data_ITS
# 
_chem_comp.id                                    ITS 
_chem_comp.name                                  "INOSITOL 1,3,4,5-TETRAKISPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H16 O18 P4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      4IP 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        500.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ITS 
_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        1FAO 
_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 
ITS C1  C1  C 0 1 N N N 25.928 6.544 8.243  -0.199 -0.438 1.889  C1  ITS 1  
ITS O1  O1  O 0 1 N N N 26.763 7.603 7.754  -0.312 -1.265 3.049  O1  ITS 2  
ITS C2  C2  C 0 1 N N S 24.941 7.092 9.260  -1.377 -0.710 0.952  C2  ITS 3  
ITS O2  O2  O 0 1 N N N 25.641 7.655 10.360 -1.366 -2.084 0.560  O2  ITS 4  
ITS C3  C3  C 0 1 N N S 24.045 5.975 9.751  -1.256 0.174  -0.289 C3  ITS 5  
ITS O3  O3  O 0 1 N N N 23.066 6.501 10.658 -2.357 -0.079 -1.165 O3  ITS 6  
ITS C4  C4  C 0 1 N N N 24.845 4.864 10.426 0.054  -0.138 -1.013 C4  ITS 7  
ITS O4  O4  O 0 1 N N N 23.978 3.767 10.762 0.065  -1.512 -1.405 O4  ITS 8  
ITS C5  C5  C 0 1 N N R 26.002 4.349 9.572  1.232  0.133  -0.076 C5  ITS 9  
ITS O5  O5  O 0 1 N N N 26.883 3.566 10.391 2.456  -0.159 -0.752 O5  ITS 10 
ITS C6  C6  C 0 1 N N S 26.796 5.444 8.848  1.111  -0.752 1.165  C6  ITS 11 
ITS O6  O6  O 0 1 N N N 27.583 4.855 7.821  2.211  -0.497 2.041  O6  ITS 12 
ITS P1  P1  P 0 1 N N N 26.381 8.417 6.398  -0.405 -0.278 4.317  P1  ITS 13 
ITS OP1 OP1 O 0 1 N N N 27.189 9.701 6.481  -1.591 0.595  4.177  OP1 ITS 14 
ITS OP2 OP2 O 0 1 N N N 24.878 8.628 6.455  -0.535 -1.148 5.666  OP2 ITS 15 
ITS OP3 OP3 O 0 1 N N N 26.804 7.535 5.242  0.923  0.628  4.389  OP3 ITS 16 
ITS P3  P3  P 0 1 N N N 21.483 6.359 10.330 -3.147 1.312  -1.335 P3  ITS 17 
ITS O10 O10 O 0 1 N N N 20.763 7.013 11.496 -2.239 2.328  -1.914 O10 ITS 18 
ITS O11 O11 O 0 1 N N N 21.252 7.041 8.993  -4.406 1.098  -2.315 O11 ITS 19 
ITS O12 O12 O 0 1 N N N 21.228 4.856 10.269 -3.666 1.815  0.103  O12 ITS 20 
ITS P4  P4  P 0 1 N N N 23.502 3.496 12.294 0.202  -1.538 -3.009 P4  ITS 21 
ITS OP4 OP4 O 0 1 N N N 24.233 4.492 13.177 0.221  -3.064 -3.522 OP4 ITS 22 
ITS OP5 OP5 O 0 1 N N N 22.004 3.718 12.281 -1.048 -0.766 -3.667 OP5 ITS 23 
ITS OP6 OP6 O 0 1 N N N 23.873 2.054 12.608 1.460  -0.868 -3.407 OP6 ITS 24 
ITS P5  P5  P 0 1 N N N 27.643 2.253 9.803  3.309  1.205  -0.782 P5  ITS 25 
ITS OP7 OP7 O 0 1 N N N 28.064 1.483 11.042 4.710  0.947  -1.534 OP7 ITS 26 
ITS OP8 OP8 O 0 1 N N N 26.609 1.520 8.961  2.480  2.340  -1.567 OP8 ITS 27 
ITS OP9 OP9 O 0 1 N N N 28.809 2.797 8.993  3.569  1.655  0.603  OP9 ITS 28 
ITS H1  H1  H 0 1 N N N 25.345 6.104 7.400  -0.207 0.609  2.188  H1  ITS 29 
ITS H2  H2  H 0 1 N N N 24.321 7.882 8.776  -2.311 -0.487 1.467  H2  ITS 30 
ITS HO  HO  H 0 1 N N N 25.023 7.997 10.995 -1.445 -2.607 1.370  HO  ITS 31 
ITS H3  H3  H 0 1 N N N 23.533 5.530 8.865  -1.264 1.223  0.009  H3  ITS 32 
ITS H4  H4  H 0 1 N N N 25.288 5.310 11.346 0.140  0.492  -1.898 H4  ITS 33 
ITS H5  H5  H 0 1 N N N 25.543 3.729 8.765  1.224  1.181  0.222  H5  ITS 34 
ITS H6  H6  H 0 1 N N N 27.433 5.931 9.622  1.119  -1.800 0.866  H6  ITS 35 
ITS HO6 HO6 H 0 1 N N N 28.123 4.170 8.197  2.097  -1.074 2.808  HO6 ITS 36 
ITS HO2 HO2 H 0 1 N N N 24.655 9.103 5.663  -0.587 -0.520 6.399  HO2 ITS 37 
ITS HO3 HO3 H 0 1 N N N 26.581 8.010 4.450  1.671  0.022  4.480  HO3 ITS 38 
ITS HOB HOB H 0 1 N N N 20.325 6.957 8.801  -4.851 1.953  -2.390 HOB ITS 39 
ITS HOC HOC H 0 1 N N N 20.301 4.772 10.077 -4.253 1.126  0.444  HOC ITS 40 
ITS HO4 HO4 H 0 1 N N N 23.955 4.333 14.071 0.304  -3.034 -4.485 HO4 ITS 41 
ITS HO5 HO5 H 0 1 N N N 21.726 3.559 13.175 -1.845 -1.233 -3.383 HO5 ITS 42 
ITS HO7 HO7 H 0 1 N N N 28.507 0.716 10.698 5.188  1.787  -1.529 HO7 ITS 43 
ITS HO8 HO8 H 0 1 N N N 27.052 0.753 8.617  2.332  2.008  -2.463 HO8 ITS 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 
ITS C1  O1  SING N N 1  
ITS C1  C2  SING N N 2  
ITS C1  C6  SING N N 3  
ITS C1  H1  SING N N 4  
ITS O1  P1  SING N N 5  
ITS C2  O2  SING N N 6  
ITS C2  C3  SING N N 7  
ITS C2  H2  SING N N 8  
ITS O2  HO  SING N N 9  
ITS C3  O3  SING N N 10 
ITS C3  C4  SING N N 11 
ITS C3  H3  SING N N 12 
ITS O3  P3  SING N N 13 
ITS C4  O4  SING N N 14 
ITS C4  C5  SING N N 15 
ITS C4  H4  SING N N 16 
ITS O4  P4  SING N N 17 
ITS C5  O5  SING N N 18 
ITS C5  C6  SING N N 19 
ITS C5  H5  SING N N 20 
ITS O5  P5  SING N N 21 
ITS C6  O6  SING N N 22 
ITS C6  H6  SING N N 23 
ITS O6  HO6 SING N N 24 
ITS P1  OP1 DOUB N N 25 
ITS P1  OP2 SING N N 26 
ITS P1  OP3 SING N N 27 
ITS OP2 HO2 SING N N 28 
ITS OP3 HO3 SING N N 29 
ITS P3  O10 DOUB N N 30 
ITS P3  O11 SING N N 31 
ITS P3  O12 SING N N 32 
ITS O11 HOB SING N N 33 
ITS O12 HOC SING N N 34 
ITS P4  OP4 SING N N 35 
ITS P4  OP5 SING N N 36 
ITS P4  OP6 DOUB N N 37 
ITS OP4 HO4 SING N N 38 
ITS OP5 HO5 SING N N 39 
ITS P5  OP7 SING N N 40 
ITS P5  OP8 SING N N 41 
ITS P5  OP9 DOUB N N 42 
ITS OP7 HO7 SING N N 43 
ITS OP8 HO8 SING N N 44 
# 
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 
ITS SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O 
ITS InChI            InChI                1.02b 
InChI=1/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1/f/h9-10,12-13,15-16,18-19H 
ITS InChIKey         InChI                1.02b CIPFCGZLFXVXBG-TYXIIKRODG 
ITS SMILES_CANONICAL CACTVS               3.341 O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O 
ITS SMILES           CACTVS               3.341 O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O 
ITS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C@@H]1(C([C@@H]([C@H](C([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O 
ITS SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=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 
ITS "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3S,4S,5S,6S)-4,6-dihydroxycyclohexane-1,2,3,5-tetrayl tetrakis[dihydrogen (phosphate)]" 
ITS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxy-cyclohexyl] dihydrogen phosphate"           
# 
