1" H 0 0 N N N 16.276 67.651 45.771 -1.934 -0.208 1.905 "H2'1" AOG 35 AOG "H2'2" "H2'2" H 0 0 N N N 17.191 66.687 44.688 -0.991 1.294 1.764 "H2'2" AOG 36 AOG "H3'1" "H3'1" H 0 0 N N N 14.380 65.549 44.953 0.965 0.160 2.781 "H3'1" AOG 37 AOG "H3'2" "H3'2" H 0 0 N N N 14.294 67.212 44.578 0.021 -1.342 2.922 "H3'2" AOG 38 AOG "H4'1" "H4'1" H 0 0 N N N 15.907 66.843 42.516 -1.610 -0.179 4.382 "H4'1" AOG 39 AOG "H4'2" "H4'2" H 0 0 N N N 15.997 65.157 42.897 -0.666 1.322 4.241 "H4'2" AOG 40 AOG "H5'1" "H5'1" H 0 0 N N N 13.305 66.283 42.395 1.290 0.188 5.258 "H5'1" AOG 41 AOG "H5'2" "H5'2" H 0 0 N N N 14.419 66.296 41.077 0.346 -1.313 5.399 "H5'2" AOG 42 AOG "H6'1" "H6'1" H 0 0 N N N 14.749 63.767 41.347 -1.286 -0.151 6.859 "H6'1" AOG 43 AOG "H6'2" "H6'2" H 0 0 N N N 13.639 63.758 42.647 -0.342 1.351 6.718 "H6'2" AOG 44 AOG "H7'1" "H7'1" H 0 0 N N N 11.683 64.202 41.226 1.614 0.217 7.735 "H7'1" AOG 45 AOG "H7'2" "H7'2" H 0 0 N N N 12.573 65.054 40.042 0.670 -1.285 7.876 "H7'2" AOG 46 AOG "H8'1" "H8'1" H 0 0 N N N 11.884 62.726 39.081 0.680 -0.036 10.018 "H8'1" AOG 47 AOG "H8'2" "H8'2" H 0 0 N N N 13.703 62.795 39.265 -0.017 1.379 9.196 "H8'2" AOG 48 AOG "H8'3" "H8'3" H 0 0 N N N 12.813 61.943 40.449 -0.961 -0.123 9.336 "H8'3" AOG 49 # # 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 AOG C1 O1 SING N N 1 AOG C1 C2 SING N N 2 AOG C1 O5 SING N N 3 AOG C1 H1 SING N N 4 AOG O1 "C1'" SING N N 5 AOG C2 O2 SING N N 6 AOG C2 C3 SING N N 7 AOG C2 H2 SING N N 8 AOG O2 HO2 SING N N 9 AOG C3 C4 SING N N 10 AOG C3 N3 SING N N 11 AOG C3 H3 SING N N 12 AOG C4 O4 SING N N 13 AOG C4 C5 SING N N 14 AOG C4 H4 SING N N 15 AOG O4 HO4 SING N N 16 AOG C5 O5 SING N N 17 AOG C5 C6 SING N N 18 AOG C5 H5 SING N N 19 AOG C6 O6 SING N N 20 AOG C6 H61 SING N N 21 AOG C6 H62 SING N N 22 AOG O6 HO6 SING N N 23 AOG N3 HN31 SING N N 24 AOG N3 HN32 SING N N 25 AOG "C1'" "C2'" SING N N 26 AOG "C1'" "H1'1" SING N N 27 AOG "C1'" "H1'2" SING N N 28 AOG "C2'" "C3'" SING N N 29 AOG "C2'" "H2'1" SING N N 30 AOG "C2'" "H2'2" SING N N 31 AOG "C3'" "C4'" SING N N 32 AOG "C3'" "H3'1" SING N N 33 AOG "C3'" "H3'2" SING N N 34 AOG "C4'" "C5'" SING N N 35 AOG "C4'" "H4'1" SING N N 36 AOG "C4'" "H4'2" SING N N 37 AOG "C5'" "C6'" SING N N 38 AOG "C5'" "H5'1" SING N N 39 AOG "C5'" "H5'2" SING N N 40 AOG "C6'" "C7'" SING N N 41 AOG "C6'" "H6'1" SING N N 42 AOG "C6'" "H6'2" SING N N 43 AOG "C7'" "C8'" SING N N 44 AOG "C7'" "H7'1" SING N N 45 AOG "C7'" "H7'2" SING N N 46 AOG "C8'" "H8'1" SING N N 47 AOG "C8'" "H8'2" SING N N 48 AOG "C8'" "H8'3" SING N N 49 # # 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 AOG SMILES ACDLabs 10.04 "O(CCCCCCCC)C1OC(C(O)C(N)C1O)CO" AOG SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N)[C@H]1O" AOG SMILES CACTVS 3.341 "CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](N)[CH]1O" AOG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)N)O" AOG SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCOC1C(C(C(C(O1)CO)O)N)O" AOG InChI InChI 1.03 "InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1" AOG InChIKey InChI 1.03 HABUHWBZDNZBSI-MBJXGIAVSA-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 AOG "SYSTEMATIC NAME" ACDLabs 10.04 "octyl 3-amino-3-deoxy-beta-D-galactopyranoside" AOG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-octoxy-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 AOG "CARBOHYDRATE ISOMER" D PDB ? AOG "CARBOHYDRATE RING" pyranose PDB ? AOG "CARBOHYDRATE ANOMER" beta PDB ? AOG "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 AOG "Create component" 2003-10-28 RCSB AOG "Modify descriptor" 2011-06-04 RCSB AOG "Other modification" 2020-07-03 RCSB AOG "Modify name" 2020-07-17 RCSB AOG "Modify synonyms" 2020-07-17 RCSB AOG "Modify linking type" 2020-07-17 RCSB AOG "Modify leaving atom flag" 2020-07-17 RCSB ##