data_FNG
# 
_chem_comp.id                                    FNG 
_chem_comp.name                                  5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-05-09 
_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                        344.274 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     FNG 
_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        1LLR 
_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 
FNG C1   C1   C 0  1 N N R -10.973 19.757 2.094  -1.453 0.058  -0.938 C1   FNG 1  
FNG O1   O1   O 0  1 N N N -12.370 20.008 2.083  -0.683 1.107  -0.349 O1   FNG 2  
FNG C2   C2   C 0  1 N N R -10.793 18.512 2.904  -2.818 0.605  -1.362 C2   FNG 3  
FNG O2   O2   O 0  1 N N N -11.551 17.393 2.336  -2.638 1.638  -2.333 O2   FNG 4  
FNG C3   C3   C 0  1 N N S -11.174 18.810 4.404  -3.532 1.176  -0.133 C3   FNG 5  
FNG O3   O3   O 0  1 N N N -10.788 17.633 5.174  -4.865 1.555  -0.482 O3   FNG 6  
FNG C4   C4   C 0  1 N N R -10.379 19.962 4.960  -3.572 0.097  0.955  C4   FNG 7  
FNG O4   O4   O 0  1 N N N -8.964  19.635 5.029  -4.400 -0.986 0.526  O4   FNG 8  
FNG C5   C5   C 0  1 N N R -10.618 21.123 4.065  -2.151 -0.413 1.204  C5   FNG 9  
FNG O5   O5   O 0  1 N N N -10.285 20.828 2.692  -1.629 -0.992 0.011  O5   FNG 10 
FNG C6   C6   C 0  1 N N N -9.738  22.362 4.416  -2.177 -1.467 2.313  C6   FNG 11 
FNG O6   O6   O 0  1 N N N -10.157 23.423 3.558  -0.840 -1.854 2.634  O6   FNG 12 
FNG C7   C7   C 0  1 Y N N -12.796 21.070 1.237  0.602  0.666  -0.290 C7   FNG 13 
FNG C12  C12  C 0  1 Y N N -12.869 22.339 1.801  1.610  1.522  0.133  C12  FNG 14 
FNG C11  C11  C 0  1 Y N N -13.307 23.331 0.923  2.919  1.079  0.194  C11  FNG 15 
FNG C10  C10  C 0  1 Y N N -13.646 23.088 -0.410 3.230  -0.219 -0.159 C10  FNG 16 
FNG C9   C9   C 0  1 Y N N -13.538 21.768 -0.880 2.223  -1.084 -0.590 C9   FNG 17 
FNG C8   C8   C 0  1 Y N N -13.125 20.725 -0.075 0.904  -0.636 -0.652 C8   FNG 18 
FNG N16  N16  N 1  1 N N N -13.318 24.722 1.441  3.988  1.997  0.646  N16  FNG 19 
FNG O17  O17  O 0  1 N N N -13.789 25.522 0.679  5.141  1.609  0.700  O17  FNG 20 
FNG O18  O18  O -1 1 N N N -13.117 24.849 2.666  3.715  3.141  0.962  O18  FNG 21 
FNG C13  C13  C 0  1 N N N -13.937 21.483 -2.300 2.554  -2.473 -0.975 C13  FNG 22 
FNG N15  N15  N 0  1 N N N -14.560 22.408 -2.867 3.830  -2.904 -0.914 N15  FNG 23 
FNG O14  O14  O 0  1 N N N -13.667 20.403 -2.776 1.675  -3.226 -1.345 O14  FNG 24 
FNG H11  1H1  H 0  1 N N N -10.569 19.643 1.061  -0.930 -0.328 -1.813 H11  FNG 25 
FNG H21  1H2  H 0  1 N N N -9.723  18.198 2.876  -3.416 -0.199 -1.791 H21  FNG 26 
FNG HO21 1HO2 H 0  0 N N N -11.437 16.603 2.850  -2.186 1.236  -3.088 HO21 FNG 27 
FNG H31  1H3  H 0  1 N N N -12.261 19.053 4.461  -2.989 2.046  0.235  H31  FNG 28 
FNG HO31 1HO3 H 0  0 N N N -11.018 17.813 6.078  -4.792 2.234  -1.167 HO31 FNG 29 
FNG H41  1H4  H 0  1 N N N -10.700 20.197 6.002  -3.975 0.521  1.874  H41  FNG 30 
FNG HO41 1HO4 H 0  0 N N N -8.462  20.362 5.380  -5.284 -0.622 0.380  HO41 FNG 31 
FNG H51  1H5  H 0  1 N N N -11.702 21.341 4.205  -1.517 0.419  1.511  H51  FNG 32 
FNG H61  1H6  H 0  1 N N N -8.644  22.155 4.356  -2.658 -1.051 3.198  H61  FNG 33 
FNG H62  2H6  H 0  1 N N N -9.771  22.632 5.497  -2.736 -2.339 1.972  H62  FNG 34 
FNG HO61 1HO6 H 0  0 N N N -9.621  24.178 3.772  -0.902 -2.518 3.334  HO61 FNG 35 
FNG H121 1H12 H 0  0 N N N -12.603 22.541 2.852  1.372  2.537  0.415  H121 FNG 36 
FNG H101 1H10 H 0  0 N N N -13.986 23.907 -1.066 4.253  -0.561 -0.110 H101 FNG 37 
FNG H81  1H8  H 0  1 N N N -13.062 19.691 -0.453 0.120  -1.302 -0.982 H81  FNG 38 
FNG H151 1H15 H 0  0 N N N -14.831 22.215 -3.831 4.046  -3.815 -1.166 H151 FNG 39 
FNG H152 2H15 H 0  0 N N N -14.787 23.318 -2.466 4.531  -2.301 -0.622 H152 FNG 40 
# 
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 
FNG C1  O1   SING N N 1  
FNG C1  C2   SING N N 2  
FNG C1  O5   SING N N 3  
FNG C1  H11  SING N N 4  
FNG O1  C7   SING N N 5  
FNG C2  O2   SING N N 6  
FNG C2  C3   SING N N 7  
FNG C2  H21  SING N N 8  
FNG O2  HO21 SING N N 9  
FNG C3  O3   SING N N 10 
FNG C3  C4   SING N N 11 
FNG C3  H31  SING N N 12 
FNG O3  HO31 SING N N 13 
FNG C4  O4   SING N N 14 
FNG C4  C5   SING N N 15 
FNG C4  H41  SING N N 16 
FNG O4  HO41 SING N N 17 
FNG C5  O5   SING N N 18 
FNG C5  C6   SING N N 19 
FNG C5  H51  SING N N 20 
FNG C6  O6   SING N N 21 
FNG C6  H61  SING N N 22 
FNG C6  H62  SING N N 23 
FNG O6  HO61 SING N N 24 
FNG C7  C12  DOUB Y N 25 
FNG C7  C8   SING Y N 26 
FNG C12 C11  SING Y N 27 
FNG C12 H121 SING N N 28 
FNG C11 C10  DOUB Y N 29 
FNG C11 N16  SING N N 30 
FNG C10 C9   SING Y N 31 
FNG C10 H101 SING N N 32 
FNG C9  C8   DOUB Y N 33 
FNG C9  C13  SING N N 34 
FNG C8  H81  SING N N 35 
FNG N16 O17  DOUB N N 36 
FNG N16 O18  SING N N 37 
FNG C13 N15  SING N N 38 
FNG C13 O14  DOUB N N 39 
FNG N15 H151 SING N N 40 
FNG N15 H152 SING N N 41 
# 
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 
FNG SMILES           ACDLabs              10.04 [O-][N+](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)N)c2                                                                                                          
FNG InChI            InChI                1.02b InChI=1/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1/f/h14H2 
FNG InChIKey         InChI                1.02b BYSXBFJVGIOFBO-MWXMRDREDK                                                                                                                                   
FNG SMILES_CANONICAL CACTVS               3.341 NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(c1)[N+]([O-])=O                                                                                      
FNG SMILES           CACTVS               3.341 NC(=O)c1cc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(c1)[N+]([O-])=O                                                                                           
FNG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N                                                                                  
FNG SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)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 
FNG "SYSTEMATIC NAME" ACDLabs              10.04 3-(alpha-D-galactopyranosyloxy)-5-nitrobenzamide                                      
FNG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzamide 
# 
