data_AIG
# 
_chem_comp.id                                    AIG 
_chem_comp.name                                  4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C12 H25 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-10-27 
_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                        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_
_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 N 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 N 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    1H6    H 0 1 N N N 21.846 61.709 46.652 3.202  -0.539 -3.190 H61    AIG 26 
AIG H62    2H6    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 N N 23.212 63.585 46.290 4.375  -0.158 -1.258 HO6    AIG 28 
AIG HN31   1HN3   H 0 0 N N N 17.084 60.167 47.032 -2.632 -0.270 -4.398 HN31   AIG 29 
AIG HN32   2HN3   H 0 0 N N N 16.752 60.793 45.496 -1.692 1.046  -4.425 HN32   AIG 30 
AIG "H1'1" "1H1'" 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" "2H1'" 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" "1H2'" 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" "2H2'" 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" "1H3'" 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" "2H3'" 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" "1H4'" 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" "2H4'" 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" "1H5'" 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" "2H5'" 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" "1H6'" 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" "2H6'" 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" "3H6'" 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 InChI            InChI                1.02b InChI=1/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                1.02b MSXUDXAZMKOOST-YBXAARCKBY                                                                                             
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                                                                                          
# 
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 
# 
