data_AOG
# 
_chem_comp.id                                    AOG 
_chem_comp.name                                  4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C14 H29 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-28 
_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                        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_
_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 N 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 N 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    1H6    H 0 1 N N N 21.855 61.798 46.038 3.265  -0.520 -4.011 H61    AOG 28 
AOG H62    2H6    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 N N 22.754 63.966 46.176 4.376  -0.148 -2.041 HO6    AOG 30 
AOG HN31   1HN3   H 0 0 N N N 17.984 58.944 46.927 -2.529 -0.256 -5.398 HN31   AOG 31 
AOG HN32   2HN3   H 0 0 N N N 17.240 59.525 45.524 -1.591 1.062  -5.388 HN32   AOG 32 
AOG "H1'1" "1H1'" 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" "2H1'" 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" "1H2'" 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" "2H2'" 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" "1H3'" 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" "2H3'" 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" "1H4'" 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" "2H4'" 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" "1H5'" 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" "2H5'" 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" "1H6'" 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" "2H6'" 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" "1H7'" 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" "2H7'" 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" "1H8'" 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" "2H8'" 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" "3H8'" 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 InChI            InChI                1.02b InChI=1/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                1.02b HABUHWBZDNZBSI-MBJXGIAVBJ                                                                                                      
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                                                                                                 
# 
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 
# 
