data_I3S
# 
_chem_comp.id                                    I3S 
_chem_comp.name                                  (1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H15 O15 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-21 
_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                        420.096 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I3S 
_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        1Z2P 
_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 
I3S O11 O11 O 0 1 N N N 25.702 -9.243  13.720 2.938  -3.510 0.318  O11 I3S 1  
I3S P3  P3  P 0 1 N N N 25.071 -10.165 12.545 1.764  -2.604 -0.308 P3  I3S 2  
I3S O12 O12 O 0 1 N N N 23.717 -10.797 13.172 0.468  -3.519 -0.584 O12 I3S 3  
I3S O10 O10 O 0 1 N N N 26.029 -11.200 12.090 2.227  -2.008 -1.582 O10 I3S 4  
I3S O3  O3  O 0 1 N N N 24.662 -9.176  11.343 1.381  -1.430 0.726  O3  I3S 5  
I3S C3  C3  C 0 1 N N S 23.636 -8.204  11.525 0.425  -0.596 0.069  C3  I3S 6  
I3S C2  C2  C 0 1 N N S 24.263 -6.814  11.759 -0.876 -0.580 0.874  C2  I3S 7  
I3S O2  O2  O 0 1 N N N 25.201 -6.513  10.715 -0.619 -0.070 2.184  O2  I3S 8  
I3S C1  C1  C 0 1 N N S 23.181 -5.716  11.848 -1.899 0.314  0.170  C1  I3S 9  
I3S O1  O1  O 0 1 N N N 23.783 -4.422  11.800 -3.115 0.329  0.922  O1  I3S 10 
I3S P1  P1  P 0 1 N N N 23.389 -3.260  12.868 -4.267 -0.244 -0.045 P1  I3S 11 
I3S OP2 OP2 O 0 1 N N N 22.970 -4.009  14.239 -3.867 -1.574 -0.556 OP2 I3S 12 
I3S OP3 OP3 O 0 1 N N N 22.035 -2.559  12.329 -5.643 -0.378 0.780  OP3 I3S 13 
I3S OP1 OP1 O 0 1 N N N 24.513 -2.316  13.069 -4.480 0.765  -1.282 OP1 I3S 14 
I3S C6  C6  C 0 1 N N R 22.154 -5.798  10.710 -1.347 1.737  0.064  C6  I3S 15 
I3S O6  O6  O 0 1 N N N 21.096 -4.898  11.002 -2.303 2.571  -0.593 O6  I3S 16 
I3S C5  C5  C 0 1 N N R 21.576 -7.201  10.547 -0.046 1.720  -0.741 C5  I3S 17 
I3S O5  O5  O 0 1 N N N 20.659 -7.230  9.454  0.470  3.049  -0.840 O5  I3S 18 
I3S C4  C4  C 0 1 N N S 22.706 -8.195  10.303 0.978  0.827  -0.037 C4  I3S 19 
I3S O4  O4  O 0 1 N N N 22.152 -9.488  10.070 2.193  0.812  -0.789 O4  I3S 20 
I3S P4  P4  P 0 1 N N N 22.307 -10.186 8.614  3.345  1.384  0.178  P4  I3S 21 
I3S OP5 OP5 O 0 1 N N N 21.787 -11.678 8.890  4.771  1.273  -0.562 OP5 I3S 22 
I3S OP6 OP6 O 0 1 N N N 21.220 -9.525  7.622  3.039  2.927  0.524  OP6 I3S 23 
I3S OP4 OP4 O 0 1 N N N 23.687 -10.130 8.069  3.377  0.595  1.430  OP4 I3S 24 
I3S H11 H11 H 0 1 N N N 26.495 -8.872  13.352 3.136  -4.198 -0.331 H11 I3S 25 
I3S H12 H12 H 0 1 N N N 23.347 -11.337 12.483 0.200  -3.887 0.269  H12 I3S 26 
I3S H3  H3  H 0 1 N N N 23.029 -8.465  12.423 0.230  -0.985 -0.931 H3  I3S 27 
I3S H2  H2  H 0 1 N N N 24.802 -6.837  12.734 -1.269 -1.593 0.949  H2  I3S 28 
I3S HO2 HO2 H 0 1 N N N 25.587 -5.657  10.859 -1.463 -0.076 2.656  HO2 I3S 29 
I3S H1  H1  H 0 1 N N N 22.653 -5.880  12.816 -2.095 -0.075 -0.829 H1  I3S 30 
I3S HP3 HP3 H 0 1 N N N 21.804 -1.880  12.952 -6.305 -0.723 0.166  HP3 I3S 31 
I3S HP1 HP1 H 0 1 N N N 24.282 -1.637  13.692 -4.739 1.617  -0.906 HP1 I3S 32 
I3S H6  H6  H 0 1 N N N 22.670 -5.535  9.757  -1.151 2.126  1.063  H6  I3S 33 
I3S HO6 HO6 H 0 1 N N N 20.460 -4.948  10.297 -1.917 3.456  -0.639 HO6 I3S 34 
I3S H5  H5  H 0 1 N N N 21.032 -7.482  11.479 -0.242 1.331  -1.740 H5  I3S 35 
I3S HO5 HO5 H 0 1 N N N 20.299 -8.103  9.352  -0.205 3.578  -1.288 HO5 I3S 36 
I3S H4  H4  H 0 1 N N N 23.299 -7.899  9.406  1.173  1.216  0.962  H4  I3S 37 
I3S HP5 HP5 H 0 1 N N N 21.877 -12.086 8.037  5.432  1.626  0.050  HP5 I3S 38 
I3S HP6 HP6 H 0 1 N N N 21.310 -9.933  6.769  3.027  3.404  -0.317 HP6 I3S 39 
# 
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 
I3S O11 P3  SING N N 1  
I3S O11 H11 SING N N 2  
I3S P3  O12 SING N N 3  
I3S P3  O10 DOUB N N 4  
I3S P3  O3  SING N N 5  
I3S O12 H12 SING N N 6  
I3S O3  C3  SING N N 7  
I3S C3  C2  SING N N 8  
I3S C3  C4  SING N N 9  
I3S C3  H3  SING N N 10 
I3S C2  O2  SING N N 11 
I3S C2  C1  SING N N 12 
I3S C2  H2  SING N N 13 
I3S O2  HO2 SING N N 14 
I3S C1  O1  SING N N 15 
I3S C1  C6  SING N N 16 
I3S C1  H1  SING N N 17 
I3S O1  P1  SING N N 18 
I3S P1  OP2 DOUB N N 19 
I3S P1  OP3 SING N N 20 
I3S P1  OP1 SING N N 21 
I3S OP3 HP3 SING N N 22 
I3S OP1 HP1 SING N N 23 
I3S C6  O6  SING N N 24 
I3S C6  C5  SING N N 25 
I3S C6  H6  SING N N 26 
I3S O6  HO6 SING N N 27 
I3S C5  O5  SING N N 28 
I3S C5  C4  SING N N 29 
I3S C5  H5  SING N N 30 
I3S O5  HO5 SING N N 31 
I3S C4  O4  SING N N 32 
I3S C4  H4  SING N N 33 
I3S O4  P4  SING N N 34 
I3S P4  OP5 SING N N 35 
I3S P4  OP6 SING N N 36 
I3S P4  OP4 DOUB N N 37 
I3S OP5 HP5 SING N N 38 
I3S OP6 HP6 SING N N 39 
# 
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 
I3S SMILES           ACDLabs              10.04 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O                                                                                                                                 
I3S InChI            InChI                1.02b InChI=1/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1/f/h10-11,13-14,16-17H 
I3S InChIKey         InChI                1.02b MMWCIQZXVOZEGG-SGSZINLADJ                                                                                                                                                         
I3S SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O[P](O)(O)=O                                                                                               
I3S SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O                                                                                                         
I3S SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O                                                                                                      
I3S SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=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 
I3S "SYSTEMATIC NAME" ACDLabs              10.04 "(1S,2S,3S,4S,5R,6R)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]"  
I3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,2S,3S,4R,5R,6S)-2,4,5-trihydroxy-3,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate" 
# 
