data_NTF
# 
_chem_comp.id                                    NTF 
_chem_comp.name                                  N-TRIFLURO-ACETYL-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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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_
_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 N 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 N 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 N 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 1H6 H 0 1 N N N 31.307 19.254 27.749 2.828  2.371  -1.452 H61 NTF 28 
NTF H62 2H6 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 N 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 InChI            InChI                1.02b InChI=1/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/f/h12H 
NTF InChIKey         InChI                1.02b XMUBEPVSEUVEBW-GDOBTVBODF                                                                                                 
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                                                                                     
# 
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 
# 
