data_I5P
# 
_chem_comp.id                                    I5P 
_chem_comp.name                                  INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H17 O21 P5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-04 
_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                        580.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I5P 
_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        1FHW 
_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 
I5P C1  C1  C 0 1 N N S 0.398  -0.508 22.171 1.371  -0.445 -1.353 C1  I5P 1  
I5P C2  C2  C 0 1 N N R 0.596  -0.475 20.651 -0.147 -0.320 -1.494 C2  I5P 2  
I5P C3  C3  C 0 1 N N N -0.248 0.507  19.825 -0.707 0.459  -0.303 C3  I5P 3  
I5P C4  C4  C 0 1 N N R -1.532 1.027  20.477 -0.374 -0.281 0.993  C4  I5P 4  
I5P C5  C5  C 0 1 N N S -1.373 1.305  21.975 1.143  -0.405 1.134  C5  I5P 5  
I5P C6  C6  C 0 1 N N N -0.916 0.055  22.701 1.704  -1.185 -0.056 C6  I5P 6  
I5P O11 O11 O 0 1 N N N 1.515  0.092  22.843 1.955  0.858  -1.320 O11 I5P 7  
I5P P1  P1  P 0 1 N N N 2.563  -0.828 23.687 2.967  0.946  -2.570 P1  I5P 8  
I5P O21 O21 O 0 1 N N N 2.168  -2.265 23.394 2.216  0.738  -3.828 O21 I5P 9  
I5P O31 O31 O 0 1 N N N 2.378  -0.446 25.148 3.664  2.397  -2.594 O31 I5P 10 
I5P O41 O41 O 0 1 N N N 3.945  -0.477 23.159 4.098  -0.190 -2.425 O41 I5P 11 
I5P O12 O12 O 0 1 N N N 0.508  -1.799 20.101 -0.730 -1.624 -1.527 O12 I5P 12 
I5P P2  P2  P 0 1 N N N 1.809  -2.517 19.429 -1.499 -1.755 -2.935 P2  I5P 13 
I5P O22 O22 O 0 1 N N N 2.307  -1.575 18.342 -0.531 -1.585 -4.043 O22 I5P 14 
I5P O32 O32 O 0 1 N N N 1.281  -3.831 18.876 -2.184 -3.208 -3.040 O32 I5P 15 
I5P O42 O42 O 0 1 N N N 2.819  -2.708 20.549 -2.634 -0.618 -3.035 O42 I5P 16 
I5P O13 O13 O 0 1 N N N -0.561 -0.076 18.542 -2.125 0.575  -0.435 O13 I5P 17 
I5P P3  P3  P 0 1 N N N 0.047  0.536  17.155 -2.460 2.149  -0.491 P3  I5P 18 
I5P O23 O23 O 0 1 N N N -1.150 1.041  16.368 -1.772 2.759  -1.651 O23 I5P 19 
I5P O33 O33 O 0 1 N N N 0.995  1.649  17.554 -4.049 2.355  -0.640 O33 I5P 20 
I5P O43 O43 O 0 1 N N N 0.751  -0.634 16.483 -1.952 2.854  0.864  O43 I5P 21 
I5P O14 O14 O 0 1 N N N -1.948 2.227  19.798 -0.898 0.447  2.105  O14 I5P 22 
I5P P4  P4  P 0 1 N N N -3.475 2.445  19.286 -1.936 -0.528 2.854  P4  I5P 23 
I5P O24 O24 O 0 1 N N N -4.236 1.179  19.645 -1.228 -1.745 3.310  O24 I5P 24 
I5P O34 O34 O 0 1 N N N -3.983 3.680  20.018 -2.567 0.232  4.125  O34 I5P 25 
I5P O44 O44 O 0 1 N N N -3.366 2.680  17.783 -3.113 -0.942 1.837  O44 I5P 26 
I5P O15 O15 O 0 1 N N N -2.632 1.743  22.527 1.454  -1.097 2.345  O15 I5P 27 
I5P P5  P5  P 0 1 N N N -2.801 3.222  23.191 2.341  -0.094 3.239  P5  I5P 28 
I5P O25 O25 O 0 1 N N N -1.771 3.333  24.303 1.566  1.134  3.520  O25 I5P 29 
I5P O35 O35 O 0 1 N N N -2.566 4.202  22.052 2.729  -0.813 4.626  O35 I5P 30 
I5P O45 O45 O 0 1 N N N -4.228 3.255  23.728 3.685  0.290  2.440  O45 I5P 31 
I5P O16 O16 O 0 1 N N N -1.930 -0.933 22.643 1.120  -2.489 -0.089 O16 I5P 32 
I5P H1  H1  H 0 1 N N N 0.336  -1.596 22.407 1.770  -1.001 -2.201 H1  I5P 33 
I5P H2  H2  H 0 1 N N N 1.623  -0.053 20.552 -0.383 0.206  -2.418 H2  I5P 34 
I5P H3  H3  H 0 1 N N N 0.400  1.408  19.729 -0.262 1.453  -0.278 H3  I5P 35 
I5P H4  H4  H 0 1 N N N -2.304 0.228  20.381 -0.820 -1.275 0.968  H4  I5P 36 
I5P H5  H5  H 0 1 N N N -0.605 2.103  22.107 1.589  0.588  1.159  H5  I5P 37 
I5P H6  H6  H 0 1 N N N -0.726 0.350  23.759 2.785  -1.274 0.044  H6  I5P 38 
I5P H31 H31 H 0 1 N N N 2.988  -0.982 25.639 4.260  2.408  -3.355 H31 I5P 39 
I5P H41 H41 H 0 1 N N N 4.555  -1.013 23.650 4.562  -0.018 -1.595 H41 I5P 40 
I5P H32 H32 H 0 1 N N N 2.038  -4.249 18.484 -2.632 -3.244 -3.896 H32 I5P 41 
I5P H42 H42 H 0 1 N N N 3.576  -3.126 20.157 -3.242 -0.764 -2.298 H42 I5P 42 
I5P H33 H33 H 0 1 N N N 1.348  2.004  16.747 -4.206 3.309  -0.669 H33 I5P 43 
I5P H43 H43 H 0 1 N N N 1.104  -0.278 15.676 -2.423 2.429  1.593  H43 I5P 44 
I5P H34 H34 H 0 1 N N N -4.875 3.807  19.718 -3.182 -0.385 4.544  H34 I5P 45 
I5P H44 H44 H 0 1 N N N -4.258 2.807  17.483 -3.548 -0.122 1.564  H44 I5P 46 
I5P H35 H35 H 0 1 N N N -2.664 5.064  22.439 3.259  -0.180 5.130  H35 I5P 47 
I5P H45 H45 H 0 1 N N N -4.326 4.117  24.115 4.160  -0.536 2.277  H45 I5P 48 
I5P H16 H16 H 0 1 N N N -2.748 -0.582 22.973 1.353  -2.921 0.744  H16 I5P 49 
# 
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 
I5P C1  C2  SING N N 1  
I5P C1  C6  SING N N 2  
I5P C1  O11 SING N N 3  
I5P C1  H1  SING N N 4  
I5P C2  C3  SING N N 5  
I5P C2  O12 SING N N 6  
I5P C2  H2  SING N N 7  
I5P C3  C4  SING N N 8  
I5P C3  O13 SING N N 9  
I5P C3  H3  SING N N 10 
I5P C4  C5  SING N N 11 
I5P C4  O14 SING N N 12 
I5P C4  H4  SING N N 13 
I5P C5  C6  SING N N 14 
I5P C5  O15 SING N N 15 
I5P C5  H5  SING N N 16 
I5P C6  O16 SING N N 17 
I5P C6  H6  SING N N 18 
I5P O11 P1  SING N N 19 
I5P P1  O21 DOUB N N 20 
I5P P1  O31 SING N N 21 
I5P P1  O41 SING N N 22 
I5P O31 H31 SING N N 23 
I5P O41 H41 SING N N 24 
I5P O12 P2  SING N N 25 
I5P P2  O22 DOUB N N 26 
I5P P2  O32 SING N N 27 
I5P P2  O42 SING N N 28 
I5P O32 H32 SING N N 29 
I5P O42 H42 SING N N 30 
I5P O13 P3  SING N N 31 
I5P P3  O23 DOUB N N 32 
I5P P3  O33 SING N N 33 
I5P P3  O43 SING N N 34 
I5P O33 H33 SING N N 35 
I5P O43 H43 SING N N 36 
I5P O14 P4  SING N N 37 
I5P P4  O24 DOUB N N 38 
I5P P4  O34 SING N N 39 
I5P P4  O44 SING N N 40 
I5P O34 H34 SING N N 41 
I5P O44 H44 SING N N 42 
I5P O15 P5  SING N N 43 
I5P P5  O25 DOUB N N 44 
I5P P5  O35 SING N N 45 
I5P P5  O45 SING N N 46 
I5P O35 H35 SING N N 47 
I5P O45 H45 SING N N 48 
I5P O16 H16 SING N N 49 
# 
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 
I5P SMILES           ACDLabs              10.04 O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O 
I5P InChI            InChI                1.02b 
InChI=1/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1/f/h8-9,11-12,14-15,17-18,20-21H 
I5P InChIKey         InChI                1.02b CTPQAXVNYGZUAJ-DYXUYYHKDY 
I5P SMILES_CANONICAL CACTVS               3.341 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 
I5P SMILES           CACTVS               3.341 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 
I5P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1([C@@H]([C@H](C([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O 
I5P 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)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 
I5P "SYSTEMATIC NAME" ACDLabs              10.04 "(1S,2R,3S,4R,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]" 
I5P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1S,3S,4R,6R)-2-hydroxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate"         
# 
