data_IHS
# 
_chem_comp.id                                    IHS 
_chem_comp.name                                  D-MYO-INOSITOL-HEXASULPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H12 O24 S6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-23 
_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                        660.535 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1LR8 
_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 
IHS C1   C1   C 0 1 N N N 60.663 16.112 21.770 0.755  -0.322 2.731  C1   IHS 1  
IHS O1   O1   O 0 1 N N N 61.716 15.169 21.954 1.264  0.929  2.264  O1   IHS 2  
IHS S1   S1   S 0 1 N N N 61.321 13.503 21.543 2.610  1.555  2.942  S1   IHS 3  
IHS O4   O4   O 0 1 N N N 61.528 12.569 22.602 2.735  3.030  2.256  O4   IHS 4  
IHS O3   O3   O 0 1 N N N 59.871 13.542 21.306 2.334  1.750  4.353  O3   IHS 5  
IHS O2   O2   O 0 1 N N N 62.091 13.047 20.354 3.758  0.771  2.526  O2   IHS 6  
IHS C2   C2   C 0 1 N N N ?      ?      ?      1.838  -1.384 2.520  C2   IHS 7  
IHS O12  2O1  O 0 1 N N N ?      ?      ?      1.438  -2.578 3.187  O12  IHS 8  
IHS S2   S2   S 0 1 N N N ?      ?      ?      1.136  -2.540 4.788  S2   IHS 9  
IHS O32  2O3  O 0 1 N N N ?      ?      ?      2.357  -2.114 5.447  O32  IHS 10 
IHS O22  2O2  O 0 1 N N N ?      ?      ?      -0.105 -1.825 5.021  O22  IHS 11 
IHS O42  2O4  O 0 1 N N N ?      ?      ?      0.892  -4.107 5.171  O42  IHS 12 
IHS C3   C3   C 0 1 N N N ?      ?      ?      2.070  -1.647 1.021  C3   IHS 13 
IHS O13  3O1  O 0 1 N N N ?      ?      ?      3.027  -2.687 0.844  O13  IHS 14 
IHS S3   S3   S 0 1 N N N ?      ?      ?      4.534  -2.506 1.442  S3   IHS 15 
IHS O33  3O3  O 0 1 N N N ?      ?      ?      5.113  -1.334 0.810  O33  IHS 16 
IHS O23  3O2  O 0 1 N N N ?      ?      ?      4.485  -2.603 2.889  O23  IHS 17 
IHS O43  3O4  O 0 1 N N N ?      ?      ?      5.331  -3.813 0.877  O43  IHS 18 
IHS C4   C4   C 0 1 N N N ?      ?      ?      0.782  -2.007 0.270  C4   IHS 19 
IHS O14  4O1  O 0 1 N N N ?      ?      ?      0.298  -3.285 0.689  O14  IHS 20 
IHS S4   S4   S 0 1 N N N ?      ?      ?      1.237  -4.603 0.493  S4   IHS 21 
IHS O34  4O3  O 0 1 N N N ?      ?      ?      1.505  -4.732 -0.927 O34  IHS 22 
IHS O24  4O2  O 0 1 N N N ?      ?      ?      2.335  -4.549 1.440  O24  IHS 23 
IHS O44  4O4  O 0 1 N N N ?      ?      ?      0.263  -5.838 0.924  O44  IHS 24 
IHS C5   C5   C 0 1 N N N ?      ?      ?      -0.294 -0.935 0.493  C5   IHS 25 
IHS O15  5O1  O 0 1 N N N ?      ?      ?      -1.516 -1.352 -0.114 O15  IHS 26 
IHS S5   S5   S 0 1 N N N ?      ?      ?      -1.560 -1.635 -1.719 S5   IHS 27 
IHS O35  5O3  O 0 1 N N N ?      ?      ?      -1.195 -0.398 -2.384 O35  IHS 28 
IHS O25  5O2  O 0 1 N N N ?      ?      ?      -0.835 -2.859 -2.006 O25  IHS 29 
IHS O45  5O4  O 0 1 N N N ?      ?      ?      -3.141 -1.906 -2.019 O45  IHS 30 
IHS C6   C6   C 0 1 N N N ?      ?      ?      -0.544 -0.670 1.983  C6   IHS 31 
IHS O16  6O1  O 0 1 N N N ?      ?      ?      -1.465 0.413  2.107  O16  IHS 32 
IHS S6   S6   S 0 1 N N N ?      ?      ?      -1.963 0.877  3.588  S6   IHS 33 
IHS O36  6O3  O 0 1 N N N ?      ?      ?      -2.617 -0.266 4.199  O36  IHS 34 
IHS O26  6O2  O 0 1 N N N ?      ?      ?      -0.870 1.542  4.272  O26  IHS 35 
IHS O46  6O4  O 0 1 N N N ?      ?      ?      -3.113 1.992  3.277  O46  IHS 36 
IHS HC1  HC1  H 0 1 N N N 61.381 16.869 22.118 0.532  -0.200 3.797  HC1  IHS 37 
IHS HO4  HO4  H 0 1 N N N 61.574 11.690 22.245 2.708  3.047  1.271  HO4  IHS 38 
IHS HC2  HC2  H 0 1 N N N ?      ?      ?      2.784  -1.067 2.974  HC2  IHS 39 
IHS HO42 2HO4 H 0 0 N N N ?      ?      ?      0.223  -4.581 4.625  HO42 IHS 40 
IHS HC3  HC3  H 0 1 N N N ?      ?      ?      2.497  -0.745 0.566  HC3  IHS 41 
IHS HO43 3HO4 H 0 0 N N N ?      ?      ?      4.905  -4.683 1.056  HO43 IHS 42 
IHS HC4  HC4  H 0 1 N N N ?      ?      ?      0.988  -2.114 -0.801 HC4  IHS 43 
IHS HO44 4HO4 H 0 0 N N N ?      ?      ?      -0.169 -5.754 1.805  HO44 IHS 44 
IHS HC5  HC5  H 0 1 N N N ?      ?      ?      -0.001 -0.004 -0.006 HC5  IHS 45 
IHS HO45 5HO4 H 0 0 N N N ?      ?      ?      -3.571 -2.592 -1.456 HO45 IHS 46 
IHS HC6  HC6  H 0 1 N N N ?      ?      ?      -1.024 -1.542 2.442  HC6  IHS 47 
IHS HO46 6HO4 H 0 0 N N N ?      ?      ?      -2.846 2.723  2.672  HO46 IHS 48 
# 
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 
IHS C1  O1   SING N N 1  
IHS C1  C2   SING N N 2  
IHS C1  C6   SING N N 3  
IHS C1  HC1  SING N N 4  
IHS O1  S1   SING N N 5  
IHS S1  O4   SING N N 6  
IHS S1  O3   DOUB N N 7  
IHS S1  O2   DOUB N N 8  
IHS O4  HO4  SING N N 9  
IHS C2  O12  SING N N 10 
IHS C2  C3   SING N N 11 
IHS C2  HC2  SING N N 12 
IHS O12 S2   SING N N 13 
IHS S2  O32  DOUB N N 14 
IHS S2  O22  DOUB N N 15 
IHS S2  O42  SING N N 16 
IHS O42 HO42 SING N N 17 
IHS C3  O13  SING N N 18 
IHS C3  C4   SING N N 19 
IHS C3  HC3  SING N N 20 
IHS O13 S3   SING N N 21 
IHS S3  O33  DOUB N N 22 
IHS S3  O23  DOUB N N 23 
IHS S3  O43  SING N N 24 
IHS O43 HO43 SING N N 25 
IHS C4  O14  SING N N 26 
IHS C4  C5   SING N N 27 
IHS C4  HC4  SING N N 28 
IHS O14 S4   SING N N 29 
IHS S4  O34  DOUB N N 30 
IHS S4  O24  DOUB N N 31 
IHS S4  O44  SING N N 32 
IHS O44 HO44 SING N N 33 
IHS C5  O15  SING N N 34 
IHS C5  C6   SING N N 35 
IHS C5  HC5  SING N N 36 
IHS O15 S5   SING N N 37 
IHS S5  O35  DOUB N N 38 
IHS S5  O25  DOUB N N 39 
IHS S5  O45  SING N N 40 
IHS O45 HO45 SING N N 41 
IHS C6  O16  SING N N 42 
IHS C6  HC6  SING N N 43 
IHS O16 S6   SING N N 44 
IHS S6  O36  DOUB N N 45 
IHS S6  O26  DOUB N N 46 
IHS S6  O46  SING N N 47 
IHS O46 HO46 SING N N 48 
# 
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 
IHS SMILES           ACDLabs              10.04 O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O 
IHS InChI            InChI                1.02b 
InChI=1/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/f/h7,10,13,16,19,22H 
IHS InChIKey         InChI                1.02b NBTMNFYXJYCQHQ-BHKRPHDACR 
IHS SMILES_CANONICAL CACTVS               3.341 O[S](=O)(=O)OC1C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C1O[S](O)(=O)=O 
IHS SMILES           CACTVS               3.341 O[S](=O)(=O)OC1C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C(O[S](O)(=O)=O)C1O[S](O)(=O)=O 
IHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O 
IHS SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=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 
IHS "SYSTEMATIC NAME" ACDLabs              10.04 "cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)" 
IHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate"     
# 
