data_GOS # _chem_comp.id GOS _chem_comp.name "D-Glucitol-1,6-bisphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 O12 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,6-di-O-phosphono-D-glucitol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 342.132 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOS _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 5VJE _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 GOS C1 C1 C 0 1 N N N -6.806 -33.033 61.365 3.132 -0.367 0.088 C1 GOS 1 GOS C2 C2 C 0 1 N N S -6.198 -34.396 61.634 1.862 0.268 -0.484 C2 GOS 2 GOS C3 C3 C 0 1 N N R -4.676 -34.282 61.608 0.640 -0.524 -0.016 C3 GOS 3 GOS C4 C4 C 0 1 N N R -4.139 -34.580 60.209 -0.635 0.181 -0.484 C4 GOS 4 GOS C5 C5 C 0 1 N N R -3.075 -33.553 59.899 -1.856 -0.540 0.089 C5 GOS 5 GOS C6 C6 C 0 1 N N N -2.293 -33.786 58.611 -3.131 0.165 -0.379 C6 GOS 6 GOS O1 O1 O 0 1 N N N -8.136 -33.240 60.927 4.279 0.301 -0.442 O1 GOS 7 GOS O11 O2 O 0 1 N N N -10.244 -32.540 59.794 6.036 0.181 1.510 O11 GOS 8 GOS O12 O3 O 0 1 N N N -8.050 -31.448 59.212 5.996 -1.546 -0.331 O12 GOS 9 GOS O13 O4 O 0 1 N N N -9.104 -30.963 61.404 6.820 0.762 -0.932 O13 GOS 10 GOS O2 O5 O 0 1 N N N -6.728 -34.853 62.884 1.758 1.618 -0.028 O2 GOS 11 GOS O3 O6 O 0 1 N N N -4.056 -35.203 62.498 0.643 -0.605 1.411 O3 GOS 12 GOS O4 O7 O 0 1 N N N -3.616 -35.901 60.185 -0.624 1.536 -0.028 O4 GOS 13 GOS O5 O8 O 0 1 N N N -3.802 -32.356 59.737 -1.866 -1.895 -0.367 O5 GOS 14 GOS O6 O9 O 0 1 N N N -1.340 -32.731 58.464 -4.265 -0.437 0.248 O6 GOS 15 GOS O61 O10 O 0 1 N N N -1.177 -32.297 55.947 -6.057 0.029 -1.467 O61 GOS 16 GOS O62 O11 O 0 1 N N N 0.203 -34.098 57.022 -6.800 -0.925 0.749 O62 GOS 17 GOS O63 O12 O 0 1 N N N 0.700 -31.688 57.475 -5.955 1.556 0.540 O63 GOS 18 GOS P1 P1 P 0 1 N N N -8.925 -31.991 60.310 5.787 -0.107 -0.055 P1 GOS 19 GOS P6 P2 P 0 1 N N N -0.374 -32.700 57.180 -5.776 0.055 -0.014 P6 GOS 20 GOS H12 H1 H 0 1 N N N -6.231 -32.512 60.586 3.126 -0.274 1.174 H12 GOS 21 GOS H11 H2 H 0 1 N N N -6.803 -32.432 62.286 3.166 -1.421 -0.186 H11 GOS 22 GOS H21 H3 H 0 1 N N N -6.507 -35.080 60.830 1.909 0.255 -1.573 H21 GOS 23 GOS H31 H4 H 0 1 N N N -4.397 -33.253 61.878 0.675 -1.529 -0.437 H31 GOS 24 GOS H41 H5 H 0 1 N N N -4.959 -34.479 59.483 -0.680 0.165 -1.572 H41 GOS 25 GOS H51 H6 H 0 1 N N N -2.375 -33.480 60.744 -1.810 -0.524 1.178 H51 GOS 26 GOS H61 H7 H 0 1 N N N -2.982 -33.787 57.753 -3.083 1.219 -0.108 H61 GOS 27 GOS H62 H8 H 0 1 N N N -1.771 -34.753 58.663 -3.221 0.071 -1.461 H62 GOS 28 GOS H1 H9 H 0 1 N N N -10.281 -32.440 58.850 5.917 1.107 1.763 H1 GOS 29 GOS H2 H10 H 0 1 N N N -8.625 -30.174 61.179 7.750 0.569 -0.750 H2 GOS 30 GOS H22 H11 H 0 1 N N N -6.368 -35.708 63.087 1.713 1.706 0.933 H22 GOS 31 GOS H32 H12 H 0 1 N N N -4.367 -35.048 63.382 0.613 0.254 1.854 H32 GOS 32 GOS H42 H13 H 0 1 N N N -4.309 -36.520 60.383 -0.585 1.626 0.934 H42 GOS 33 GOS H52 H14 H 0 1 N N N -4.303 -32.180 60.525 -1.906 -1.986 -1.329 H52 GOS 34 GOS H3 H15 H 0 1 N N N -0.051 -34.452 56.178 -7.730 -0.688 0.635 H3 GOS 35 GOS H4 H16 H 0 1 N N N 0.666 -30.992 56.830 -5.786 1.648 1.488 H4 GOS 36 # # 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 GOS O61 P6 DOUB N N 1 GOS O62 P6 SING N N 2 GOS P6 O63 SING N N 3 GOS P6 O6 SING N N 4 GOS O6 C6 SING N N 5 GOS C6 C5 SING N N 6 GOS O12 P1 DOUB N N 7 GOS O5 C5 SING N N 8 GOS O11 P1 SING N N 9 GOS C5 C4 SING N N 10 GOS O4 C4 SING N N 11 GOS C4 C3 SING N N 12 GOS P1 O1 SING N N 13 GOS P1 O13 SING N N 14 GOS O1 C1 SING N N 15 GOS C1 C2 SING N N 16 GOS C3 C2 SING N N 17 GOS C3 O3 SING N N 18 GOS C2 O2 SING N N 19 GOS C1 H12 SING N N 20 GOS C1 H11 SING N N 21 GOS C2 H21 SING N N 22 GOS C3 H31 SING N N 23 GOS C4 H41 SING N N 24 GOS C5 H51 SING N N 25 GOS C6 H61 SING N N 26 GOS C6 H62 SING N N 27 GOS O11 H1 SING N N 28 GOS O13 H2 SING N N 29 GOS O2 H22 SING N N 30 GOS O3 H32 SING N N 31 GOS O4 H42 SING N N 32 GOS O5 H52 SING N N 33 GOS O62 H3 SING N N 34 GOS O63 H4 SING N N 35 # # 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 GOS SMILES ACDLabs 12.01 "C(C(O)C(O)C(C(COP(=O)(O)O)O)O)OP(O)(=O)O" GOS InChI InChI 1.03 "InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1" GOS InChIKey InChI 1.03 WOYYTQHMNDWRCW-JGWLITMVSA-N GOS SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" GOS SMILES CACTVS 3.385 "O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" GOS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@H]([C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)OP(=O)(O)O" GOS SMILES "OpenEye OEToolkits" 2.0.6 "C(C(C(C(C(COP(=O)(O)O)O)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 GOS "SYSTEMATIC NAME" ACDLabs 12.01 "1,6-di-O-phosphono-D-glucitol" GOS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexyl] 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 GOS "Create component" 2017-04-20 RCSB GOS "Initial release" 2018-04-11 RCSB GOS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GOS _pdbx_chem_comp_synonyms.name "1,6-di-O-phosphono-D-glucitol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##