data_BEK
# 
_chem_comp.id                                    BEK 
_chem_comp.name                                  2,3,5,6-TETRAFLUORO-4-METHOXY-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F4 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-12-13 
_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                        223.124 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BEK 
_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        1KJR 
_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 
BEK C1  C1  C 0 1 N N N 2.659 -8.288  1.589  -0.000 -0.075 -2.619 C1  BEK 1  
BEK O   O   O 0 1 N N N 2.535 -7.644  2.772  0.000  0.933  -3.299 O   BEK 2  
BEK N   N   N 0 1 N N N 1.468 -8.587  0.986  -0.001 -1.286 -3.210 N   BEK 3  
BEK C2  C2  C 0 1 Y N N 3.787 -8.755  0.903  0.000  0.027  -1.149 C2  BEK 4  
BEK C3  C3  C 0 1 Y N N 4.717 -9.522  1.703  -1.211 0.077  -0.448 C3  BEK 5  
BEK C7  C7  C 0 1 Y N N 4.060 -8.489  -0.551 1.211  0.075  -0.448 C7  BEK 6  
BEK F3  F3  F 0 1 N N N 4.502 -9.723  2.851  -2.383 0.031  -1.118 F3  BEK 7  
BEK F7  F7  F 0 1 N N N 3.316 -7.861  -1.235 2.383  0.028  -1.118 F7  BEK 8  
BEK C4  C4  C 0 1 Y N N 5.901 -10.033 1.104  -1.205 0.174  0.929  C4  BEK 9  
BEK C6  C6  C 0 1 Y N N 5.270 -9.010  -1.141 1.205  0.178  0.928  C6  BEK 10 
BEK C5  C5  C 0 1 Y N N 6.222 -9.797  -0.316 0.000  0.222  1.620  C5  BEK 11 
BEK F4  F4  F 0 1 N N N 6.587 -10.612 1.744  -2.373 0.222  1.607  F4  BEK 12 
BEK F6  F6  F 0 1 N N N 5.467 -8.814  -2.216 2.373  0.224  1.606  F6  BEK 13 
BEK O5  O5  O 0 1 N N N 7.225 -10.261 -0.676 0.000  0.318  2.975  O5  BEK 14 
BEK C8  C8  C 0 1 N N N 7.841 -10.218 -1.947 -0.000 -1.017 3.483  C8  BEK 15 
BEK HN1 1HN H 0 1 N N N 0.646 -8.246  1.485  -0.001 -1.354 -4.177 HN1 BEK 16 
BEK HN2 2HN H 0 1 N N N 1.561 -9.072  0.093  -0.002 -2.090 -2.667 HN2 BEK 17 
BEK H81 1H8 H 0 1 N N N 8.803 -10.663 -2.292 -0.000 -0.991 4.573  H81 BEK 18 
BEK H82 2H8 H 0 1 N N N 7.071 -10.605 -2.655 -0.891 -1.539 3.132  H82 BEK 19 
BEK H83 3H8 H 0 1 N N N 7.917 -9.133  -2.195 0.888  -1.540 3.132  H83 BEK 20 
# 
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 
BEK C1 O   DOUB N N 1  
BEK C1 N   SING N N 2  
BEK C1 C2  SING N N 3  
BEK N  HN1 SING N N 4  
BEK N  HN2 SING N N 5  
BEK C2 C3  DOUB Y N 6  
BEK C2 C7  SING Y N 7  
BEK C3 F3  SING N N 8  
BEK C3 C4  SING Y N 9  
BEK C7 F7  SING N N 10 
BEK C7 C6  DOUB Y N 11 
BEK C4 C5  DOUB Y N 12 
BEK C4 F4  SING N N 13 
BEK C6 C5  SING Y N 14 
BEK C6 F6  SING N N 15 
BEK C5 O5  SING N N 16 
BEK O5 C8  SING N N 17 
BEK C8 H81 SING N N 18 
BEK C8 H82 SING N N 19 
BEK C8 H83 SING N N 20 
# 
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 
BEK SMILES           ACDLabs              10.04 Fc1c(F)c(c(F)c(F)c1OC)C(=O)N                                                     
BEK InChI            InChI                1.02b InChI=1/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)/f/h13H2 
BEK InChIKey         InChI                1.02b JTXPTSGPUNTKSM-DLGLGFIGCB                                                        
BEK SMILES_CANONICAL CACTVS               3.341 COc1c(F)c(F)c(C(N)=O)c(F)c1F                                                     
BEK SMILES           CACTVS               3.341 COc1c(F)c(F)c(C(N)=O)c(F)c1F                                                     
BEK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1c(c(c(c(c1F)F)C(=O)N)F)F                                                     
BEK SMILES           "OpenEye OEToolkits" 1.5.0 COc1c(c(c(c(c1F)F)C(=O)N)F)F                                                     
# 
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 
BEK "SYSTEMATIC NAME" ACDLabs              10.04 2,3,5,6-tetrafluoro-4-methoxybenzamide  
BEK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3,5,6-tetrafluoro-4-methoxy-benzamide 
# 
