data_IHP
# 
_chem_comp.id                                    IHP 
_chem_comp.name                                  "INOSITOL HEXAKISPHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H18 O24 P6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "MYO-INOSITOL HEXAKISPHOSPHATE" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        660.035 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IHP 
_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        1THB 
_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 
IHP C1  C1  C 0 1 N N N -14.044 4.394  20.314 1.028  -0.224 -1.011 C1  IHP 1  
IHP C2  C2  C 0 1 N N N -14.967 5.590  20.513 1.403  -0.728 0.383  C2  IHP 2  
IHP C3  C3  C 0 1 N N N -15.159 6.465  19.290 0.382  -0.218 1.402  C3  IHP 3  
IHP C4  C4  C 0 1 N N N -13.842 6.995  18.822 -1.009 -0.734 1.030  C4  IHP 4  
IHP C5  C5  C 0 1 N N N -12.681 5.977  18.711 -1.384 -0.229 -0.364 C5  IHP 5  
IHP C6  C6  C 0 1 N N N -12.633 4.936  19.871 -0.363 -0.739 -1.382 C6  IHP 6  
IHP O11 O11 O 0 1 N N N -14.552 3.461  19.346 1.024  1.204  -1.015 O11 IHP 7  
IHP P1  P1  P 0 1 N N N -14.528 1.867  19.611 2.112  1.670  -2.107 P1  IHP 8  
IHP O21 O21 O 0 1 N N N -15.859 1.310  19.182 3.444  1.150  -1.728 O21 IHP 9  
IHP O31 O31 O 0 1 N N N -13.366 1.403  18.737 2.160  3.278  -2.165 O31 IHP 10 
IHP O41 O41 O 0 1 N N N -14.256 1.652  21.063 1.702  1.093  -3.553 O41 IHP 11 
IHP O12 O12 O 0 1 N N N -16.199 5.172  21.031 2.703  -0.247 0.729  O12 IHP 12 
IHP P2  P2  P 0 1 N N N -16.457 5.434  22.622 3.628  -1.541 0.979  P2  IHP 13 
IHP O22 O22 O 0 1 N N N -16.191 6.900  22.922 3.681  -2.355 -0.255 O22 IHP 14 
IHP O32 O32 O 0 1 N N N -15.522 4.531  23.419 5.115  -1.070 1.376  O32 IHP 15 
IHP O42 O42 O 0 1 N N N -17.893 5.055  22.770 3.006  -2.421 2.176  O42 IHP 16 
IHP O13 O13 O 0 1 N N N -15.826 5.748  18.216 0.378  1.210  1.397  O13 IHP 17 
IHP P3  P3  P 0 1 N N N -17.122 6.366  17.444 0.776  1.681  2.884  P3  IHP 18 
IHP O23 O23 O 0 1 N N N -18.158 6.703  18.483 2.119  1.160  3.224  O23 IHP 19 
IHP O33 O33 O 0 1 N N N -17.539 5.208  16.554 0.790  3.289  2.952  O33 IHP 20 
IHP O43 O43 O 0 1 N N N -16.674 7.572  16.657 -0.301 1.109  3.935  O43 IHP 21 
IHP O14 O14 O 0 1 N N N -13.368 7.973  19.812 -1.962 -0.258 1.982  O14 IHP 22 
IHP P4  P4  P 0 1 N N N -13.355 9.587  19.482 -2.632 -1.556 2.660  P4  IHP 23 
IHP O24 O24 O 0 1 N N N -14.764 10.098 19.595 -1.583 -2.361 3.325  O24 IHP 24 
IHP O34 O34 O 0 1 N N N -12.783 9.593  18.075 -3.723 -1.090 3.748  O34 IHP 25 
IHP O44 O44 O 0 1 N N N -12.395 10.228 20.477 -3.351 -2.443 1.525  O44 IHP 26 
IHP O15 O15 O 0 1 N N N -12.738 5.249  17.512 -1.389 1.199  -0.368 O15 IHP 27 
IHP P5  P5  P 0 1 N N N -11.817 5.672  16.239 -2.879 1.659  -0.767 P5  IHP 28 
IHP O25 O25 O 0 1 N N N -12.584 6.770  15.541 -3.841 1.133  0.226  O25 IHP 29 
IHP O35 O35 O 0 1 N N N -11.793 4.346  15.510 -2.956 3.266  -0.792 O35 IHP 30 
IHP O45 O45 O 0 1 N N N -10.467 6.168  16.640 -3.246 1.082  -2.225 O45 IHP 31 
IHP O16 O16 O 0 1 N N N -12.074 5.628  20.996 -0.714 -0.268 -2.685 O16 IHP 32 
IHP P6  P6  P 0 1 N N N -10.780 5.018  21.755 -0.957 -1.569 -3.601 P6  IHP 33 
IHP O26 O26 O 0 1 N N N -9.764  4.630  20.734 -2.051 -2.381 -3.024 O26 IHP 34 
IHP O36 O36 O 0 1 N N N -10.388 6.189  22.637 -1.358 -1.109 -5.091 O36 IHP 35 
IHP O46 O46 O 0 1 N N N -11.255 3.819  22.588 0.391  -2.447 -3.655 O46 IHP 36 
IHP H1  H1  H 0 1 N N N -13.970 3.834  21.275 1.755  -0.587 -1.737 H1  IHP 37 
IHP H2  H2  H 0 1 N N N -14.447 6.246  21.249 1.407  -1.818 0.386  H2  IHP 38 
IHP H3  H3  H 0 1 N N N -15.813 7.318  19.582 0.650  -0.578 2.395  H3  IHP 39 
IHP H4  H4  H 0 1 N N N -14.056 7.383  17.798 -1.005 -1.824 1.034  H4  IHP 40 
IHP H5  H5  H 0 1 N N N -11.766 6.613  18.757 -2.376 -0.596 -0.628 H5  IHP 41 
IHP H6  H6  H 0 1 N N N -12.046 4.055  19.519 -0.360 -1.829 -1.379 H6  IHP 42 
IHP H31 H31 H 0 1 N N N -13.351 0.466  18.892 2.822  3.514  -2.829 H31 IHP 43 
IHP H41 H41 H 0 1 N N N -14.241 0.715  21.218 0.830  1.455  -3.762 H41 IHP 44 
IHP H32 H32 H 0 1 N N N -15.672 4.683  24.344 5.635  -1.874 1.517  H32 IHP 45 
IHP H42 H42 H 0 1 N N N -18.043 5.207  23.695 2.989  -1.855 2.960  H42 IHP 46 
IHP H33 H33 H 0 1 N N N -18.294 5.568  16.104 1.033  3.529  3.857  H33 IHP 47 
IHP H43 H43 H 0 1 N N N -17.429 7.932  16.207 -1.160 1.471  3.679  H43 IHP 48 
IHP H34 H34 H 0 1 N N N -12.775 10.523 17.884 -4.098 -1.896 4.129  H34 IHP 49 
IHP H44 H44 H 0 1 N N N -12.387 11.158 20.286 -4.025 -1.882 1.117  H44 IHP 50 
IHP H35 H35 H 0 1 N N N -11.255 4.593  14.766 -3.863 3.499  -1.035 H35 IHP 51 
IHP H45 H45 H 0 1 N N N -9.929  6.415  15.896 -2.597 1.447  -2.842 H45 IHP 52 
IHP H36 H36 H 0 1 N N N -9.628  5.831  23.082 -1.494 -1.917 -5.606 H36 IHP 53 
IHP H46 H46 H 0 1 N N N -10.495 3.461  23.033 1.077  -1.882 -4.036 H46 IHP 54 
# 
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 
IHP C1  C2  SING N N 1  
IHP C1  C6  SING N N 2  
IHP C1  O11 SING N N 3  
IHP C1  H1  SING N N 4  
IHP C2  C3  SING N N 5  
IHP C2  O12 SING N N 6  
IHP C2  H2  SING N N 7  
IHP C3  C4  SING N N 8  
IHP C3  O13 SING N N 9  
IHP C3  H3  SING N N 10 
IHP C4  C5  SING N N 11 
IHP C4  O14 SING N N 12 
IHP C4  H4  SING N N 13 
IHP C5  C6  SING N N 14 
IHP C5  O15 SING N N 15 
IHP C5  H5  SING N N 16 
IHP C6  O16 SING N N 17 
IHP C6  H6  SING N N 18 
IHP O11 P1  SING N N 19 
IHP P1  O21 DOUB N N 20 
IHP P1  O31 SING N N 21 
IHP P1  O41 SING N N 22 
IHP O31 H31 SING N N 23 
IHP O41 H41 SING N N 24 
IHP O12 P2  SING N N 25 
IHP P2  O22 DOUB N N 26 
IHP P2  O32 SING N N 27 
IHP P2  O42 SING N N 28 
IHP O32 H32 SING N N 29 
IHP O42 H42 SING N N 30 
IHP O13 P3  SING N N 31 
IHP P3  O23 DOUB N N 32 
IHP P3  O33 SING N N 33 
IHP P3  O43 SING N N 34 
IHP O33 H33 SING N N 35 
IHP O43 H43 SING N N 36 
IHP O14 P4  SING N N 37 
IHP P4  O24 DOUB N N 38 
IHP P4  O34 SING N N 39 
IHP P4  O44 SING N N 40 
IHP O34 H34 SING N N 41 
IHP O44 H44 SING N N 42 
IHP O15 P5  SING N N 43 
IHP P5  O25 DOUB N N 44 
IHP P5  O35 SING N N 45 
IHP P5  O45 SING N N 46 
IHP O35 H35 SING N N 47 
IHP O45 H45 SING N N 48 
IHP O16 P6  SING N N 49 
IHP P6  O26 DOUB N N 50 
IHP P6  O36 SING N N 51 
IHP P6  O46 SING N N 52 
IHP O36 H36 SING N N 53 
IHP O46 H46 SING N N 54 
# 
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 
IHP SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O 
IHP InChI            InChI                1.02b 
;InChI=1/C6H18O24P6/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,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-/f/h7-8,10-11,13-14,16-17,19-20,22-23H
;
IHP InChIKey         InChI                1.02b IMQLKJBTEOYOSI-FPILLXTLDH 
IHP SMILES_CANONICAL CACTVS               3.341 O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O 
IHP SMILES           CACTVS               3.341 O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O 
IHP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O 
IHP SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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 
IHP "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]" 
IHP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate"                       
# 
