data_RTG # _chem_comp.id RTG _chem_comp.name 6-O-phosphono-alpha-L-idopyranose _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id Z0F _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-25 _chem_comp.pdbx_modified_date 2020-07-17 _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 260.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RTG _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 4IPN _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 RTG OAH OAH O 0 1 N N N 28.811 -1.698 15.176 -3.523 -0.970 -1.122 OAH RTG 1 RTG PBA PBA P 0 1 N N N 28.684 -0.192 15.129 -3.320 0.041 -0.060 PBA RTG 2 RTG OAI OAI O 0 1 N N N 28.786 0.265 13.687 -4.102 1.393 -0.449 OAI RTG 3 RTG OAJ OAJ O 0 1 N N N 29.791 0.414 15.958 -3.888 -0.525 1.336 OAJ RTG 4 RTG O6 O6 O 0 1 N N N 27.290 0.271 15.707 -1.747 0.354 0.089 O6 RTG 5 RTG C6 C6 C 0 1 N N N 27.073 0.199 17.063 -0.771 -0.661 0.327 C6 RTG 6 RTG C5 C5 C 0 1 N N S 27.323 -1.153 17.689 0.617 -0.023 0.415 C5 RTG 7 RTG O5 O5 O 0 1 N N N 26.120 -1.855 17.817 0.962 0.544 -0.851 O5 RTG 8 RTG C4 C4 C 0 1 N N S 28.172 -1.006 18.959 1.647 -1.092 0.791 C4 RTG 9 RTG O4 O4 O 0 1 N N N 28.938 0.194 18.841 1.619 -2.144 -0.176 O4 RTG 10 RTG C3 C3 C 0 1 N N S 27.490 -1.042 20.200 3.042 -0.458 0.818 C3 RTG 11 RTG O3 O3 O 0 1 N N N 28.484 -1.487 21.235 3.089 0.550 1.829 O3 RTG 12 RTG C2 C2 C 0 1 N N R 26.356 -1.898 20.219 3.331 0.172 -0.548 C2 RTG 13 RTG O2 O2 O 0 1 N N N 25.592 -1.753 21.431 3.347 -0.846 -1.550 O2 RTG 14 RTG C1 C1 C 0 1 N N R 25.438 -1.663 19.029 2.236 1.192 -0.872 C1 RTG 15 RTG O1 O1 O 0 1 N N N 23.950 -2.686 19.105 2.255 2.238 0.101 O1 RTG 16 RTG H6 H6 H 0 1 N N N 28.907 -0.490 13.123 -5.056 1.279 -0.555 H6 RTG 17 RTG H7 H7 H 0 1 N N N 30.326 -0.279 16.328 -3.788 0.086 2.079 H7 RTG 18 RTG H61 H61 H 0 1 N N N 27.737 0.927 17.552 -0.996 -1.171 1.264 H61 RTG 19 RTG H62 H62 H 0 1 N N N 26.025 0.473 17.254 -0.788 -1.381 -0.492 H62 RTG 20 RTG H5 H5 H 0 1 N N N 27.950 -1.706 16.974 0.610 0.759 1.174 H5 RTG 21 RTG H4 H4 H 0 1 N N N 28.881 -1.847 18.949 1.411 -1.495 1.775 H4 RTG 22 RTG HO4 HO4 H 0 1 N N N 29.473 0.306 19.618 2.249 -2.856 0.000 HO4 RTG 23 RTG H3 H3 H 0 1 N N N 27.169 -0.022 20.459 3.787 -1.225 1.030 H3 RTG 24 RTG HO3 HO3 H 0 1 N N N 28.062 -1.524 22.085 3.945 0.994 1.903 HO3 RTG 25 RTG H2 H2 H 0 1 N N N 26.706 -2.939 20.158 4.298 0.674 -0.520 H2 RTG 26 RTG HO2 HO2 H 0 1 N N N 24.845 -2.339 21.407 3.525 -0.517 -2.442 HO2 RTG 27 RTG H1 H1 H 0 1 N N N 25.073 -0.627 19.083 2.412 1.613 -1.862 H1 RTG 28 RTG HO1 HO1 H 0 1 N Y N 23.506 -2.539 19.932 1.585 2.921 -0.042 HO1 RTG 29 # # 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 RTG OAH PBA DOUB N N 1 RTG PBA OAI SING N N 2 RTG PBA O6 SING N N 3 RTG PBA OAJ SING N N 4 RTG O6 C6 SING N N 5 RTG C6 C5 SING N N 6 RTG C5 O5 SING N N 7 RTG C5 C4 SING N N 8 RTG O5 C1 SING N N 9 RTG C4 O4 SING N N 10 RTG C4 C3 SING N N 11 RTG C3 C2 SING N N 12 RTG C3 O3 SING N N 13 RTG C2 C1 SING N N 14 RTG C2 O2 SING N N 15 RTG C1 O1 SING N N 16 RTG OAI H6 SING N N 17 RTG OAJ H7 SING N N 18 RTG C6 H61 SING N N 19 RTG C6 H62 SING N N 20 RTG C5 H5 SING N N 21 RTG C4 H4 SING N N 22 RTG O4 HO4 SING N N 23 RTG C3 H3 SING N N 24 RTG O3 HO3 SING N N 25 RTG C2 H2 SING N N 26 RTG O2 HO2 SING N N 27 RTG C1 H1 SING N N 28 RTG O1 HO1 SING N N 29 # # 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 RTG SMILES ACDLabs 12.01 "O=P(O)(OCC1OC(C(C(C1O)O)O)O)O" RTG InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4-,5+,6+/m0/s1" RTG InChIKey InChI 1.03 NBSCHQHZLSJFNQ-DSOBHZJASA-N RTG SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1O[C@@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" RTG SMILES CACTVS 3.385 "O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" RTG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O" RTG SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)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 RTG "SYSTEMATIC NAME" ACDLabs 12.01 6-O-phosphono-alpha-L-idopyranose RTG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id RTG _pdbx_chem_comp_related.related_comp_id Z0F _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 RTG C1 Z0F C1 "Carbohydrate core" 2 RTG C2 Z0F C2 "Carbohydrate core" 3 RTG C3 Z0F C3 "Carbohydrate core" 4 RTG C4 Z0F C4 "Carbohydrate core" 5 RTG C5 Z0F C5 "Carbohydrate core" 6 RTG C6 Z0F C6 "Carbohydrate core" 7 RTG O1 Z0F O1 "Carbohydrate core" 8 RTG O2 Z0F O2 "Carbohydrate core" 9 RTG O3 Z0F O3 "Carbohydrate core" 10 RTG O4 Z0F O4 "Carbohydrate core" 11 RTG O5 Z0F O5 "Carbohydrate core" 12 RTG O6 Z0F O6 "Carbohydrate core" 13 RTG H1 Z0F H1 "Carbohydrate core" 14 RTG H2 Z0F H2 "Carbohydrate core" 15 RTG H3 Z0F H3 "Carbohydrate core" 16 RTG H4 Z0F H4 "Carbohydrate core" 17 RTG H5 Z0F H5 "Carbohydrate core" 18 RTG H61 Z0F H61 "Carbohydrate core" 19 RTG H62 Z0F H62 "Carbohydrate core" 20 RTG HO1 Z0F HO1 "Carbohydrate core" 21 RTG HO2 Z0F HO2 "Carbohydrate core" 22 RTG HO3 Z0F HO3 "Carbohydrate core" 23 RTG HO4 Z0F HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support RTG "CARBOHYDRATE ISOMER" L PDB ? RTG "CARBOHYDRATE RING" pyranose PDB ? RTG "CARBOHYDRATE ANOMER" alpha PDB ? RTG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RTG "Create component" 2020-02-25 RCSB RTG "Other modification" 2020-04-02 RCSB RTG "Initial release" 2020-07-29 RCSB ##