data_TW7 # _chem_comp.id TW7 _chem_comp.name "2-deoxy-2,2-difluoro-alpha-D-arabino-hexopyranosyl fluoride" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C6 H9 F3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-01 _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 202.128 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TW7 _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 4U2Z _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 TW7 C1 C1 C 0 1 N N R 25.073 -30.246 281.810 0.439 1.525 0.025 C1 TW7 1 TW7 C2 C2 C 0 1 N N N 23.933 -30.067 280.812 1.442 0.394 0.265 C2 TW7 2 TW7 F1 F1 F 0 1 N N N 24.923 -31.347 282.530 0.365 1.801 -1.345 F1 TW7 3 TW7 F21 F21 F 0 1 N N N 23.970 -28.802 280.339 1.556 0.154 1.638 F21 TW7 4 TW7 F22 F22 F 0 1 N N N 22.762 -30.157 281.506 2.690 0.758 -0.252 F22 TW7 5 TW7 O4 O4 O 0 1 N N N 25.484 -32.150 278.114 -0.953 -2.359 -0.623 O4 TW7 6 TW7 C3 C3 C 0 1 N N S 24.028 -31.036 279.690 0.948 -0.874 -0.439 C3 TW7 7 TW7 C4 C4 C 0 1 N N S 25.329 -31.001 278.980 -0.452 -1.219 0.079 C4 TW7 8 TW7 C5 C5 C 0 1 N N R 26.502 -31.096 279.975 -1.382 -0.026 -0.154 C5 TW7 9 TW7 C6 C6 C 0 1 N N N 27.818 -30.827 279.229 -2.767 -0.340 0.415 C6 TW7 10 TW7 O3 O3 O 0 1 N N N 22.944 -30.766 278.716 1.842 -1.954 -0.161 O3 TW7 11 TW7 O5 O5 O 0 1 N N N 26.380 -30.188 281.097 -0.849 1.127 0.501 O5 TW7 12 TW7 O6 O6 O 0 1 N N N 27.963 -29.379 279.052 -3.666 0.725 0.096 O6 TW7 13 TW7 H1 H1 H 0 1 N N N 25.038 -29.374 282.480 0.764 2.418 0.558 H1 TW7 14 TW7 H3 H3 H 0 1 N N N 23.883 -32.048 280.096 0.907 -0.702 -1.514 H3 TW7 15 TW7 H4 H4 H 0 1 N N N 25.418 -30.069 278.403 -0.402 -1.441 1.145 H4 TW7 16 TW7 H5 H5 H 0 1 N N N 26.536 -32.128 280.354 -1.463 0.169 -1.223 H5 TW7 17 TW7 H61 H61 H 0 1 N N N 27.795 -31.321 278.246 -3.136 -1.269 -0.019 H61 TW7 18 TW7 H62 H62 H 0 1 N N N 28.663 -31.216 279.815 -2.700 -0.446 1.498 H62 TW7 19 TW7 HO3 HO3 H 0 1 N Y N 22.105 -30.786 279.161 2.749 -1.800 -0.457 HO3 TW7 20 TW7 HO6 HO6 H 0 1 N Y N 28.773 -29.195 278.591 -4.565 0.592 0.426 HO6 TW7 21 TW7 HO4 HO4 H 0 1 N Y N 26.324 -32.103 277.672 -0.409 -3.152 -0.523 HO4 TW7 22 # # 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 TW7 O4 C4 SING N N 1 TW7 O3 C3 SING N N 2 TW7 C4 C3 SING N N 3 TW7 C4 C5 SING N N 4 TW7 O6 C6 SING N N 5 TW7 C6 C5 SING N N 6 TW7 C3 C2 SING N N 7 TW7 C5 O5 SING N N 8 TW7 F21 C2 SING N N 9 TW7 C2 F22 SING N N 10 TW7 C2 C1 SING N N 11 TW7 O5 C1 SING N N 12 TW7 C1 F1 SING N N 13 TW7 C1 H1 SING N N 14 TW7 C3 H3 SING N N 15 TW7 C4 H4 SING N N 16 TW7 C5 H5 SING N N 17 TW7 C6 H61 SING N N 18 TW7 C6 H62 SING N N 19 TW7 O3 HO3 SING N N 20 TW7 O6 HO6 SING N N 21 TW7 O4 HO4 SING N N 22 # # 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 TW7 SMILES ACDLabs 12.01 "C1(F)C(F)(F)C(C(O)C(O1)CO)O" TW7 InChI InChI 1.03 "InChI=1S/C6H9F3O4/c7-5-6(8,9)4(12)3(11)2(1-10)13-5/h2-5,10-12H,1H2/t2-,3-,4+,5+/m1/s1" TW7 InChIKey InChI 1.03 RMSFNMADPLSBKL-MBMOQRBOSA-N TW7 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](F)C(F)(F)[C@@H](O)[C@@H]1O" TW7 SMILES CACTVS 3.385 "OC[CH]1O[CH](F)C(F)(F)[CH](O)[CH]1O" TW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H](C([C@H](O1)F)(F)F)O)O)O" TW7 SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(C(O1)F)(F)F)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 TW7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-deoxy-2,2-difluoro-alpha-D-arabino-hexopyranosyl fluoride" TW7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S},4~{S},6~{R})-5,5,6-tris(fluoranyl)-2-(hydroxymethyl)oxane-3,4-diol" # # 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 TW7 "CARBOHYDRATE ISOMER" D PDB ? TW7 "CARBOHYDRATE RING" pyranose PDB ? TW7 "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 TW7 "Create component" 2020-04-01 RCSB TW7 "Initial release" 2020-07-29 RCSB ##