data_KGN
# 
_chem_comp.id                                    KGN 
_chem_comp.name                                  "D-chiro 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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-30 
_chem_comp.pdbx_modified_date                    2018-09-07 
_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                     KGN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        6FL7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KGN P1  P1  P 0 1 N N N -0.923 6.124  -2.512  -1.670 -2.782 -2.352 P1  KGN 1  
KGN P2  P2  P 0 1 N N N -5.386 3.641  -4.330  -3.922 -0.377 1.273  P2  KGN 2  
KGN P3  P3  P 0 1 N N N -4.572 3.276  -8.700  -2.142 3.160  -0.507 P3  KGN 3  
KGN P4  P4  P 0 1 N N N -0.626 3.822  -9.679  2.085  3.214  0.480  P4  KGN 4  
KGN P5  P5  P 0 1 N N N 1.651  6.207  -6.383  3.949  -0.292 -1.273 P5  KGN 5  
KGN P6  P6  P 0 1 N N N -2.653 9.148  -5.518  1.755  -2.723 2.371  P6  KGN 6  
KGN C1  C1  C 0 1 N N N -2.522 6.007  -4.647  -0.719 -1.593 -0.156 C1  KGN 7  
KGN C2  C2  C 0 1 N N N -3.500 5.117  -5.439  -1.384 -0.350 0.437  C2  KGN 8  
KGN C3  C3  C 0 1 N N N -3.080 4.462  -6.766  -0.749 0.905  -0.165 C3  KGN 9  
KGN C4  C4  C 0 1 N N N -1.875 5.047  -7.492  0.746  0.924  0.156  C4  KGN 10 
KGN C5  C5  C 0 1 N N N -0.934 5.647  -6.470  1.411  -0.319 -0.437 C5  KGN 11 
KGN C6  C6  C 0 1 N N N -1.595 6.724  -5.604  0.776  -1.574 0.166  C6  KGN 12 
KGN O11 O1  O 0 1 N N N -1.737 5.309  -3.663  -0.902 -1.601 -1.573 O11 KGN 13 
KGN O12 O2  O 0 1 N N N -3.855 4.011  -4.626  -2.782 -0.368 0.137  O12 KGN 14 
KGN O13 O3  O 0 1 N N N -4.232 4.446  -7.622  -1.370 2.067  0.389  O13 KGN 15 
KGN O14 O4  O 0 1 N N N -1.190 3.960  -8.152  1.340  2.096  -0.407 O14 KGN 16 
KGN O15 O5  O 0 1 N N N 0.232  6.137  -7.130  2.809  -0.301 -0.137 O15 KGN 17 
KGN O16 O6  O 0 1 N N N -2.353 7.742  -6.278  0.959  -1.566 1.583  O16 KGN 18 
KGN O21 O7  O 0 1 N N N -1.132 7.586  -2.806  -3.019 -2.961 -1.771 O21 KGN 19 
KGN O22 O8  O 0 1 N N N -5.596 2.265  -4.917  -5.368 -0.529 0.581  O22 KGN 20 
KGN O23 O9  O 0 1 N N N -4.458 3.992  -10.035 -1.238 3.655  -1.569 O23 KGN 21 
KGN O24 O10 O 0 1 N N N 0.854  4.112  -9.588  1.019  3.923  1.456  O24 KGN 22 
KGN O25 O11 O 0 1 N N N 1.789  7.682  -6.089  5.398  -0.405 -0.580 O25 KGN 23 
KGN O26 O12 O 0 1 N N N -1.328 9.596  -4.921  1.878  -2.326 3.926  O26 KGN 24 
KGN O31 O13 O 0 1 N N N -1.532 5.625  -1.224  -1.802 -2.400 -3.910 O31 KGN 25 
KGN O32 O14 O 0 1 N N N -6.180 4.722  -5.025  -3.694 -1.514 2.193  O32 KGN 26 
KGN O33 O15 O 0 1 N N N -5.986 2.866  -8.377  -3.440 2.484  -1.178 O33 KGN 27 
KGN O34 O16 O 0 1 N N N -1.393 4.776  -10.568 3.146  2.575  1.289  O34 KGN 28 
KGN O35 O17 O 0 1 N N N 2.595  5.622  -7.383  3.748  -1.441 -2.184 O35 KGN 29 
KGN O36 O18 O 0 1 N N N -3.695 8.822  -4.481  0.955  -4.114 2.233  O36 KGN 30 
KGN O41 O19 O 0 1 N N N 0.526  5.736  -2.671  -0.837 -4.152 -2.204 O41 KGN 31 
KGN O42 O20 O 0 1 N N N -5.384 3.660  -2.819  -3.866 1.003  2.101  O42 KGN 32 
KGN O43 O21 O 0 1 N N N -3.579 2.160  -8.440  -2.600 4.390  0.425  O43 KGN 33 
KGN O44 O22 O 0 1 N N N -0.890 2.365  -9.972  2.742  4.319  -0.490 O44 KGN 34 
KGN O45 O23 O 0 1 N N N 1.525  5.336  -5.171  3.861  1.079  -2.112 O45 KGN 35 
KGN O46 O24 O 0 1 N N N -3.181 10.034 -6.620  3.108  -2.874 1.791  O46 KGN 36 
KGN H1  H1  H 0 1 N N N -3.123 6.772  -4.133  -1.172 -2.487 0.274  H1  KGN 37 
KGN H2  H2  H 0 1 N N N -4.401 5.716  -5.639  -1.245 -0.344 1.518  H2  KGN 38 
KGN H3  H3  H 0 1 N N N -2.827 3.418  -6.530  -0.889 0.899  -1.246 H3  KGN 39 
KGN H4  H4  H 0 1 N N N -2.199 5.813  -8.211  0.886  0.930  1.237  H4  KGN 40 
KGN H5  H5  H 0 1 N N N -0.630 4.835  -5.794  1.272  -0.325 -1.518 H5  KGN 41 
KGN H6  H6  H 0 1 N N N -0.804 7.205  -5.010  1.250  -2.460 -0.257 H6  KGN 42 
KGN H7  H7  H 0 1 N N N -6.208 2.319  -5.642  -6.104 -0.542 1.207  H7  KGN 43 
KGN H8  H8  H 0 1 N N N 1.062  4.870  -10.122 0.293  4.364  0.993  H8  KGN 44 
KGN H9  H9  H 0 1 N N N 2.495  8.045  -6.611  6.135  -0.405 -1.206 H9  KGN 45 
KGN H10 H10 H 0 1 N N N -1.037 10.390 -5.354  2.347  -2.980 4.463  H10 KGN 46 
KGN H11 H11 H 0 1 N N N -1.971 6.342  -0.782  -2.256 -3.069 -4.442 H11 KGN 47 
KGN H12 H12 H 0 1 N N N -6.563 3.135  -9.082  -4.078 2.137  -0.539 H12 KGN 48 
KGN H13 H13 H 0 1 N N N -4.515 9.242  -4.712  0.058  -4.089 2.593  H13 KGN 49 
KGN H14 H14 H 0 1 N N N 1.032  6.498  -2.929  0.060  -4.108 -2.565 H14 KGN 50 
KGN H15 H15 H 0 1 N N N -5.911 4.388  -2.510  -4.009 1.792  1.561  H15 KGN 51 
KGN H16 H16 H 0 1 N N N -3.002 2.068  -9.189  -3.072 5.089  -0.049 H16 KGN 52 
KGN H17 H17 H 0 1 N N N -1.512 2.293  -10.687 3.208  5.025  -0.023 H17 KGN 53 
KGN H18 H18 H 0 1 N N N 2.077  4.569  -5.273  3.984  1.876  -1.577 H18 KGN 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 
KGN O34 P4  DOUB N N 1  
KGN O23 P3  DOUB N N 2  
KGN O44 P4  SING N N 3  
KGN P4  O24 SING N N 4  
KGN P4  O14 SING N N 5  
KGN P3  O43 SING N N 6  
KGN P3  O33 SING N N 7  
KGN P3  O13 SING N N 8  
KGN O14 C4  SING N N 9  
KGN O13 C3  SING N N 10 
KGN C4  C3  SING N N 11 
KGN C4  C5  SING N N 12 
KGN O35 P5  DOUB N N 13 
KGN O15 C5  SING N N 14 
KGN O15 P5  SING N N 15 
KGN C3  C2  SING N N 16 
KGN O46 P6  DOUB N N 17 
KGN C5  C6  SING N N 18 
KGN P5  O25 SING N N 19 
KGN P5  O45 SING N N 20 
KGN O16 C6  SING N N 21 
KGN O16 P6  SING N N 22 
KGN C6  C1  SING N N 23 
KGN P6  O26 SING N N 24 
KGN P6  O36 SING N N 25 
KGN C2  C1  SING N N 26 
KGN C2  O12 SING N N 27 
KGN O32 P2  DOUB N N 28 
KGN O22 P2  SING N N 29 
KGN C1  O11 SING N N 30 
KGN O12 P2  SING N N 31 
KGN P2  O42 SING N N 32 
KGN O11 P1  SING N N 33 
KGN O21 P1  DOUB N N 34 
KGN O41 P1  SING N N 35 
KGN P1  O31 SING N N 36 
KGN C1  H1  SING N N 37 
KGN C2  H2  SING N N 38 
KGN C3  H3  SING N N 39 
KGN C4  H4  SING N N 40 
KGN C5  H5  SING N N 41 
KGN C6  H6  SING N N 42 
KGN O22 H7  SING N N 43 
KGN O24 H8  SING N N 44 
KGN O25 H9  SING N N 45 
KGN O26 H10 SING N N 46 
KGN O31 H11 SING N N 47 
KGN O33 H12 SING N N 48 
KGN O36 H13 SING N N 49 
KGN O41 H14 SING N N 50 
KGN O42 H15 SING N N 51 
KGN O43 H16 SING N N 52 
KGN O44 H17 SING N N 53 
KGN O45 H18 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 
KGN InChI            InChI                1.03  
"InChI=1S/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+/m0/s1" 
KGN InChIKey         InChI                1.03  IMQLKJBTEOYOSI-LKPKBOIGSA-N 
KGN SMILES_CANONICAL CACTVS               3.385 "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" 
KGN SMILES           CACTVS               3.385 "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" 
KGN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "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" 
KGN SMILES           "OpenEye OEToolkits" 2.0.6 "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 
KGN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2,3,4,5,6-pentaphosphonooxycyclohexyl) 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 
KGN "Create component" 2018-01-30 EBI  
KGN "Initial release"  2018-09-12 RCSB 
# 
