data_260
# 
_chem_comp.id                                    260 
_chem_comp.name                                  2-(bromomethyl)-1,3-difluorobenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Br F2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-02 
_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                        207.015 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     260 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2RB0 
_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 
260 BRAC BRAC BR 0 0 N N N -24.239 24.118 -0.927 -2.070 0.001  0.303  BRAC 260 1  
260 CAG  CAG  C  0 1 N N N -22.570 24.099 -1.943 -0.697 0.003  -1.104 CAG  260 2  
260 CAJ  CAJ  C  0 1 Y N N -22.574 25.096 -3.112 0.671  0.001  -0.471 CAJ  260 3  
260 CAH  CAH  C  0 1 Y N N -23.278 24.842 -4.294 1.298  -1.199 -0.182 CAH  260 4  
260 FAA  FAA  F  0 1 N N N -23.974 23.701 -4.415 0.686  -2.368 -0.468 FAA  260 5  
260 CAE  CAE  C  0 1 Y N N -23.277 25.747 -5.359 2.555  -1.200 0.399  CAE  260 6  
260 CAD  CAD  C  0 1 Y N N -22.567 26.937 -5.262 3.182  -0.003 0.692  CAD  260 7  
260 CAF  CAF  C  0 1 Y N N -21.857 27.212 -4.098 2.557  1.195  0.404  CAF  260 8  
260 CAI  CAI  C  0 1 Y N N -21.861 26.297 -3.044 1.302  1.198  -0.182 CAI  260 9  
260 FAB  FAB  F  0 1 N N N -21.168 26.584 -1.932 0.693  2.369  -0.468 FAB  260 10 
260 HAG1 HAG1 H  0 0 N N N -21.747 24.365 -1.263 -0.811 -0.886 -1.725 HAG1 260 11 
260 HAG2 HAG2 H  0 0 N N N -22.448 23.091 -2.365 -0.810 0.894  -1.721 HAG2 260 12 
260 HAE  HAE  H  0 1 N N N -23.829 25.521 -6.259 3.045  -2.135 0.624  HAE  260 13 
260 HAD  HAD  H  0 1 N N N -22.566 27.641 -6.081 4.162  -0.005 1.146  HAD  260 14 
260 HAF  HAF  H  0 1 N N N -21.302 28.134 -4.010 3.048  2.129  0.633  HAF  260 15 
# 
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 
260 BRAC CAG  SING N N 1  
260 CAG  CAJ  SING N N 2  
260 CAJ  CAH  DOUB N N 3  
260 CAJ  CAI  SING N N 4  
260 CAH  FAA  SING Y N 5  
260 CAH  CAE  SING Y N 6  
260 CAE  CAD  DOUB N N 7  
260 CAD  CAF  SING Y N 8  
260 CAF  CAI  DOUB Y N 9  
260 CAI  FAB  SING N N 10 
260 CAG  HAG1 SING Y N 11 
260 CAG  HAG2 SING N N 12 
260 CAE  HAE  SING Y N 13 
260 CAD  HAD  SING N N 14 
260 CAF  HAF  SING N N 15 
# 
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 
260 SMILES           ACDLabs              10.04 BrCc1c(F)cccc1F                                    
260 InChI            InChI                1.02b InChI=1/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2 
260 InChIKey         InChI                1.02b LSXJPJGBWSZHTM-UHFFFAOYAQ                          
260 SMILES_CANONICAL CACTVS               3.341 Fc1cccc(F)c1CBr                                    
260 SMILES           CACTVS               3.341 Fc1cccc(F)c1CBr                                    
260 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)CBr)F                                
260 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)F)CBr)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 
260 "SYSTEMATIC NAME" ACDLabs              10.04 2-(bromomethyl)-1,3-difluorobenzene  
260 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(bromomethyl)-1,3-difluoro-benzene 
# 
