data_NTF # _chem_comp.id NTF _chem_comp.name "N-(trifluoroacetyl)-beta-D-glucopyranosylamine" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H12 F3 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE; N-(trifluoroacetyl)-beta-D-glucosylamine; N-(trifluoroacetyl)-D-glucosylamine; N-(trifluoroacetyl)-glucosylamine ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-12 _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 275.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NTF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WW3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NTF N-TRIFLURO-ACETYL-BETA-D-GLUCOPYRANOSYLAMINE PDB ? 2 NTF "N-(trifluoroacetyl)-beta-D-glucosylamine" PDB ? 3 NTF "N-(trifluoroacetyl)-D-glucosylamine" PDB ? 4 NTF "N-(trifluoroacetyl)-glucosylamine" PDB ? # # 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 NTF C1 C1 C 0 1 N N R 34.121 22.837 27.825 0.271 -0.252 0.112 C1 NTF 1 NTF N1 N1 N 0 1 N N N 35.440 23.109 28.376 -1.113 -0.360 -0.358 N1 NTF 2 NTF C2 C2 C 0 1 N N R 34.124 23.151 26.311 1.034 -1.525 -0.262 C2 NTF 3 NTF O2 O2 O 0 1 N N N 34.216 24.556 26.113 0.391 -2.658 0.326 O2 NTF 4 NTF C3 C3 C 0 1 N N S 32.867 22.624 25.603 2.470 -1.418 0.263 C3 NTF 5 NTF O3 O3 O 0 1 N N N 33.030 22.736 24.195 3.236 -2.530 -0.206 O3 NTF 6 NTF C4 C4 C 0 1 N N S 32.622 21.160 25.968 3.084 -0.112 -0.255 C4 NTF 7 NTF O4 O4 O 0 1 N N N 31.403 20.716 25.392 4.369 0.080 0.339 O4 NTF 8 NTF C5 C5 C 0 1 N N R 32.563 21.027 27.490 2.167 1.053 0.120 C5 NTF 9 NTF O5 O5 O 0 1 N N N 33.813 21.451 28.061 0.891 0.880 -0.495 O5 NTF 10 NTF C6 C6 C 0 1 N N N 32.353 19.594 27.933 2.789 2.366 -0.362 C6 NTF 11 NTF O6 O6 O 0 1 N N N 33.304 18.732 27.318 1.994 3.464 0.091 O6 NTF 12 NTF C7 C7 C 0 1 N N N 35.568 23.671 29.574 -2.115 0.176 0.367 C7 NTF 13 NTF O7 O7 O 0 1 N N N 34.606 24.035 30.252 -1.871 0.746 1.409 O7 NTF 14 NTF C8 C8 C 0 1 N N N 36.986 23.888 30.089 -3.538 0.065 -0.117 C8 NTF 15 NTF F1 F1 F 0 1 N N N 37.808 23.172 29.384 -4.391 0.692 0.798 F1 NTF 16 NTF F2 F2 F 0 1 N N N 37.287 25.125 29.993 -3.655 0.686 -1.365 F2 NTF 17 NTF F3 F3 F 0 1 N N N 37.015 23.499 31.333 -3.887 -1.284 -0.232 F3 NTF 18 NTF H1 H1 H 0 1 N N N 33.347 23.476 28.312 0.277 -0.131 1.195 H1 NTF 19 NTF HN1 HN1 H 0 1 N N N 36.316 22.896 27.900 -1.308 -0.816 -1.192 HN1 NTF 20 NTF H2 H2 H 0 1 N N N 35.007 22.634 25.868 1.049 -1.636 -1.346 H2 NTF 21 NTF HO2 HO2 H 0 1 N Y N 34.218 24.749 25.183 -0.509 -2.682 -0.026 HO2 NTF 22 NTF H3 H3 H 0 1 N N N 31.992 23.231 25.932 2.462 -1.412 1.352 H3 NTF 23 NTF HO3 HO3 H 0 1 N Y N 32.252 22.410 23.757 2.806 -3.328 0.133 HO3 NTF 24 NTF H4 H4 H 0 1 N N N 33.453 20.531 25.572 3.188 -0.163 -1.339 H4 NTF 25 NTF HO4 HO4 H 0 1 N Y N 31.251 19.806 25.619 4.912 -0.678 0.084 HO4 NTF 26 NTF H5 H5 H 0 1 N N N 31.707 21.655 27.831 2.046 1.086 1.202 H5 NTF 27 NTF H61 H61 H 0 1 N N N 31.307 19.254 27.749 2.828 2.371 -1.452 H61 NTF 28 NTF H62 H62 H 0 1 N N N 32.367 19.499 29.044 3.798 2.458 0.038 H62 NTF 29 NTF HO6 HO6 H 0 1 N Y N 33.172 17.833 27.596 2.420 4.269 -0.234 HO6 NTF 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 NTF C1 N1 SING N N 1 NTF C1 C2 SING N N 2 NTF C1 O5 SING N N 3 NTF C1 H1 SING N N 4 NTF N1 C7 SING N N 5 NTF N1 HN1 SING N N 6 NTF C2 O2 SING N N 7 NTF C2 C3 SING N N 8 NTF C2 H2 SING N N 9 NTF O2 HO2 SING N N 10 NTF C3 O3 SING N N 11 NTF C3 C4 SING N N 12 NTF C3 H3 SING N N 13 NTF O3 HO3 SING N N 14 NTF C4 O4 SING N N 15 NTF C4 C5 SING N N 16 NTF C4 H4 SING N N 17 NTF O4 HO4 SING N N 18 NTF C5 O5 SING N N 19 NTF C5 C6 SING N N 20 NTF C5 H5 SING N N 21 NTF C6 O6 SING N N 22 NTF C6 H61 SING N N 23 NTF C6 H62 SING N N 24 NTF O6 HO6 SING N N 25 NTF C7 O7 DOUB N N 26 NTF C7 C8 SING N N 27 NTF C8 F1 SING N N 28 NTF C8 F2 SING N N 29 NTF C8 F3 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 NTF SMILES ACDLabs 10.04 "O=C(NC1OC(C(O)C(O)C1O)CO)C(F)(F)F" NTF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O" NTF SMILES CACTVS 3.341 "OC[CH]1O[CH](NC(=O)C(F)(F)F)[CH](O)[CH](O)[CH]1O" NTF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)C(F)(F)F)O)O)O)O" NTF SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)NC(=O)C(F)(F)F)O)O)O)O" NTF InChI InChI 1.03 "InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-6-5(16)4(15)3(14)2(1-13)18-6/h2-6,13-16H,1H2,(H,12,17)/t2-,3-,4+,5-,6-/m1/s1" NTF InChIKey InChI 1.03 XMUBEPVSEUVEBW-VFUOTHLCSA-N # # 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 NTF "SYSTEMATIC NAME" ACDLabs 10.04 "N-(trifluoroacetyl)-beta-D-glucopyranosylamine" NTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,2,2-trifluoro-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide" # # 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 NTF "CARBOHYDRATE ISOMER" D PDB ? NTF "CARBOHYDRATE RING" pyranose PDB ? NTF "CARBOHYDRATE ANOMER" beta PDB ? NTF "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 NTF "Create component" 2005-01-12 RCSB NTF "Modify descriptor" 2011-06-04 RCSB NTF "Other modification" 2020-07-03 RCSB NTF "Modify name" 2020-07-17 RCSB NTF "Modify synonyms" 2020-07-17 RCSB NTF "Modify linking type" 2020-07-17 RCSB NTF "Modify leaving atom flag" 2020-07-17 RCSB ##