data_C76 # _chem_comp.id C76 _chem_comp.name "2,2,2-tris(fluoranyl)-N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 F3 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-trifluoroacetyl-D-glucosamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 275.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C76 _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 6JTK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C76 C1 C1 C 0 1 N N R 28.172 78.065 106.047 0.786 1.097 0.326 C1 C76 1 C76 C2 C2 C 0 1 N N R 29.578 77.775 106.395 0.201 -0.199 -0.242 C2 C76 2 C76 C3 C3 C 0 1 N N R 29.717 76.601 107.282 1.079 -1.378 0.189 C3 C76 3 C76 C4 C4 C 0 1 N N S 28.913 76.793 108.529 2.515 -1.131 -0.285 C4 C76 4 C76 C5 C5 C 0 1 N N R 27.443 77.038 108.199 3.010 0.201 0.284 C5 C76 5 C76 C6 C6 C 0 1 N N N 26.648 77.420 109.380 4.422 0.483 -0.233 C6 C76 6 C76 C7 C7 C 0 1 N N N 31.518 78.085 104.748 -2.200 0.201 -0.350 C7 C76 7 C76 C8 C8 C 0 1 N N N 32.012 77.875 103.321 -3.599 0.007 0.176 C8 C76 8 C76 N2 N1 N 0 1 N N N 30.200 77.625 105.053 -1.158 -0.388 0.270 N2 C76 9 C76 O1 O1 O 0 1 N N N 28.102 79.197 105.299 0.004 2.208 -0.119 O1 C76 10 C76 O3 O2 O 0 1 N N N 31.081 76.376 107.576 0.582 -2.583 -0.397 O3 C76 11 C76 O4 O3 O 0 1 N N N 29.062 75.713 109.436 3.358 -2.190 0.174 O4 C76 12 C76 O5 O4 O 0 1 N N N 27.263 78.088 107.258 2.132 1.250 -0.129 O5 C76 13 C76 O6 O5 O 0 1 N N N 26.871 78.711 109.866 4.929 1.666 0.388 O6 C76 14 C76 O7 O6 O 0 1 N N N 32.229 78.603 105.592 -2.012 0.888 -1.332 O7 C76 15 C76 F F1 F 0 1 N N N 33.277 77.582 103.373 -4.502 0.710 -0.628 F C76 16 C76 F01 F2 F 0 1 N N N 31.309 76.862 102.782 -3.919 -1.355 0.156 F01 C76 17 C76 F02 F3 F 0 1 N N N 31.809 79.033 102.581 -3.673 0.484 1.489 F02 C76 18 C76 H1 H1 H 0 1 N N N 27.827 77.227 105.424 0.773 1.056 1.415 H1 C76 19 C76 H2 H2 H 0 1 N N N 30.013 78.654 106.893 0.177 -0.141 -1.330 H2 C76 20 C76 H3 H3 H 0 1 N N N 29.316 75.724 106.753 1.062 -1.467 1.275 H3 C76 21 C76 H4 H4 H 0 1 N N N 29.286 77.705 109.018 2.537 -1.094 -1.374 H4 C76 22 C76 H5 H5 H 0 1 N N N 27.030 76.106 107.786 3.026 0.147 1.373 H5 C76 23 C76 H6 H6 H 0 1 N N N 25.584 77.338 109.113 5.071 -0.359 0.004 H6 C76 24 C76 H7 H7 H 0 1 N N N 26.879 76.710 110.188 4.391 0.625 -1.314 H7 C76 25 C76 H8 H8 H 0 1 N N N 29.671 77.181 104.330 -1.309 -0.937 1.055 H8 C76 26 C76 H9 H9 H 0 1 N N N 27.195 79.376 105.080 0.318 3.064 0.203 H9 C76 27 C76 H10 H10 H 0 1 N N N 31.162 75.620 108.146 1.092 -3.372 -0.166 H10 C76 28 C76 H11 H11 H 0 1 N N N 28.537 75.875 110.211 4.283 -2.099 -0.090 H11 C76 29 C76 H12 H12 H 0 1 N N N 26.318 78.865 110.623 5.823 1.906 0.106 H12 C76 30 # # 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 C76 F02 C8 SING N N 1 C76 F01 C8 SING N N 2 C76 C8 F SING N N 3 C76 C8 C7 SING N N 4 C76 C7 N2 SING N N 5 C76 C7 O7 DOUB N N 6 C76 N2 C2 SING N N 7 C76 O1 C1 SING N N 8 C76 C1 C2 SING N N 9 C76 C1 O5 SING N N 10 C76 C2 C3 SING N N 11 C76 O5 C5 SING N N 12 C76 C3 O3 SING N N 13 C76 C3 C4 SING N N 14 C76 C5 C4 SING N N 15 C76 C5 C6 SING N N 16 C76 C4 O4 SING N N 17 C76 C6 O6 SING N N 18 C76 C1 H1 SING N N 19 C76 C2 H2 SING N N 20 C76 C3 H3 SING N N 21 C76 C4 H4 SING N N 22 C76 C5 H5 SING N N 23 C76 C6 H6 SING N N 24 C76 C6 H7 SING N N 25 C76 N2 H8 SING N N 26 C76 O1 H9 SING N N 27 C76 O3 H10 SING N N 28 C76 O4 H11 SING N N 29 C76 O6 H12 SING N N 30 # # 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 C76 InChI InChI 1.03 "InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4-,5-,6-/m1/s1" C76 InChIKey InChI 1.03 ZXNYUXIMAXVSFN-QZABAPFNSA-N C76 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O" C76 SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O" C76 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C(F)(F)F)O)O)O" C76 SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(O1)O)NC(=O)C(F)(F)F)O)O)O" # _pdbx_chem_comp_identifier.comp_id C76 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C76 "Create component" 2019-04-12 PDBJ C76 "Initial release" 2020-05-13 RCSB C76 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C76 _pdbx_chem_comp_synonyms.name N-trifluoroacetyl-D-glucosamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##