data_36E
# 
_chem_comp.id                                    36E 
_chem_comp.name                                  "2-(trifluoromethyl)-1H-benzimidazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F3 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-20 
_chem_comp.pdbx_modified_date                    2013-09-13 
_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                        186.134 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     36E 
_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        4BNT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
36E CAA  CAA  C 0 1 Y N N -9.613  5.309 -39.881 3.675  -0.732 0.000  CAA  36E 1  
36E CAB  CAB  C 0 1 Y N N -9.035  4.134 -39.408 2.486  -1.406 -0.000 CAB  36E 2  
36E FAC  FAC  F 0 1 N N N -4.234  1.974 -38.943 -2.740 -1.297 0.341  FAC  36E 3  
36E CAD  CAD  C 0 1 Y N N -8.807  6.428 -40.051 3.702  0.655  0.000  CAD  36E 4  
36E CAE  CAE  C 0 1 Y N N -7.457  6.320 -39.737 2.528  1.377  -0.000 CAE  36E 5  
36E CAF  CAF  C 0 1 Y N N -6.949  5.174 -39.276 1.311  0.710  -0.001 CAF  36E 6  
36E CAG  CAG  C 0 1 Y N N -7.733  4.092 -39.115 1.283  -0.695 -0.001 CAG  36E 7  
36E FAH  FAH  F 0 1 N N N -4.931  1.880 -36.968 -2.759 0.910  0.933  FAH  36E 8  
36E CAI  CAI  C 0 1 N N N -4.546  2.708 -38.041 -2.285 -0.018 0.000  CAI  36E 9  
36E CAJ  CAJ  C 0 1 Y N N -5.743  3.559 -38.536 -0.778 -0.005 -0.000 CAJ  36E 10 
36E NAK  NAK  N 0 1 Y N N -5.705  4.836 -38.920 -0.009 1.117  -0.000 NAK  36E 11 
36E NAL  NAL  N 0 1 Y N N -6.982  3.088 -38.655 -0.023 -1.065 -0.001 NAL  36E 12 
36E FAM  FAM  F 0 1 N N N -3.383  3.563 -37.721 -2.755 0.319  -1.274 FAM  36E 13 
36E HAA  HAA  H 0 1 N N N -10.667 5.350 -40.111 4.602  -1.285 0.005  HAA  36E 14 
36E HAB  HAB  H 0 1 N N N -9.643  3.251 -39.277 2.477  -2.486 -0.001 HAB  36E 15 
36E HAD  HAD  H 0 1 N N N -9.218  7.357 -40.417 4.650  1.173  0.001  HAD  36E 16 
36E HAE  HAE  H 0 1 N N N -6.810  7.175 -39.868 2.555  2.457  0.000  HAE  36E 17 
36E HNAK HNAK H 0 0 N N N -4.899  5.428 -38.938 -0.328 2.033  0.000  HNAK 36E 18 
# 
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 
36E CAA CAB  DOUB Y N 1  
36E CAA CAD  SING Y N 2  
36E CAB CAG  SING Y N 3  
36E FAC CAI  SING N N 4  
36E CAD CAE  DOUB Y N 5  
36E CAE CAF  SING Y N 6  
36E CAF CAG  DOUB Y N 7  
36E CAF NAK  SING Y N 8  
36E CAG NAL  SING Y N 9  
36E FAH CAI  SING N N 10 
36E CAI CAJ  SING N N 11 
36E CAI FAM  SING N N 12 
36E CAJ NAK  SING Y N 13 
36E CAJ NAL  DOUB Y N 14 
36E CAA HAA  SING N N 15 
36E CAB HAB  SING N N 16 
36E CAD HAD  SING N N 17 
36E CAE HAE  SING N N 18 
36E NAK HNAK SING N N 19 
# 
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 
36E SMILES           ACDLabs              12.01 "FC(F)(F)c2nc1ccccc1n2"                                                
36E InChI            InChI                1.03  "InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)" 
36E InChIKey         InChI                1.03  MXFMPTXDHSDMTI-UHFFFAOYSA-N                                            
36E SMILES_CANONICAL CACTVS               3.370 "FC(F)(F)c1[nH]c2ccccc2n1"                                             
36E SMILES           CACTVS               3.370 "FC(F)(F)c1[nH]c2ccccc2n1"                                             
36E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)C(F)(F)F"                                         
36E SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[nH]c(n2)C(F)(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 
36E "SYSTEMATIC NAME" ACDLabs              12.01 "2-(trifluoromethyl)-1H-benzimidazole" 
36E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(trifluoromethyl)-1H-benzimidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
36E "Create component" 2013-05-20 EBI  
36E "Initial release"  2013-09-18 RCSB 
# 
