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                    2011-06-04 
_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   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1U25 
_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 30.436 14.390 12.120 -1.074 1.087  0.600  C1   IHS 1  
IHS O1   O1   O 0 1 N N N 29.114 15.074 12.126 -2.120 1.970  0.192  O1   IHS 2  
IHS S1   S1   S 0 1 N N N 28.256 15.599 13.479 -3.331 1.964  1.114  S1   IHS 3  
IHS C2   C2   C 0 1 N N N 31.361 15.052 11.049 0.281  1.710  0.260  C2   IHS 4  
IHS O2   O2   O 0 1 N N N 29.031 15.120 14.695 -2.948 2.737  2.367  O2   IHS 5  
IHS S2   S2   S 0 1 N N N 33.192 16.605 11.907 1.137  3.181  -1.537 S2   IHS 6  
IHS C3   C3   C 0 1 N N N 30.670 15.128 9.614  1.402  0.764  0.697  C3   IHS 7  
IHS O3   O3   O 0 1 N N N 26.866 14.881 13.359 -4.336 2.728  0.462  O3   IHS 8  
IHS S3   S3   S 0 1 N N N 28.614 16.404 8.348  3.761  1.039  1.393  S3   IHS 9  
IHS C4   C4   C 0 1 N N N 30.416 13.753 9.105  1.256  -0.572 -0.035 C4   IHS 10 
IHS O4   O4   O 0 1 N N N 28.170 17.120 13.397 -3.521 0.614  1.518  O4   IHS 11 
IHS S4   S4   S 0 1 N N N 32.434 13.197 7.425  2.808  -2.370 -0.733 S4   IHS 12 
IHS C5   C5   C 0 1 N N N 29.738 12.752 10.052 -0.099 -1.195 0.305  C5   IHS 13 
IHS S5   S5   S 0 1 N N N 27.501 11.855 8.955  -0.996 -3.500 0.407  S5   IHS 14 
IHS C6   C6   C 0 1 N N N 30.231 12.878 11.570 -1.219 -0.249 -0.132 C6   IHS 15 
IHS S6   S6   S 0 1 N N N 32.047 11.270 12.764 -3.579 -0.524 -0.828 S6   IHS 16 
IHS O12  O12  O 0 1 N N N 31.644 16.350 11.435 0.365  1.928  -1.150 O12  IHS 17 
IHS O13  O13  O 0 1 N N N 29.331 15.736 9.644  2.668  1.346  0.380  O13  IHS 18 
IHS O14  O14  O 0 1 N N N 31.628 13.070 8.789  2.303  -1.455 0.373  O14  IHS 19 
IHS O15  O15  O 0 1 N N N 28.325 12.860 9.999  -0.235 -2.442 -0.379 O15  IHS 20 
IHS O16  O16  O 0 1 N N N 31.501 12.149 11.545 -2.485 -0.831 0.185  O16  IHS 21 
IHS O22  O22  O 0 1 N N N 34.156 16.195 10.836 0.793  4.176  -0.582 O22  IHS 22 
IHS O23  O23  O 0 1 N N N 29.496 17.570 7.908  3.147  1.083  2.673  O23  IHS 23 
IHS O24  O24  O 0 1 N N N 32.869 14.633 7.270  3.685  -3.301 -0.115 O24  IHS 24 
IHS O25  O25  O 0 1 N N N 26.270 12.724 8.601  -0.596 -3.358 1.763  O25  IHS 25 
IHS O26  O26  O 0 1 N N N 30.996 10.221 13.114 -4.793 -0.999 -0.263 O26  IHS 26 
IHS O32  O32  O 0 1 N N N 33.475 15.829 13.151 2.615  2.882  -1.333 O32  IHS 27 
IHS O33  O33  O 0 1 N N N 27.268 16.848 8.902  4.189  -0.405 1.171  O33  IHS 28 
IHS O34  O34  O 0 1 N N N 31.422 12.685 6.409  1.666  -2.758 -1.485 O34  IHS 29 
IHS O35  O35  O 0 1 N N N 27.332 10.649 9.915  -2.471 -3.126 0.353  O35  IHS 30 
IHS O36  O36  O 0 1 N N N 33.347 10.751 12.186 -3.385 0.825  -1.232 O36  IHS 31 
IHS O42  O42  O 0 1 N N N 33.182 18.056 12.184 0.951  3.351  -2.936 O42  IHS 32 
IHS O43  O43  O 0 1 N N N 28.475 15.310 7.287  4.876  1.846  1.037  O43  IHS 33 
IHS O44  O44  O 0 1 N N N 33.593 12.224 7.651  3.666  -1.522 -1.661 O44  IHS 34 
IHS O45  O45  O 0 1 N N N 28.252 11.507 7.664  -0.863 -4.713 -0.320 O45  IHS 35 
IHS O46  O46  O 0 1 N N N 32.298 12.254 13.954 -3.310 -1.383 -2.055 O46  IHS 36 
IHS H1   H1   H 0 1 N N N 30.856 14.439 13.135 -1.138 0.920  1.675  H1   IHS 37 
IHS H2   H2   H 0 1 N N N 32.267 14.432 10.978 0.385  2.661  0.782  H2   IHS 38 
IHS HO2  HO2  H 0 1 N N N 29.329 15.870 15.197 -3.653 2.794  3.026  HO2  IHS 39 
IHS H3   H3   H 0 1 N N N 31.360 15.723 8.998  1.338  0.597  1.773  H3   IHS 40 
IHS H4   H4   H 0 1 N N N 29.753 13.990 8.260  1.321  -0.405 -1.110 H4   IHS 41 
IHS H5   H5   H 0 1 N N N 30.042 11.759 9.690  -0.163 -1.361 1.380  H5   IHS 42 
IHS H6   H6   H 0 1 N N N 29.473 12.484 12.263 -1.155 -0.082 -1.208 H6   IHS 43 
IHS HO32 HO32 H 0 0 N N N 34.205 15.241 12.999 3.200  3.620  -1.552 HO32 IHS 44 
IHS HO33 HO33 H 0 0 N N N 26.574 16.356 8.480  4.887  -0.705 1.769  HO33 IHS 45 
IHS HO35 HO35 H 0 0 N N N 27.733 9.879  9.530  -3.049 -3.739 0.826  HO35 IHS 46 
IHS HO44 HO44 H 0 0 N N N 33.473 11.456 7.105  4.041  -2.011 -2.407 HO44 IHS 47 
IHS HO46 HO46 H 0 0 N N N 33.233 12.346 14.097 -3.954 -1.264 -2.767 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 C2  C1   SING N N 1  
IHS C6  C1   SING N N 2  
IHS C1  O1   SING N N 3  
IHS C1  H1   SING N N 4  
IHS O1  S1   SING N N 5  
IHS O3  S1   DOUB N N 6  
IHS O4  S1   DOUB N N 7  
IHS S1  O2   SING N N 8  
IHS C3  C2   SING N N 9  
IHS C2  O12  SING N N 10 
IHS C2  H2   SING N N 11 
IHS O2  HO2  SING N N 12 
IHS O22 S2   DOUB N N 13 
IHS O12 S2   SING N N 14 
IHS S2  O42  DOUB N N 15 
IHS S2  O32  SING N N 16 
IHS C4  C3   SING N N 17 
IHS C3  O13  SING N N 18 
IHS C3  H3   SING N N 19 
IHS O43 S3   DOUB N N 20 
IHS O23 S3   DOUB N N 21 
IHS S3  O33  SING N N 22 
IHS S3  O13  SING N N 23 
IHS O14 C4   SING N N 24 
IHS C4  C5   SING N N 25 
IHS C4  H4   SING N N 26 
IHS O34 S4   DOUB N N 27 
IHS O24 S4   DOUB N N 28 
IHS S4  O44  SING N N 29 
IHS S4  O14  SING N N 30 
IHS O15 C5   SING N N 31 
IHS C5  C6   SING N N 32 
IHS C5  H5   SING N N 33 
IHS O45 S5   DOUB N N 34 
IHS O25 S5   DOUB N N 35 
IHS S5  O35  SING N N 36 
IHS S5  O15  SING N N 37 
IHS O16 C6   SING N N 38 
IHS C6  H6   SING N N 39 
IHS O16 S6   SING N N 40 
IHS O36 S6   DOUB N N 41 
IHS S6  O26  DOUB N N 42 
IHS S6  O46  SING N N 43 
IHS O32 HO32 SING N N 44 
IHS O33 HO33 SING N N 45 
IHS O35 HO35 SING N N 46 
IHS O44 HO44 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              11.02 "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 SMILES_CANONICAL CACTVS               3.352 "O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O" 
IHS SMILES           CACTVS               3.352 "O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O" 
IHS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "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" 1.7.0 "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 InChI            InChI                1.03  
"InChI=1S/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)/t1-,2-,3-,4+,5-,6-" 
IHS InChIKey         InChI                1.03  NBTMNFYXJYCQHQ-GPIVLXJGSA-N 
# 
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              11.02 "(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(hydrogen sulfate)" 
IHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2,3,4,5,6-pentasulfooxycyclohexyl) hydrogen sulfate"                         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IHS "Create component"  2002-05-23 RCSB 
IHS "Modify descriptor" 2011-06-04 RCSB 
# 
