data_IDC
# 
_chem_comp.id                                    IDC 
_chem_comp.name                                  5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "IMIDAZOLE-DERIVED CELLOBIOSE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-03 
_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                        362.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDC 
_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        8A3H 
_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 
IDC C1A  C1A  C 0 1 N N R 60.721 46.841 36.907 -0.465 0.342  -1.345 C1A  IDC 1  
IDC C2A  C2A  C 0 1 N N R 61.052 48.256 36.513 -1.218 0.930  -2.542 C2A  IDC 2  
IDC C3A  C3A  C 0 1 N N S 60.462 49.215 37.534 -1.076 -0.019 -3.736 C3A  IDC 3  
IDC C4A  C4A  C 0 1 N N S 58.958 48.989 37.638 0.413  -0.290 -3.972 C4A  IDC 4  
IDC C5A  C5A  C 0 1 N N R 58.726 47.506 38.005 1.042  -0.787 -2.668 C5A  IDC 5  
IDC C6A  C6A  C 0 1 N N N 57.296 47.088 38.084 2.522  -1.094 -2.902 C6A  IDC 6  
IDC O2A  O2A  O 0 1 N N N 62.495 48.360 36.468 -2.599 1.081  -2.210 O2A  IDC 7  
IDC O3A  O3A  O 0 1 N N N 60.697 50.580 37.137 -1.646 0.584  -4.899 O3A  IDC 8  
IDC O4A  O4A  O 0 1 N N N 58.412 49.829 38.667 0.564  -1.286 -4.985 O4A  IDC 9  
IDC O5A  O5A  O 0 1 N N N 59.305 46.687 36.951 0.919  0.215  -1.661 O5A  IDC 10 
IDC O6A  O6A  O 0 1 N N N 56.654 47.265 36.814 3.109  -1.561 -1.685 O6A  IDC 11 
IDC C1B  C1B  C 0 1 Y N N 61.624 41.913 36.428 0.592  -0.185 3.514  C1B  IDC 12 
IDC C2B  C2B  C 0 1 N N S 60.548 42.312 35.453 1.659  0.471  2.670  C2B  IDC 13 
IDC C3B  C3B  C 0 1 N N R 60.687 43.783 35.039 0.966  1.328  1.603  C3B  IDC 14 
IDC C4B  C4B  C 0 1 N N R 61.199 44.590 36.252 -0.122 0.497  0.917  C4B  IDC 15 
IDC C5B  C5B  C 0 1 N N R 62.623 44.186 36.581 -1.268 0.243  1.902  C5B  IDC 16 
IDC C6B  C6B  C 0 1 N N N 63.262 44.963 37.759 -2.238 -0.781 1.310  C6B  IDC 17 
IDC O2B  O2B  O 0 1 N N N 60.497 41.431 34.325 2.483  1.299  3.492  O2B  IDC 18 
IDC O3B  O3B  O 0 1 N N N 59.432 44.203 34.600 1.926  1.751  0.632  O3B  IDC 19 
IDC O4B  O4B  O 0 1 N N N 61.181 45.991 35.883 -0.618 1.207  -0.218 O4B  IDC 20 
IDC N1B  N1B  N 0 1 Y N N 62.555 42.754 36.935 -0.709 -0.275 3.153  N1B  IDC 21 
IDC O6B  O6B  O 0 1 N N N 62.441 44.828 38.946 -3.297 -1.025 2.238  O6B  IDC 22 
IDC N2B  N2B  N 0 1 Y N N 61.779 40.716 36.989 0.740  -0.748 4.677  N2B  IDC 23 
IDC C7B  C7B  C 0 1 Y N N 62.854 40.764 37.869 -0.447 -1.212 5.098  C7B  IDC 24 
IDC C8B  C8B  C 0 1 Y N N 63.315 42.040 37.841 -1.367 -0.923 4.155  C8B  IDC 25 
IDC HC1A HC1A H 0 0 N N N 61.182 46.605 37.894 -0.875 -0.639 -1.107 HC1A IDC 26 
IDC HC2A HC2A H 0 0 N N N 60.623 48.517 35.517 -0.795 1.902  -2.796 HC2A IDC 27 
IDC HC3A HC3A H 0 0 N N N 60.949 49.026 38.518 -1.590 -0.956 -3.522 HC3A IDC 28 
IDC HC4A HC4A H 0 0 N N N 58.460 49.236 36.671 0.906  0.629  -4.288 HC4A IDC 29 
IDC HC5A HC5A H 0 0 N N N 59.181 47.376 39.014 0.531  -1.693 -2.341 HC5A IDC 30 
IDC HCA1 1HCA H 0 0 N N N 57.188 46.044 38.462 3.034  -0.189 -3.228 HCA1 IDC 31 
IDC HCA2 2HCA H 0 0 N N N 56.752 47.617 38.901 2.617  -1.862 -3.669 HCA2 IDC 32 
IDC HO2A HO2A H 0 0 N N N 62.703 49.252 36.219 -2.641 1.680  -1.451 HO2A IDC 33 
IDC HO3A HO3A H 0 0 N N N 60.328 51.179 37.775 -2.579 0.748  -4.701 HO3A IDC 34 
IDC HO4A HO4A H 0 0 N N N 57.474 49.688 38.731 0.148  -0.936 -5.785 HO4A IDC 35 
IDC HO6A HO6A H 0 0 N N N 55.743 46.998 36.864 4.040  -1.743 -1.876 HO6A IDC 36 
IDC HC2B HC2B H 0 0 N N N 59.567 42.212 35.975 2.269  -0.293 2.189  HC2B IDC 37 
IDC HC3B HC3B H 0 0 N N N 61.421 43.933 34.213 0.515  2.201  2.074  HC3B IDC 38 
IDC HC4B HC4B H 0 0 N N N 60.555 44.397 37.142 0.297  -0.455 0.595  HC4B IDC 39 
IDC HC5B HC5B H 0 0 N N N 63.267 44.413 35.699 -1.796 1.176  2.097  HC5B IDC 40 
IDC HCB1 1HCB H 0 0 N N N 64.316 44.650 37.942 -2.653 -0.393 0.380  HCB1 IDC 41 
IDC HCB2 2HCB H 0 0 N N N 63.451 46.031 37.501 -1.707 -1.712 1.112  HCB2 IDC 42 
IDC HO2B HO2B H 0 0 N N N 59.818 41.682 33.709 2.897  0.719  4.147  HO2B IDC 43 
IDC HO3B HO3B H 0 0 N N N 59.518 45.113 34.343 2.591  2.269  1.105  HO3B IDC 44 
IDC HO6B HO6B H 0 0 N N N 62.832 45.304 39.668 -3.885 -1.674 1.828  HO6B IDC 45 
IDC HC7B HC7B H 0 0 N N N 63.265 39.941 38.477 -0.633 -1.726 6.030  HC7B IDC 46 
IDC HC8B HC8B H 0 0 N N N 64.153 42.426 38.444 -2.420 -1.161 4.188  HC8B IDC 47 
# 
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 
IDC C1A C2A  SING N N 1  
IDC C1A O5A  SING N N 2  
IDC C1A O4B  SING N N 3  
IDC C1A HC1A SING N N 4  
IDC C2A C3A  SING N N 5  
IDC C2A O2A  SING N N 6  
IDC C2A HC2A SING N N 7  
IDC C3A C4A  SING N N 8  
IDC C3A O3A  SING N N 9  
IDC C3A HC3A SING N N 10 
IDC C4A C5A  SING N N 11 
IDC C4A O4A  SING N N 12 
IDC C4A HC4A SING N N 13 
IDC C5A C6A  SING N N 14 
IDC C5A O5A  SING N N 15 
IDC C5A HC5A SING N N 16 
IDC C6A O6A  SING N N 17 
IDC C6A HCA1 SING N N 18 
IDC C6A HCA2 SING N N 19 
IDC O2A HO2A SING N N 20 
IDC O3A HO3A SING N N 21 
IDC O4A HO4A SING N N 22 
IDC O6A HO6A SING N N 23 
IDC C1B C2B  SING N N 24 
IDC C1B N1B  SING Y N 25 
IDC C1B N2B  DOUB Y N 26 
IDC C2B C3B  SING N N 27 
IDC C2B O2B  SING N N 28 
IDC C2B HC2B SING N N 29 
IDC C3B C4B  SING N N 30 
IDC C3B O3B  SING N N 31 
IDC C3B HC3B SING N N 32 
IDC C4B C5B  SING N N 33 
IDC C4B O4B  SING N N 34 
IDC C4B HC4B SING N N 35 
IDC C5B C6B  SING N N 36 
IDC C5B N1B  SING N N 37 
IDC C5B HC5B SING N N 38 
IDC C6B O6B  SING N N 39 
IDC C6B HCB1 SING N N 40 
IDC C6B HCB2 SING N N 41 
IDC O2B HO2B SING N N 42 
IDC O3B HO3B SING N N 43 
IDC N1B C8B  SING Y N 44 
IDC O6B HO6B SING N N 45 
IDC N2B C7B  SING Y N 46 
IDC C7B C8B  DOUB Y N 47 
IDC C7B HC7B SING N N 48 
IDC C8B HC8B 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 
IDC SMILES           ACDLabs              10.04 O(C2C(O)C(O)c1nccn1C2CO)C3OC(C(O)C(O)C3O)CO                                                                                                                   
IDC InChI            InChI                1.02b InChI=1/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1 
IDC InChIKey         InChI                1.02b CSXOUJBOYXGFCL-OFKZETBZBN                                                                                                                                     
IDC SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O                                                                            
IDC SMILES           CACTVS               3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH](O)[CH]1O                                                                                          
IDC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O                                                                       
IDC SMILES           "OpenEye OEToolkits" 1.5.0 c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)CO)O)O)O)O)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 
IDC "SYSTEMATIC NAME" ACDLabs              10.04 "(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside"                                     
IDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[2,1-f]pyridin-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
