data_EXD
# 
_chem_comp.id                                    EXD 
_chem_comp.name                                  "2-(trifluoromethyl)-1H-benzimidazol-7-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-08 
_chem_comp.pdbx_modified_date                    2018-03-09 
_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                        202.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EXD 
_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        6CCS 
_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 
EXD C1 C1 C 0 1 Y N N 31.575 -9.628  32.791 3.531  0.023  0.011  C1 EXD 1  
EXD C2 C2 C 0 1 Y N N 31.388 -10.574 31.791 3.339  -1.351 -0.002 C2 EXD 2  
EXD C3 C3 C 0 1 Y N N 30.188 -10.632 31.096 2.079  -1.879 -0.010 C3 EXD 3  
EXD F1 F1 F 0 1 N N N 25.195 -8.589  32.629 -3.100 -1.168 0.329  F1 EXD 4  
EXD C7 C4 C 0 1 N N N 25.881 -8.157  31.573 -2.500 0.052  -0.000 C7 EXD 5  
EXD F2 F2 F 0 1 N N N 25.711 -6.849  31.512 -2.925 0.453  -1.271 F2 EXD 6  
EXD F  F3 F 0 1 N N N 25.327 -8.668  30.481 -2.866 1.020  0.941  F  EXD 7  
EXD C5 C5 C 0 1 Y N N 27.330 -8.551  31.680 -1.002 -0.109 0.001  C5 EXD 8  
EXD N1 N1 N 0 1 Y N N 28.146 -8.003  32.542 -0.108 0.916  0.012  N1 EXD 9  
EXD C6 C6 C 0 1 Y N N 29.320 -8.734  32.428 1.156  0.359  0.009  C6 EXD 10 
EXD C4 C7 C 0 1 Y N N 29.176 -9.726  31.427 0.966  -1.032 -0.004 C4 EXD 11 
EXD N  N2 N 0 1 Y N N 27.882 -9.593  30.949 -0.374 -1.249 -0.009 N  EXD 12 
EXD C  C8 C 0 1 Y N N 30.557 -8.722  33.104 2.447  0.881  0.017  C  EXD 13 
EXD O  O1 O 0 1 N N N 30.709 -7.812  34.101 2.639  2.227  0.036  O  EXD 14 
EXD H1 H1 H 0 1 N N N 32.511 -9.592  33.329 4.534  0.424  0.022  H1 EXD 15 
EXD H2 H2 H 0 1 N N N 32.181 -11.268 31.553 4.195  -2.010 -0.007 H2 EXD 16 
EXD H3 H3 H 0 1 N N N 30.039 -11.363 30.315 1.943  -2.950 -0.021 H3 EXD 17 
EXD H4 H4 H 0 1 N N N 27.964 -7.229  33.149 -0.319 1.863  0.020  H4 EXD 18 
EXD H6 H6 H 0 1 N N N 31.576 -7.898  34.480 2.700  2.628  -0.842 H6 EXD 19 
# 
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 
EXD F  C7 SING N N 1  
EXD N  C4 SING Y N 2  
EXD N  C5 DOUB Y N 3  
EXD C3 C4 DOUB Y N 4  
EXD C3 C2 SING Y N 5  
EXD C4 C6 SING Y N 6  
EXD F2 C7 SING N N 7  
EXD C7 C5 SING N N 8  
EXD C7 F1 SING N N 9  
EXD C5 N1 SING Y N 10 
EXD C2 C1 DOUB Y N 11 
EXD C6 N1 SING Y N 12 
EXD C6 C  DOUB Y N 13 
EXD C1 C  SING Y N 14 
EXD C  O  SING N N 15 
EXD C1 H1 SING N N 16 
EXD C2 H2 SING N N 17 
EXD C3 H3 SING N N 18 
EXD N1 H4 SING N N 19 
EXD O  H6 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 
EXD SMILES           ACDLabs              12.01 "c1c(c2nc(C(F)(F)F)nc2cc1)O"                                                  
EXD InChI            InChI                1.03  "InChI=1S/C8H5F3N2O/c9-8(10,11)7-12-4-2-1-3-5(14)6(4)13-7/h1-3,14H,(H,12,13)" 
EXD InChIKey         InChI                1.03  LHFTYTVRWFFRAR-UHFFFAOYSA-N                                                   
EXD SMILES_CANONICAL CACTVS               3.385 "Oc1cccc2nc([nH]c12)C(F)(F)F"                                                 
EXD SMILES           CACTVS               3.385 "Oc1cccc2nc([nH]c12)C(F)(F)F"                                                 
EXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)O)[nH]c(n2)C(F)(F)F"                                             
EXD SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(c(c1)O)[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 
EXD "SYSTEMATIC NAME" ACDLabs              12.01 "2-(trifluoromethyl)-1H-benzimidazol-7-ol"    
EXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(trifluoromethyl)-3~{H}-benzimidazol-4-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EXD "Create component" 2018-02-08 RCSB 
EXD "Initial release"  2018-03-14 RCSB 
#