data_TT7 # _chem_comp.id TT7 _chem_comp.name 4-O-phosphono-beta-D-fructofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H13 O9 P" _chem_comp.mon_nstd_parent_comp_id FRU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-30 _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 TT7 _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 4ZEB _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 TT7 O2 O2 O 0 1 N Y N 33.124 26.391 34.752 2.620 0.962 -1.389 O2 TT7 1 TT7 C2 C2 C 0 1 N N R 32.733 26.198 33.351 2.205 0.554 -0.084 C2 TT7 2 TT7 C1 C1 C 0 1 N N N 32.515 27.546 32.683 3.247 0.986 0.950 C1 TT7 3 TT7 O1 O1 O 0 1 N N N 33.262 28.625 33.168 4.507 0.390 0.632 O1 TT7 4 TT7 C3 C3 C 0 1 N N S 33.889 25.481 32.685 0.838 1.188 0.253 C3 TT7 5 TT7 O3 O3 O 0 1 N N N 35.163 25.926 33.094 0.586 2.325 -0.575 O3 TT7 6 TT7 O5 O5 O 0 1 N N N 31.665 25.303 33.169 2.044 -0.868 -0.047 O5 TT7 7 TT7 C5 C5 C 0 1 N N R 32.184 24.023 32.915 0.697 -1.200 0.324 C5 TT7 8 TT7 C6 C6 C 0 1 N N N 31.678 23.048 33.919 0.225 -2.438 -0.441 C6 TT7 9 TT7 O6 O6 O 0 1 N N N 30.291 22.866 33.890 0.982 -3.575 -0.022 O6 TT7 10 TT7 C4 C4 C 0 1 N N S 33.659 24.139 32.996 -0.149 0.035 -0.077 C4 TT7 11 TT7 O4 O4 O 0 1 N N N 34.220 23.309 31.976 -1.333 0.128 0.718 O4 TT7 12 TT7 OP1 OP1 O 0 1 N N N 36.278 22.217 30.997 -2.825 1.473 -0.810 OP1 TT7 13 TT7 P4 P4 P 0 1 N N N 35.369 22.188 32.194 -2.804 0.294 0.084 P4 TT7 14 TT7 OP2 OP2 O 0 1 N N N 36.150 22.436 33.443 -3.177 -1.026 -0.759 OP2 TT7 15 TT7 H11 H12 H 0 1 N N N 32.755 27.430 31.616 3.345 2.071 0.937 H11 TT7 16 TT7 H12 H11 H 0 1 N N N 31.451 27.803 32.794 2.932 0.661 1.941 H12 TT7 17 TT7 HO1 HO1 H 0 1 N Y N 33.043 29.408 32.677 5.217 0.621 1.247 HO1 TT7 18 TT7 H3 H3 H 0 1 N N N 33.790 25.624 31.599 0.784 1.455 1.308 H3 TT7 19 TT7 HO3 HO3 H 0 1 N Y N 35.833 25.433 32.636 1.230 3.038 -0.470 HO3 TT7 20 TT7 H5 H5 H 0 1 N N N 31.900 23.686 31.907 0.632 -1.371 1.398 H5 TT7 21 TT7 H61 H61 H 0 1 N N N 32.158 22.077 33.729 -0.832 -2.610 -0.237 H61 TT7 22 TT7 H62 H62 H 0 1 N N N 31.959 23.406 34.920 0.367 -2.281 -1.510 H62 TT7 23 TT7 HO6 HO6 H 0 1 N Y N 30.040 22.234 34.554 0.736 -4.398 -0.467 HO6 TT7 24 TT7 H4 H4 H 0 1 N N N 34.026 23.868 33.997 -0.392 0.017 -1.139 H4 TT7 25 TT7 HOP2 HOP2 H 0 0 N N N 37.066 22.562 33.225 -3.182 -1.839 -0.236 HOP2 TT7 26 TT7 HO2 HO2 H 0 1 N Y N 33.847 27.005 34.798 3.470 0.593 -1.665 HO2 TT7 27 TT7 OP3 OP3 O 0 1 N Y N 34.634 20.785 32.354 -3.878 0.497 1.266 OP3 TT7 28 TT7 HOP3 HOP3 H 0 0 N Y N 34.904 20.204 31.653 -4.788 0.604 0.957 HOP3 TT7 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 TT7 O2 C2 SING N N 1 TT7 C2 O5 SING N N 2 TT7 C2 C1 SING N N 3 TT7 C2 C3 SING N N 4 TT7 C1 O1 SING N N 5 TT7 C3 C4 SING N N 6 TT7 C3 O3 SING N N 7 TT7 O5 C5 SING N N 8 TT7 C5 C4 SING N N 9 TT7 C5 C6 SING N N 10 TT7 C6 O6 SING N N 11 TT7 C4 O4 SING N N 12 TT7 O4 P4 SING N N 13 TT7 OP1 P4 DOUB N N 14 TT7 P4 OP2 SING N N 15 TT7 C1 H11 SING N N 16 TT7 C1 H12 SING N N 17 TT7 O1 HO1 SING N N 18 TT7 C3 H3 SING N N 19 TT7 O3 HO3 SING N N 20 TT7 C5 H5 SING N N 21 TT7 C6 H61 SING N N 22 TT7 C6 H62 SING N N 23 TT7 O6 HO6 SING N N 24 TT7 C4 H4 SING N N 25 TT7 OP2 HOP2 SING N N 26 TT7 O2 HO2 SING N N 27 TT7 P4 OP3 SING N N 28 TT7 OP3 HOP3 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 TT7 SMILES ACDLabs 12.01 "OC1(OC(C(C1O)OP(=O)(O)O)CO)CO" TT7 InChI InChI 1.03 "InChI=1S/C6H13O9P/c7-1-3-4(15-16(11,12)13)5(9)6(10,2-8)14-3/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1" TT7 InChIKey InChI 1.03 IPJUIZZQMKRPQG-ARQDHWQXSA-N TT7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[P](O)(O)=O" TT7 SMILES CACTVS 3.385 "OC[CH]1O[C](O)(CO)[CH](O)[CH]1O[P](O)(O)=O" TT7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)OP(=O)(O)O)O" TT7 SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(O1)(CO)O)O)OP(=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 TT7 "SYSTEMATIC NAME" ACDLabs 12.01 4-O-phosphono-beta-D-fructofuranose TT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{S},5~{R})-2,5-bis(hydroxymethyl)-4,5-bis(oxidanyl)oxolan-3-yl] dihydrogen phosphate" # _pdbx_chem_comp_related.comp_id TT7 _pdbx_chem_comp_related.related_comp_id FRU _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 TT7 C1 FRU C1 "Carbohydrate core" 2 TT7 C2 FRU C2 "Carbohydrate core" 3 TT7 C3 FRU C3 "Carbohydrate core" 4 TT7 C4 FRU C4 "Carbohydrate core" 5 TT7 C5 FRU C5 "Carbohydrate core" 6 TT7 C6 FRU C6 "Carbohydrate core" 7 TT7 O1 FRU O1 "Carbohydrate core" 8 TT7 O2 FRU O2 "Carbohydrate core" 9 TT7 O3 FRU O3 "Carbohydrate core" 10 TT7 O4 FRU O4 "Carbohydrate core" 11 TT7 O5 FRU O5 "Carbohydrate core" 12 TT7 O6 FRU O6 "Carbohydrate core" 13 TT7 H12 FRU H12 "Carbohydrate core" 14 TT7 H11 FRU H11 "Carbohydrate core" 15 TT7 H3 FRU H3 "Carbohydrate core" 16 TT7 H4 FRU H4 "Carbohydrate core" 17 TT7 H5 FRU H5 "Carbohydrate core" 18 TT7 H61 FRU H61 "Carbohydrate core" 19 TT7 H62 FRU H62 "Carbohydrate core" 20 TT7 HO1 FRU HO1 "Carbohydrate core" 21 TT7 HO2 FRU HO2 "Carbohydrate core" 22 TT7 HO3 FRU HO3 "Carbohydrate core" 23 TT7 HO6 FRU HO6 "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 TT7 "CARBOHYDRATE ISOMER" D PDB ? TT7 "CARBOHYDRATE RING" furanose PDB ? TT7 "CARBOHYDRATE ANOMER" beta PDB ? TT7 "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose 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 TT7 "Create component" 2020-03-30 RCSB TT7 "Modify atom id" 2020-05-22 RCSB TT7 "Modify atom id" 2020-07-17 RCSB TT7 "Modify component atom id" 2020-07-17 RCSB TT7 "Initial release" 2020-07-29 RCSB ##