data_I4P
# 
_chem_comp.id                                    I4P 
_chem_comp.name                                  "(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE" 
_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                     2005-03-18 
_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                        500.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I4P 
_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        1Z2O 
_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 
I4P O41 O41 O 0 1 N N N 22.777 -3.041  13.900 -4.515 2.799  -0.634 O41 I4P 1  
I4P P1  P1  P 0 1 N N N 24.226 -3.726  13.997 -3.246 2.219  0.170  P1  I4P 2  
I4P O21 O21 O 0 1 N N N 25.297 -2.516  14.039 -2.372 3.339  0.585  O21 I4P 3  
I4P O31 O31 O 0 1 N N N 24.243 -4.568  15.209 -3.754 1.423  1.473  O31 I4P 4  
I4P O11 O11 O 0 1 N N N 24.505 -4.514  12.621 -2.419 1.218  -0.783 O11 I4P 5  
I4P C1  C1  C 0 1 N N R 23.642 -5.591  12.268 -1.249 0.832  -0.059 C1  I4P 6  
I4P C2  C2  C 0 1 N N N 24.426 -6.912  12.351 -0.003 1.256  -0.840 C2  I4P 7  
I4P O16 O16 O 0 1 N N N 25.634 -6.807  11.580 -0.004 0.619  -2.120 O16 I4P 8  
I4P C3  C3  C 0 1 N N S 23.588 -8.109  11.864 1.250  0.842  -0.066 C3  I4P 9  
I4P O15 O15 O 0 1 N N N 24.428 -9.260  11.767 2.413  1.238  -0.795 O15 I4P 10 
I4P P5  P5  P 0 1 N N N 24.650 -10.316 12.978 3.236  2.246  0.153  P5  I4P 11 
I4P O45 O45 O 0 1 N N N 25.666 -9.617  14.018 2.355  3.358  0.573  O45 I4P 12 
I4P O25 O25 O 0 1 N N N 23.237 -10.441 13.748 3.758  1.454  1.453  O25 I4P 13 
I4P O35 O35 O 0 1 N N N 25.120 -11.616 12.448 4.496  2.836  -0.657 O35 I4P 14 
I4P C4  C4  C 0 1 N N S 22.973 -7.861  10.476 1.256  -0.676 0.120  C4  I4P 15 
I4P O14 O14 O 0 1 N N N 22.053 -8.915  10.181 2.427  -1.063 0.843  O14 I4P 16 
I4P P4  P4  P 0 1 N N N 22.227 -9.871  8.883  3.253  -2.064 -0.109 P4  I4P 17 
I4P O44 O44 O 0 1 N N N 21.642 -11.278 9.390  4.653  -2.438 0.592  O44 I4P 18 
I4P O24 O24 O 0 1 N N N 21.194 -9.345  7.777  3.512  -1.406 -1.409 O24 I4P 19 
I4P O34 O34 O 0 1 N N N 23.624 -9.923  8.378  2.397  -3.406 -0.348 O34 I4P 20 
I4P C5  C5  C 0 1 N N N 22.220 -6.527  10.389 0.011  -1.100 0.901  C5  I4P 21 
I4P O13 O13 O 0 1 N N N 21.852 -6.298  9.036  0.017  -2.519 1.074  O13 I4P 22 
I4P C6  C6  C 0 1 N N R 23.054 -5.334  10.876 -1.242 -0.687 0.126  C6  I4P 23 
I4P O12 O12 O 0 1 N N N 22.189 -4.205  10.948 -2.405 -1.083 0.856  O12 I4P 24 
I4P P2  P2  P 0 1 N N N 22.595 -2.703  10.482 -3.229 -2.090 -0.092 P2  I4P 25 
I4P O42 O42 O 0 1 N N N 23.980 -2.735  9.648  -4.489 -2.681 0.718  O42 I4P 26 
I4P O22 O22 O 0 1 N N N 23.008 -1.992  11.845 -3.750 -1.298 -1.393 O22 I4P 27 
I4P O32 O32 O 0 1 N N N 21.446 -1.998  9.847  -2.348 -3.203 -0.512 O32 I4P 28 
I4P H41 H41 H 0 1 N N N 22.147 -3.752  13.875 -4.981 3.392  -0.029 H41 I4P 29 
I4P H31 H31 H 0 1 N N N 25.100 -4.973  15.266 -4.319 0.703  1.159  H31 I4P 30 
I4P H1  H1  H 0 1 N N N 22.785 -5.667  12.977 -1.248 1.317  0.917  H1  I4P 31 
I4P H2  H2  H 0 1 N N N 24.677 -7.094  13.421 -0.008 2.338  -0.973 H2  I4P 32 
I4P H16 H16 H 0 1 N N N 26.118 -7.622  11.631 0.795  0.913  -2.578 H16 I4P 33 
I4P H3  H3  H 0 1 N N N 22.763 -8.258  12.600 1.250  1.328  0.910  H3  I4P 34 
I4P H25 H25 H 0 1 N N N 23.367 -11.059 14.457 4.327  0.739  1.136  H25 I4P 35 
I4P H35 H35 H 0 1 N N N 25.250 -12.234 13.157 4.961  3.433  -0.055 H35 I4P 36 
I4P H4  H4  H 0 1 N N N 23.813 -7.827  9.744  1.256  -1.162 -0.856 H4  I4P 37 
I4P H44 H44 H 0 1 N N N 21.743 -11.838 8.629  5.116  -3.037 -0.010 H44 I4P 38 
I4P H34 H34 H 0 1 N N N 23.725 -10.483 7.617  2.251  -3.803 0.522  H34 I4P 39 
I4P H5  H5  H 0 1 N N N 21.328 -6.606  11.054 0.011  -0.615 1.877  H5  I4P 40 
I4P H13 H13 H 0 1 N N N 21.385 -5.472  8.982  0.821  -2.737 1.566  H13 I4P 41 
I4P H6  H6  H 0 1 N N N 23.899 -5.166  10.168 -1.243 -1.172 -0.850 H6  I4P 42 
I4P H42 H42 H 0 1 N N N 24.217 -1.856  9.375  -4.953 -3.278 0.116  H42 I4P 43 
I4P H22 H22 H 0 1 N N N 23.245 -1.113  11.572 -4.319 -0.584 -1.075 H22 I4P 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 
I4P O41 P1  SING N N 1  
I4P O41 H41 SING N N 2  
I4P P1  O21 DOUB N N 3  
I4P P1  O31 SING N N 4  
I4P P1  O11 SING N N 5  
I4P O31 H31 SING N N 6  
I4P O11 C1  SING N N 7  
I4P C1  C2  SING N N 8  
I4P C1  C6  SING N N 9  
I4P C1  H1  SING N N 10 
I4P C2  O16 SING N N 11 
I4P C2  C3  SING N N 12 
I4P C2  H2  SING N N 13 
I4P O16 H16 SING N N 14 
I4P C3  O15 SING N N 15 
I4P C3  C4  SING N N 16 
I4P C3  H3  SING N N 17 
I4P O15 P5  SING N N 18 
I4P P5  O45 DOUB N N 19 
I4P P5  O25 SING N N 20 
I4P P5  O35 SING N N 21 
I4P O25 H25 SING N N 22 
I4P O35 H35 SING N N 23 
I4P C4  O14 SING N N 24 
I4P C4  C5  SING N N 25 
I4P C4  H4  SING N N 26 
I4P O14 P4  SING N N 27 
I4P P4  O44 SING N N 28 
I4P P4  O24 DOUB N N 29 
I4P P4  O34 SING N N 30 
I4P O44 H44 SING N N 31 
I4P O34 H34 SING N N 32 
I4P C5  O13 SING N N 33 
I4P C5  C6  SING N N 34 
I4P C5  H5  SING N N 35 
I4P O13 H13 SING N N 36 
I4P C6  O12 SING N N 37 
I4P C6  H6  SING N N 38 
I4P O12 P2  SING N N 39 
I4P P2  O42 SING N N 40 
I4P P2  O22 SING N N 41 
I4P P2  O32 DOUB N N 42 
I4P O42 H42 SING N N 43 
I4P O22 H22 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 
I4P SMILES           ACDLabs              10.04 "O=P(OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O"                                                                                                                     
I4P 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)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O"                                                                                   
I4P SMILES           CACTVS               3.341 "O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O"                                                                                           
I4P 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)O)OP(=O)(O)O)OP(=O)(O)O)O"                                                                                                 
I4P SMILES           "OpenEye OEToolkits" 1.5.0 "C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O"                                                                                                                   
I4P InChI            InChI                1.03  "InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)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+" 
I4P InChIKey         InChI                1.03  ZAWIXNGTTZTBKV-JMVOWJSSSA-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 
I4P "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3r,4S,5S,6s)-3,6-dihydroxycyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]" 
I4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,3S,4S,6R)-2,5-dihydroxy-3,4,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate"           
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I4P "Create component"  2005-03-18 RCSB 
I4P "Modify descriptor" 2011-06-04 RCSB 
# 
