data_2XY
# 
_chem_comp.id                                    2XY 
_chem_comp.name                                  N-[2-nitro-4-(trifluoromethyl)phenyl]morpholin-4-amine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H12 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-10-31 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        291.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2XY 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        3F1O 
_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 
2XY C4  C4  C 0  1 N N N 15.878 -40.801 11.435 ? ? ? C1  2XY 1  
2XY C1  C1  C 0  1 N N N 15.270 -43.136 11.180 ? ? ? C2  2XY 2  
2XY C2  C2  C 0  1 N N N 16.610 -43.372 10.484 ? ? ? C3  2XY 3  
2XY O2  O2  O -1 1 N N N 10.010 -40.879 13.218 ? ? ? O1  2XY 4  
2XY C3  C3  C 0  1 N N N 17.237 -41.134 10.834 ? ? ? C4  2XY 5  
2XY O3  O3  O 0  1 N N N 12.027 -40.927 13.263 ? ? ? O2  2XY 6  
2XY C5  C5  C 0  1 N N N 12.525 -41.456 10.598 ? ? ? C5  2XY 7  
2XY O1  O1  O 0  1 N N N 17.585 -42.481 10.985 ? ? ? O3  2XY 8  
2XY N1  N1  N 0  1 N N N 14.909 -41.765 10.980 ? ? ? N1  2XY 9  
2XY N2  N2  N 0  1 N N N 13.632 -41.493 11.515 ? ? ? N2  2XY 10 
2XY C6  C6  C 0  1 N N N 12.720 -41.641 9.292  ? ? ? C6  2XY 11 
2XY C7  C7  C 0  1 N N N 11.504 -41.697 8.393  ? ? ? C7  2XY 12 
2XY C8  C8  C 0  1 N N N 10.302 -41.543 8.930  ? ? ? C8  2XY 13 
2XY C9  C9  C 0  1 N N N 9.051  -41.571 8.069  ? ? ? C9  2XY 14 
2XY F2  F2  F 0  1 N N N 8.088  -40.795 8.643  ? ? ? F1  2XY 15 
2XY F3  F3  F 0  1 N N N 8.625  -42.849 7.905  ? ? ? F2  2XY 16 
2XY F1  F1  F 0  1 N N N 9.319  -41.040 6.877  ? ? ? F3  2XY 17 
2XY C10 C10 C 0  1 N N N 10.096 -41.305 10.422 ? ? ? C10 2XY 18 
2XY C11 C11 C 0  1 N N N 11.148 -41.279 11.201 ? ? ? C11 2XY 19 
2XY N3  N3  N 1  1 N N N 11.037 -41.100 12.654 ? ? ? N3  2XY 20 
2XY H4  H4  H 0  1 N N N 15.943 -40.834 12.533 ? ? ? H1  2XY 21 
2XY H4A H4A H 0  1 N N N 15.572 -39.793 11.119 ? ? ? H2  2XY 22 
2XY H1  H1  H 0  1 N N N 14.501 -43.795 10.750 ? ? ? H3  2XY 23 
2XY H1A H1A H 0  1 N N N 15.351 -43.359 12.254 ? ? ? H4  2XY 24 
2XY H2  H2  H 0  1 N N N 16.936 -44.406 10.668 ? ? ? H5  2XY 25 
2XY H2A H2A H 0  1 N N N 16.488 -43.201 9.404  ? ? ? H6  2XY 26 
2XY H3  H3  H 0  1 N N N 17.206 -40.903 9.759  ? ? ? H7  2XY 27 
2XY H3A H3A H 0  1 N N N 17.991 -40.535 11.366 ? ? ? H8  2XY 28 
2XY HN2 HN2 H 0  1 N N N 13.683 -40.592 11.946 ? ? ? H9  2XY 29 
2XY H6  H6  H 0  1 N N N 13.716 -41.748 8.888  ? ? ? H10 2XY 30 
2XY H7  H7  H 0  1 N N N 11.614 -41.860 7.331  ? ? ? H11 2XY 31 
2XY H10 H10 H 0  1 N N N 9.105  -41.161 10.827 ? ? ? H12 2XY 32 
# 
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 
2XY C4  C3  SING N N 1  
2XY C4  N1  SING N N 2  
2XY C4  H4  SING N N 3  
2XY C4  H4A SING N N 4  
2XY C1  C2  SING N N 5  
2XY C1  N1  SING N N 6  
2XY C1  H1  SING N N 7  
2XY C1  H1A SING N N 8  
2XY C2  O1  SING N N 9  
2XY C2  H2  SING N N 10 
2XY C2  H2A SING N N 11 
2XY O2  N3  SING N N 12 
2XY C3  O1  SING N N 13 
2XY C3  H3  SING N N 14 
2XY C3  H3A SING N N 15 
2XY O3  N3  DOUB N N 16 
2XY C5  N2  SING N N 17 
2XY C5  C6  DOUB N N 18 
2XY C5  C11 SING N N 19 
2XY N1  N2  SING N N 20 
2XY N2  HN2 SING N N 21 
2XY C6  C7  SING N N 22 
2XY C6  H6  SING N N 23 
2XY C7  C8  DOUB N N 24 
2XY C7  H7  SING N N 25 
2XY C8  C9  SING N N 26 
2XY C8  C10 SING N N 27 
2XY C9  F2  SING N N 28 
2XY C9  F3  SING N N 29 
2XY C9  F1  SING N N 30 
2XY C10 C11 DOUB N N 31 
2XY C10 H10 SING N N 32 
2XY C11 N3  SING N N 33 
# 
