data_KYG # _chem_comp.id KYG _chem_comp.name "(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H21 O17 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-24 _chem_comp.pdbx_modified_date 2020-01-24 _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 494.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYG _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 6NR7 _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 KYG OAW O1 O 0 1 N N N 10.188 158.237 166.216 3.381 -1.428 1.968 OAW KYG 1 KYG PAU P1 P 0 1 N N N 10.863 159.158 165.226 3.241 -0.299 0.829 PAU KYG 2 KYG OAV O2 O 0 1 N N N 9.850 160.179 164.765 3.067 1.026 1.467 OAV KYG 3 KYG OAX O3 O 0 1 N N N 12.080 159.954 165.938 4.570 -0.286 -0.080 OAX KYG 4 KYG CAY C1 C 0 1 N N N 12.181 160.126 167.358 5.856 0.074 0.428 CAY KYG 5 KYG CAZ C2 C 0 1 N N S 11.568 161.455 167.810 6.892 -0.020 -0.695 CAZ KYG 6 KYG CBB C3 C 0 1 N N N 11.584 161.606 169.335 8.287 0.244 -0.125 CBB KYG 7 KYG OBC O4 O 0 1 N N N 12.838 161.210 169.907 9.265 0.042 -1.148 OBC KYG 8 KYG OBA O5 O 0 1 N N N 10.207 161.543 167.365 6.595 0.954 -1.699 OBA KYG 9 KYG OAT O6 O 0 1 N N N 11.360 158.308 163.928 1.962 -0.622 -0.094 OAT KYG 10 KYG CAS C4 C 0 1 N N R 12.409 157.316 163.898 0.621 -0.602 0.399 CAS KYG 11 KYG CAQ C5 C 0 1 N N S 12.101 156.201 164.909 -0.192 0.436 -0.377 CAQ KYG 12 KYG OAR O7 O 0 1 N N N 12.622 156.623 166.178 0.397 1.727 -0.208 OAR KYG 13 KYG CAO C6 C 0 1 N N R 12.624 156.823 162.454 -0.010 -1.984 0.219 CAO KYG 14 KYG OAP O8 O 0 1 N N N 11.999 157.721 161.523 -0.018 -2.326 -1.169 OAP KYG 15 KYG CAM C7 C 0 1 N N S 12.123 155.402 162.178 -1.446 -1.962 0.747 CAM KYG 16 KYG OAN O9 O 0 1 N N N 10.690 155.354 162.214 -2.035 -3.253 0.578 OAN KYG 17 KYG CAG C8 C 0 1 N N R 12.692 154.366 163.150 -2.259 -0.925 -0.030 CAG KYG 18 KYG OAH O10 O 0 1 N N N 14.035 154.020 162.773 -3.600 -0.904 0.463 OAH KYG 19 KYG PAI P2 P 0 1 N N N 14.749 152.602 163.109 -4.879 -1.228 -0.460 PAI KYG 20 KYG OAJ O11 O 0 1 N N N 13.741 151.596 163.606 -6.227 -0.985 0.386 OAJ KYG 21 KYG OAL O12 O 0 1 N N N 15.381 152.081 161.842 -4.871 -0.338 -1.643 OAL KYG 22 KYG OAK O13 O 0 1 N N N 15.820 152.809 164.156 -4.818 -2.763 -0.943 OAK KYG 23 KYG CAF C9 C 0 1 N N R 12.671 154.804 164.622 -1.628 0.457 0.151 CAF KYG 24 KYG OAE O14 O 0 1 N N N 11.880 153.835 165.324 -2.388 1.426 -0.575 OAE KYG 25 KYG PAB P3 P 0 1 N N N 11.919 153.585 166.921 -3.100 2.688 0.128 PAB KYG 26 KYG OAA O15 O 0 1 N N N 13.219 154.096 167.498 -3.752 3.633 -1.000 OAA KYG 27 KYG OAC O16 O 0 1 N N N 10.743 154.302 167.539 -4.253 2.167 1.124 OAC KYG 28 KYG OAD O17 O 0 1 N N N 11.800 152.101 167.186 -2.095 3.457 0.896 OAD KYG 29 KYG H1 H1 H 0 1 N N N 9.283 158.502 166.329 3.498 -2.323 1.622 H1 KYG 30 KYG H2 H2 H 0 1 N N N 11.651 159.301 167.856 5.825 1.095 0.808 H2 KYG 31 KYG H3 H3 H 0 1 N N N 13.243 160.107 167.645 6.132 -0.606 1.234 H3 KYG 32 KYG H4 H4 H 0 1 N N N 12.156 162.276 167.373 6.861 -1.016 -1.135 H4 KYG 33 KYG H5 H5 H 0 1 N N N 11.397 162.660 169.588 8.344 1.271 0.235 H5 KYG 34 KYG H6 H6 H 0 1 N N N 10.787 160.979 169.761 8.478 -0.442 0.700 H6 KYG 35 KYG H7 H7 H 0 1 N N N 12.805 161.319 170.850 10.175 0.192 -0.857 H7 KYG 36 KYG H8 H8 H 0 1 N N N 10.117 161.099 166.530 6.605 1.866 -1.377 H8 KYG 37 KYG H9 H9 H 0 1 N N N 13.346 157.795 164.219 0.627 -0.341 1.458 H9 KYG 38 KYG H10 H10 H 0 1 N N N 11.007 156.108 164.983 -0.198 0.175 -1.436 H10 KYG 39 KYG H11 H11 H 0 1 N N N 12.449 155.954 166.830 1.310 1.786 -0.522 H11 KYG 40 KYG H12 H12 H 0 1 N N N 13.708 156.828 162.268 0.570 -2.723 0.772 H12 KYG 41 KYG H13 H13 H 0 1 N N N 12.302 158.607 161.684 -0.404 -3.192 -1.358 H13 KYG 42 KYG H14 H14 H 0 1 N N N 12.459 155.125 161.168 -1.440 -1.701 1.805 H14 KYG 43 KYG H15 H15 H 0 1 N N N 10.398 154.467 162.041 -1.570 -3.961 1.044 H15 KYG 44 KYG H16 H16 H 0 1 N N N 12.066 153.465 163.070 -2.265 -1.186 -1.089 H16 KYG 45 KYG H17 H17 H 0 1 N N N 13.719 150.851 163.017 -7.039 -1.161 -0.109 H17 KYG 46 KYG H18 H18 H 0 1 N N N 16.666 152.568 163.797 -4.819 -3.403 -0.218 H18 KYG 47 KYG H19 H19 H 0 1 N N N 13.703 154.774 165.000 -1.622 0.719 1.209 H19 KYG 48 KYG H20 H20 H 0 1 N N N 13.689 153.378 167.906 -4.199 4.415 -0.648 H20 KYG 49 KYG H21 H21 H 0 1 N N N 10.175 153.671 167.965 -4.947 1.654 0.688 H21 KYG 50 # # 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 KYG OAP CAO SING N N 1 KYG OAL PAI DOUB N N 2 KYG CAM OAN SING N N 3 KYG CAM CAO SING N N 4 KYG CAM CAG SING N N 5 KYG CAO CAS SING N N 6 KYG OAH PAI SING N N 7 KYG OAH CAG SING N N 8 KYG PAI OAJ SING N N 9 KYG PAI OAK SING N N 10 KYG CAG CAF SING N N 11 KYG CAS OAT SING N N 12 KYG CAS CAQ SING N N 13 KYG OAT PAU SING N N 14 KYG CAF CAQ SING N N 15 KYG CAF OAE SING N N 16 KYG OAV PAU DOUB N N 17 KYG CAQ OAR SING N N 18 KYG PAU OAX SING N N 19 KYG PAU OAW SING N N 20 KYG OAE PAB SING N N 21 KYG OAX CAY SING N N 22 KYG PAB OAD DOUB N N 23 KYG PAB OAA SING N N 24 KYG PAB OAC SING N N 25 KYG CAY CAZ SING N N 26 KYG OBA CAZ SING N N 27 KYG CAZ CBB SING N N 28 KYG CBB OBC SING N N 29 KYG OAW H1 SING N N 30 KYG CAY H2 SING N N 31 KYG CAY H3 SING N N 32 KYG CAZ H4 SING N N 33 KYG CBB H5 SING N N 34 KYG CBB H6 SING N N 35 KYG OBC H7 SING N N 36 KYG OBA H8 SING N N 37 KYG CAS H9 SING N N 38 KYG CAQ H10 SING N N 39 KYG OAR H11 SING N N 40 KYG CAO H12 SING N N 41 KYG OAP H13 SING N N 42 KYG CAM H14 SING N N 43 KYG OAN H15 SING N N 44 KYG CAG H16 SING N N 45 KYG OAJ H17 SING N N 46 KYG OAK H18 SING N N 47 KYG CAF H19 SING N N 48 KYG OAA H20 SING N N 49 KYG OAC H21 SING N N 50 # # 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 KYG SMILES ACDLabs 12.01 "OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O)O)OP(O)(O)=O)OP(=O)(O)O" KYG InChI InChI 1.03 "InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t3-,4+,5-,6-,7+,8+,9+/m0/s1" KYG InChIKey InChI 1.03 VQSJAWPFQCXIOB-BYMOGYCESA-N KYG SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)CO[P](O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O" KYG SMILES CACTVS 3.385 "OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O" KYG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O" KYG SMILES "OpenEye OEToolkits" 2.0.7 "C(C(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)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 KYG "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]" KYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S})-2,3-bis(oxidanyl)propyl] [(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl] hydrogen 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 KYG "Create component" 2019-01-24 RCSB KYG "Initial release" 2020-01-29 RCSB ##