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 #