data_ISX
# 
_chem_comp.id                                    ISX 
_chem_comp.name                                  "GLUCOSE BETA-1,3-ISOFAGAMINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H23 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-06-27 
_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                        309.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ISX 
_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        2BVD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ISX O6   O6   O 0 1 N N N 15.149 34.662 17.145 0.793  0.426  5.960  O6   ISX 1  
ISX C5   C5   C 0 1 N N N 19.211 34.266 14.622 -0.998 -1.584 1.677  C5   ISX 2  
ISX N5   N5   N 0 1 N N N 17.955 33.988 13.934 -0.158 -2.132 2.748  N5   ISX 3  
ISX C4   C4   C 0 1 N N R 19.290 33.605 16.002 -0.473 -0.208 1.261  C4   ISX 4  
ISX O4   O4   O 0 1 N N N 20.350 34.228 16.743 -1.276 0.305  0.196  O4   ISX 5  
ISX C3   C3   C 0 1 N N R 18.016 33.777 16.818 -0.541 0.741  2.460  C3   ISX 6  
ISX O3   O3   O 0 1 N N N 18.149 33.037 18.043 0.042  1.998  2.109  O3   ISX 7  
ISX C2   C2   C 0 1 N N R 16.819 33.315 15.979 0.229  0.122  3.630  C2   ISX 8  
ISX C1   C1   C 0 1 N N N 16.715 34.139 14.697 -0.331 -1.270 3.922  C1   ISX 9  
ISX C1A  C1A  C 0 1 N N R 21.598 33.581 16.550 -0.678 -0.137 -1.023 C1A  ISX 10 
ISX C2A  C2A  C 0 1 N N R 22.695 34.565 16.946 -1.496 0.379  -2.208 C2A  ISX 11 
ISX O2A  O2A  O 0 1 N N N 22.742 35.676 16.037 -2.839 -0.097 -2.106 O2A  ISX 12 
ISX C3A  C3A  C 0 1 N N S 24.059 33.881 17.040 -0.867 -0.131 -3.509 C3A  ISX 13 
ISX O3A  O3A  O 0 1 N N N 25.009 34.810 17.573 -1.528 0.461  -4.629 O3A  ISX 14 
ISX C4A  C4A  C 0 1 N N S 23.987 32.622 17.908 0.615  0.257  -3.522 C4A  ISX 15 
ISX O4A  O4A  O 0 1 N N N 25.250 31.945 17.917 1.256  -0.333 -4.654 O4A  ISX 16 
ISX C5A  C5A  C 0 1 N N R 22.881 31.717 17.348 1.274  -0.249 -2.237 C5A  ISX 17 
ISX C6   C6   C 0 1 N N N 15.484 33.333 16.732 0.076  1.006  4.869  C6   ISX 18 
ISX C6A  C6A  C 0 1 N N N 22.702 30.437 18.149 2.762  0.105  -2.256 C6A  ISX 19 
ISX O6A  O6A  O 0 1 N N N 22.178 30.776 19.439 3.381  -0.373 -1.061 O6A  ISX 20 
ISX O5A  O5A  O 0 1 N N N 21.658 32.442 17.413 0.656  0.358  -1.105 O5A  ISX 21 
ISX H6   H6   H 0 1 N N N 14.322 34.673 17.612 0.671  1.012  6.719  H6   ISX 22 
ISX H5C1 1H5C H 0 0 N N N 19.393 35.364 14.694 -0.975 -2.256 0.819  H5C1 ISX 23 
ISX H5C2 2H5C H 0 0 N N N 20.084 33.979 13.991 -2.023 -1.488 2.034  H5C2 ISX 24 
ISX H5   H5   H 0 1 N N N 17.991 33.051 13.533 -0.546 -3.031 2.989  H5   ISX 25 
ISX H4   H4   H 0 1 N N N 19.510 32.519 15.881 0.560  -0.299 0.927  H4   ISX 26 
ISX H3   H3   H 0 1 N N N 17.888 34.857 17.062 -1.581 0.891  2.749  H3   ISX 27 
ISX HA   HA   H 0 1 N N N 17.354 33.144 18.552 -0.469 2.346  1.366  HA   ISX 28 
ISX H2   H2   H 0 1 N N N 17.014 32.259 15.678 1.285  0.042  3.368  H2   ISX 29 
ISX H1C1 1H1C H 0 0 N N N 15.812 33.879 14.097 0.198  -1.703 4.771  H1C1 ISX 30 
ISX H1C2 2H1C H 0 0 N N N 16.466 35.207 14.897 -1.392 -1.191 4.161  H1C2 ISX 31 
ISX H1A  H1A  H 0 1 N N N 21.717 33.271 15.486 -0.661 -1.227 -1.042 H1A  ISX 32 
ISX H2A  H2A  H 0 1 N N N 22.445 34.964 17.957 -1.495 1.469  -2.206 H2A  ISX 33 
ISX HB   HB   H 0 1 N N N 23.425 36.289 16.284 -3.195 0.246  -1.276 HB   ISX 34 
ISX H3A  H3A  H 0 1 N N N 24.383 33.589 16.014 -0.961 -1.215 -3.561 H3A  ISX 35 
ISX HC   HC   H 0 1 N N N 25.857 34.385 17.631 -2.455 0.191  -4.582 HC   ISX 36 
ISX H4A  H4A  H 0 1 N N N 23.724 32.914 18.951 0.707  1.342  -3.576 H4A  ISX 37 
ISX HD   HD   H 0 1 N N N 25.205 31.164 18.456 0.811  0.012  -5.439 HD   ISX 38 
ISX H5A  H5A  H 0 1 N N N 23.108 31.464 16.286 1.160  -1.331 -2.174 H5A  ISX 39 
ISX H6C1 1H6C H 0 0 N N N 14.666 32.869 16.132 -0.979 1.085  5.130  H6C1 ISX 40 
ISX H6C2 2H6C H 0 0 N N N 15.486 32.623 17.591 0.474  1.998  4.659  H6C2 ISX 41 
ISX H6A1 1H6A H 0 0 N N N 23.640 29.838 18.212 3.235  -0.358 -3.122 H6A1 ISX 42 
ISX H6A2 2H6A H 0 0 N N N 22.075 29.684 17.617 2.877  1.187  -2.317 H6A2 ISX 43 
ISX H6A  H6A  H 0 1 N N N 22.066 29.976 19.939 4.316  -0.129 -1.113 H6A  ISX 44 
# 
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 
ISX O6  C6   SING N N 1  
ISX O6  H6   SING N N 2  
ISX C5  N5   SING N N 3  
ISX C5  C4   SING N N 4  
ISX C5  H5C1 SING N N 5  
ISX C5  H5C2 SING N N 6  
ISX N5  C1   SING N N 7  
ISX N5  H5   SING N N 8  
ISX C4  O4   SING N N 9  
ISX C4  C3   SING N N 10 
ISX C4  H4   SING N N 11 
ISX O4  C1A  SING N N 12 
ISX C3  O3   SING N N 13 
ISX C3  C2   SING N N 14 
ISX C3  H3   SING N N 15 
ISX O3  HA   SING N N 16 
ISX C2  C1   SING N N 17 
ISX C2  C6   SING N N 18 
ISX C2  H2   SING N N 19 
ISX C1  H1C1 SING N N 20 
ISX C1  H1C2 SING N N 21 
ISX C1A C2A  SING N N 22 
ISX C1A O5A  SING N N 23 
ISX C1A H1A  SING N N 24 
ISX C2A O2A  SING N N 25 
ISX C2A C3A  SING N N 26 
ISX C2A H2A  SING N N 27 
ISX O2A HB   SING N N 28 
ISX C3A O3A  SING N N 29 
ISX C3A C4A  SING N N 30 
ISX C3A H3A  SING N N 31 
ISX O3A HC   SING N N 32 
ISX C4A O4A  SING N N 33 
ISX C4A C5A  SING N N 34 
ISX C4A H4A  SING N N 35 
ISX O4A HD   SING N N 36 
ISX C5A C6A  SING N N 37 
ISX C5A O5A  SING N N 38 
ISX C5A H5A  SING N N 39 
ISX C6  H6C1 SING N N 40 
ISX C6  H6C2 SING N N 41 
ISX C6A O6A  SING N N 42 
ISX C6A H6A1 SING N N 43 
ISX C6A H6A2 SING N N 44 
ISX O6A H6A  SING N N 45 
# 
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 
ISX SMILES           ACDLabs              10.04 O(C1CNCC(CO)C1O)C2OC(C(O)C(O)C2O)CO                                                                                          
ISX InChI            InChI                1.02b InChI=1/C12H23NO8/c14-3-5-1-13-2-6(8(5)16)20-12-11(19)10(18)9(17)7(4-15)21-12/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-/m1/s1 
ISX InChIKey         InChI                1.02b BEXVSXHKIARRKH-FYKVHUBJBV                                                                                                    
ISX SMILES_CANONICAL CACTVS               3.341 OC[C@H]1CNC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O                                                        
ISX SMILES           CACTVS               3.341 OC[CH]1CNC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O                                                                    
ISX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@@H]([C@H]([C@@H](CN1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CO                                                  
ISX SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(CN1)OC2C(C(C(C(O2)CO)O)O)O)O)CO                                                                                      
# 
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 
ISX "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl beta-D-glucopyranoside"                                   
ISX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
