data_2RE
# 
_chem_comp.id                                    2RE 
_chem_comp.name                                  "4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-13 
_chem_comp.pdbx_modified_date                    2014-02-28 
_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                        331.343 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2RE 
_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        4O77 
_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 
2RE F01 F01 F 0 1 N N N -6.510 -12.591 -25.778 -5.213 -3.300 0.170  F01 2RE 1  
2RE C02 C02 C 0 1 Y N N -5.920 -11.897 -24.829 -4.056 -2.603 0.134  C02 2RE 2  
2RE C03 C03 C 0 1 Y N N -4.848 -12.458 -24.113 -2.956 -3.124 -0.529 C03 2RE 3  
2RE C04 C04 C 0 1 Y N N -4.209 -11.722 -23.094 -1.773 -2.415 -0.568 C04 2RE 4  
2RE C05 C05 C 0 1 Y N N -4.630 -10.411 -22.769 -1.685 -1.174 0.061  C05 2RE 5  
2RE C06 C06 C 0 1 Y N N -3.939 -9.716  -21.741 -0.416 -0.409 0.022  C06 2RE 6  
2RE C07 C07 C 0 1 Y N N -3.619 -8.355  -21.627 -0.295 0.969  -0.048 C07 2RE 7  
2RE C08 C08 C 0 1 Y N N -3.874 -7.262  -22.486 -1.394 1.951  -0.098 C08 2RE 8  
2RE C09 C09 C 0 1 Y N N -3.672 -7.374  -23.885 -2.501 1.752  -0.935 C09 2RE 9  
2RE C10 C10 C 0 1 Y N N -3.908 -6.254  -24.716 -3.508 2.693  -0.945 C10 2RE 10 
2RE N11 N11 N 0 1 Y N N -4.304 -5.080  -24.159 -3.439 3.768  -0.182 N11 2RE 11 
2RE C12 C12 C 0 1 Y N N -4.489 -4.926  -22.819 -2.415 3.995  0.619  C12 2RE 12 
2RE C13 C13 C 0 1 Y N N -4.269 -6.015  -21.947 -1.364 3.107  0.694  C13 2RE 13 
2RE N14 N14 N 0 1 Y N N -2.944 -8.218  -20.478 1.055  1.240  -0.062 N14 2RE 14 
2RE C15 C15 C 0 1 Y N N -2.851 -9.408  -19.874 1.707  0.042  -0.001 C15 2RE 15 
2RE C16 C16 C 0 1 Y N N -2.175 -9.669  -18.661 3.173  -0.135 0.009  C16 2RE 16 
2RE C17 C17 C 0 1 Y N N -1.263 -8.716  -18.133 3.723  -1.417 0.075  C17 2RE 17 
2RE C18 C18 C 0 1 Y N N -0.559 -8.990  -16.942 5.091  -1.579 0.084  C18 2RE 18 
2RE C19 C19 C 0 1 Y N N -0.755 -10.215 -16.267 5.924  -0.468 0.027  C19 2RE 19 
2RE O20 O20 O 0 1 N N N -0.083 -10.475 -15.114 7.273  -0.632 0.036  O20 2RE 20 
2RE C21 C21 C 0 1 Y N N -1.642 -11.172 -16.794 5.381  0.809  -0.038 C21 2RE 21 
2RE C22 C22 C 0 1 Y N N -2.348 -10.899 -17.986 4.014  0.978  -0.053 C22 2RE 22 
2RE N23 N23 N 0 1 Y N N -3.439 -10.338 -20.654 0.821  -0.928 0.055  N23 2RE 23 
2RE C24 C24 C 0 1 Y N N -5.715 -9.861  -23.489 -2.795 -0.655 0.727  C24 2RE 24 
2RE C25 C25 C 0 1 Y N N -6.352 -10.594 -24.516 -3.975 -1.368 0.756  C25 2RE 25 
2RE H1  H1  H 0 1 N N N -4.512 -13.458 -24.345 -3.025 -4.085 -1.016 H1  2RE 26 
2RE H2  H2  H 0 1 N N N -3.386 -12.166 -22.554 -0.916 -2.822 -1.084 H2  2RE 27 
2RE H3  H3  H 0 1 N N N -3.340 -8.308  -24.313 -2.565 0.874  -1.561 H3  2RE 28 
2RE H4  H4  H 0 1 N N N -3.774 -6.332  -25.785 -4.365 2.549  -1.586 H4  2RE 29 
2RE H5  H5  H 0 1 N N N -4.804 -3.972  -22.423 -2.401 4.889  1.225  H5  2RE 30 
2RE H6  H6  H 0 1 N N N -4.401 -5.897  -20.882 -0.532 3.297  1.355  H6  2RE 31 
2RE H7  H7  H 0 1 N N N -2.568 -7.360  -20.127 1.466  2.117  -0.107 H7  2RE 32 
2RE H8  H8  H 0 1 N N N -1.108 -7.778  -18.646 3.076  -2.281 0.120  H8  2RE 33 
2RE H9  H9  H 0 1 N N N 0.132  -8.261  -16.545 5.517  -2.570 0.135  H9  2RE 34 
2RE H10 H10 H 0 1 N N N -0.327 -11.335 -14.791 7.663  -0.724 -0.844 H10 2RE 35 
2RE H11 H11 H 0 1 N N N -1.783 -12.115 -16.287 6.032  1.669  -0.082 H11 2RE 36 
2RE H12 H12 H 0 1 N N N -3.027 -11.637 -18.386 3.593  1.971  -0.108 H12 2RE 37 
2RE H14 H14 H 0 1 N N N -6.062 -8.866  -23.251 -2.731 0.307  1.216  H14 2RE 38 
2RE H15 H15 H 0 1 N N N -7.173 -10.153 -25.062 -4.837 -0.964 1.267  H15 2RE 39 
# 
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 
2RE F01 C02 SING N N 1  
2RE C02 C25 DOUB Y N 2  
2RE C02 C03 SING Y N 3  
2RE C10 N11 DOUB Y N 4  
2RE C10 C09 SING Y N 5  
2RE C25 C24 SING Y N 6  
2RE N11 C12 SING Y N 7  
2RE C03 C04 DOUB Y N 8  
2RE C09 C08 DOUB Y N 9  
2RE C24 C05 DOUB Y N 10 
2RE C04 C05 SING Y N 11 
2RE C12 C13 DOUB Y N 12 
2RE C05 C06 SING N N 13 
2RE C08 C13 SING Y N 14 
2RE C08 C07 SING N N 15 
2RE C06 C07 DOUB Y N 16 
2RE C06 N23 SING Y N 17 
2RE C07 N14 SING Y N 18 
2RE N23 C15 DOUB Y N 19 
2RE N14 C15 SING Y N 20 
2RE C15 C16 SING N N 21 
2RE C16 C17 DOUB Y N 22 
2RE C16 C22 SING Y N 23 
2RE C17 C18 SING Y N 24 
2RE C22 C21 DOUB Y N 25 
2RE C18 C19 DOUB Y N 26 
2RE C21 C19 SING Y N 27 
2RE C19 O20 SING N N 28 
2RE C03 H1  SING N N 29 
2RE C04 H2  SING N N 30 
2RE C09 H3  SING N N 31 
2RE C10 H4  SING N N 32 
2RE C12 H5  SING N N 33 
2RE C13 H6  SING N N 34 
2RE N14 H7  SING N N 35 
2RE C17 H8  SING N N 36 
2RE C18 H9  SING N N 37 
2RE O20 H10 SING N N 38 
2RE C21 H11 SING N N 39 
2RE C22 H12 SING N N 40 
2RE C24 H14 SING N N 41 
2RE C25 H15 SING N N 42 
# 
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 
2RE SMILES           ACDLabs              12.01 "Fc4ccc(c2nc(c1ccc(O)cc1)nc2c3ccncc3)cc4"                                                                                
2RE InChI            InChI                1.03  "InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)" 
2RE InChIKey         InChI                1.03  QHKYPYXTTXKZST-UHFFFAOYSA-N                                                                                              
2RE SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4"                                                                           
2RE SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4"                                                                           
2RE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4)O"                                                                           
2RE SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4)O"                                                                           
# 
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 
2RE "SYSTEMATIC NAME" ACDLabs              12.01 "4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol" 
2RE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(4-fluorophenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2RE "Create component" 2014-01-13 RCSB 
2RE "Initial release"  2014-03-05 RCSB 
# 
