data_5T6
# 
_chem_comp.id                                    5T6 
_chem_comp.name                                  "(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H18 Cl F2 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-27 
_chem_comp.pdbx_modified_date                    2016-02-19 
_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                        429.847 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5T6 
_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        5EZZ 
_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 
5T6 C4  C1  C  0 1 Y N N -17.060 38.070 94.412 -2.108 -0.745 0.206  C4  5T6 1  
5T6 C5  C2  C  0 1 Y N N -18.854 39.307 93.299 0.265  -1.137 0.814  C5  5T6 2  
5T6 C7  C3  C  0 1 N N N -16.883 40.549 94.097 -1.327 -3.083 0.714  C7  5T6 3  
5T6 C8  C4  C  0 1 Y N N -16.571 35.873 96.077 -4.245 1.006  0.354  C8  5T6 4  
5T6 C10 C5  C  0 1 Y N N -19.399 40.096 92.288 1.338  -0.691 0.068  C10 5T6 5  
5T6 C13 C6  C  0 1 Y N N -20.773 40.196 92.102 2.459  -0.167 0.708  C13 5T6 6  
5T6 C15 C7  C  0 1 Y N N -21.281 41.084 91.025 3.615  0.313  -0.089 C15 5T6 7  
5T6 C17 C8  C  0 1 Y N N -17.010 36.785 93.891 -2.407 0.071  -0.869 C17 5T6 8  
5T6 C24 C9  C  0 1 Y N N -22.472 41.791 91.217 3.592  0.246  -1.481 C24 5T6 9  
5T6 C26 C10 C  0 1 Y N N -22.263 42.800 89.106 5.696  1.174  -1.622 C26 5T6 10 
5T6 C28 C11 C  0 1 Y N N -21.646 39.513 92.939 2.491  -0.096 2.099  C28 5T6 11 
5T6 F22 F1  F  0 1 N N N -14.141 35.012 97.157 -4.427 3.475  -0.984 F22 5T6 12 
5T6 C14 C12 C  0 1 N N N -15.233 34.226 97.419 -5.547 2.679  -0.721 C14 5T6 13 
5T6 F21 F2  F  0 1 N N N -15.159 32.959 96.926 -5.807 1.861  -1.826 F21 5T6 14 
5T6 O11 O1  O  0 1 N N N -16.392 34.746 96.824 -5.295 1.865  0.426  O11 5T6 15 
5T6 C12 C13 C  0 1 Y N N -16.646 37.147 96.630 -3.943 0.185  1.431  C12 5T6 16 
5T6 C30 C14 C  0 1 N N N -16.453 37.388 98.110 -4.779 0.247  2.684  C30 5T6 17 
5T6 C9  C15 C  0 1 Y N N -16.883 38.240 95.789 -2.875 -0.688 1.355  C9  5T6 18 
5T6 C19 C16 C  0 1 Y N N -16.769 35.694 94.711 -3.474 0.946  -0.798 C19 5T6 19 
5T6 C1  C17 C  0 1 N N S -17.354 39.232 93.485 -0.948 -1.704 0.123  C1  5T6 20 
5T6 N2  N1  N  0 1 N N N -16.641 39.118 92.198 -0.644 -2.045 -1.281 N2  5T6 21 
5T6 C3  C18 C  0 1 N N N -15.813 40.062 92.050 -0.499 -3.331 -1.367 C3  5T6 22 
5T6 N20 N2  N  0 1 N N N -14.965 40.189 91.019 -0.217 -3.976 -2.547 N20 5T6 23 
5T6 O6  O2  O  0 1 N N N -15.889 40.992 93.159 -0.652 -3.978 -0.194 O6  5T6 24 
5T6 C27 C19 C  0 1 Y N N -19.739 38.609 94.132 0.304  -1.068 2.195  C27 5T6 25 
5T6 C29 C20 C  0 1 Y N N -21.123 38.705 93.950 1.413  -0.544 2.835  C29 5T6 26 
5T6 C18 C21 C  0 1 Y N N -20.564 41.255 89.829 4.741  0.845  0.544  C18 5T6 27 
5T6 N16 N3  N  0 1 Y N N -22.924 42.615 90.255 4.617  0.672  -2.190 N16 5T6 28 
5T6 C23 C22 C  0 1 Y N N -21.072 42.118 88.866 5.791  1.286  -0.245 C23 5T6 29 
5T6 CL  CL1 CL 0 0 N N N -20.206 42.375 87.321 7.220  1.949  0.485  CL  5T6 30 
5T6 H1  H1  H  0 1 N N N -16.446 40.390 95.094 -0.943 -3.193 1.729  H1  5T6 31 
5T6 H2  H2  H  0 1 N N N -17.710 41.271 94.170 -2.405 -3.238 0.687  H2  5T6 32 
5T6 H3  H3  H  0 1 N N N -18.738 40.643 91.633 1.308  -0.749 -1.010 H3  5T6 33 
5T6 H4  H4  H  0 1 N N N -17.161 36.633 92.832 -1.807 0.024  -1.766 H4  5T6 34 
5T6 H5  H5  H  0 1 N N N -23.028 41.676 92.136 2.726  -0.159 -1.983 H5  5T6 35 
5T6 H6  H6  H  0 1 N N N -22.654 43.480 88.363 6.515  1.511  -2.240 H6  5T6 36 
5T6 H7  H7  H  0 1 N N N -22.714 39.606 92.809 3.357  0.309  2.601  H7  5T6 37 
5T6 H8  H8  H  0 1 N N N -15.389 34.181 98.507 -6.410 3.318  -0.531 H8  5T6 38 
5T6 H9  H9  H  0 1 N N N -17.425 37.331 98.621 -5.601 -0.465 2.607  H9  5T6 39 
5T6 H10 H10 H  0 1 N N N -15.778 36.623 98.521 -4.161 -0.004 3.546  H10 5T6 40 
5T6 H11 H11 H  0 1 N N N -16.015 38.385 98.265 -5.179 1.253  2.804  H11 5T6 41 
5T6 H12 H12 H  0 1 N N N -16.930 39.233 96.211 -2.640 -1.327 2.193  H12 5T6 42 
5T6 H13 H13 H  0 1 N N N -16.735 34.701 94.288 -3.707 1.583  -1.638 H13 5T6 43 
5T6 H14 H14 H  0 1 N N N -14.957 39.504 90.291 -0.116 -3.466 -3.366 H14 5T6 44 
5T6 H15 H15 H  0 1 N N N -14.340 40.969 90.978 -0.117 -4.940 -2.561 H15 5T6 45 
5T6 H16 H16 H  0 1 N N N -19.348 37.989 94.925 -0.535 -1.422 2.775  H16 5T6 46 
5T6 H17 H17 H  0 1 N N N -21.790 38.151 94.595 1.436  -0.489 3.914  H17 5T6 47 
5T6 H18 H18 H  0 1 N N N -19.637 40.727 89.662 4.791  0.912  1.620  H18 5T6 48 
# 
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 
5T6 CL  C23 SING N N 1  
5T6 C23 C26 DOUB Y N 2  
5T6 C23 C18 SING Y N 3  
5T6 C26 N16 SING Y N 4  
5T6 C18 C15 DOUB Y N 5  
5T6 N16 C24 DOUB Y N 6  
5T6 N20 C3  SING N N 7  
5T6 C15 C24 SING Y N 8  
5T6 C15 C13 SING N N 9  
5T6 C3  N2  DOUB N N 10 
5T6 C3  O6  SING N N 11 
5T6 C13 C10 DOUB Y N 12 
5T6 C13 C28 SING Y N 13 
5T6 N2  C1  SING N N 14 
5T6 C10 C5  SING Y N 15 
5T6 C28 C29 DOUB Y N 16 
5T6 O6  C7  SING N N 17 
5T6 C5  C1  SING N N 18 
5T6 C5  C27 DOUB Y N 19 
5T6 C1  C7  SING N N 20 
5T6 C1  C4  SING N N 21 
5T6 C17 C4  DOUB Y N 22 
5T6 C17 C19 SING Y N 23 
5T6 C29 C27 SING Y N 24 
5T6 C4  C9  SING Y N 25 
5T6 C19 C8  DOUB Y N 26 
5T6 C9  C12 DOUB Y N 27 
5T6 C8  C12 SING Y N 28 
5T6 C8  O11 SING N N 29 
5T6 C12 C30 SING N N 30 
5T6 O11 C14 SING N N 31 
5T6 F21 C14 SING N N 32 
5T6 F22 C14 SING N N 33 
5T6 C7  H1  SING N N 34 
5T6 C7  H2  SING N N 35 
5T6 C10 H3  SING N N 36 
5T6 C17 H4  SING N N 37 
5T6 C24 H5  SING N N 38 
5T6 C26 H6  SING N N 39 
5T6 C28 H7  SING N N 40 
5T6 C14 H8  SING N N 41 
5T6 C30 H9  SING N N 42 
5T6 C30 H10 SING N N 43 
5T6 C30 H11 SING N N 44 
5T6 C9  H12 SING N N 45 
5T6 C19 H13 SING N N 46 
5T6 N20 H14 SING N N 47 
5T6 N20 H15 SING N N 48 
5T6 C27 H16 SING N N 49 
5T6 C29 H17 SING N N 50 
5T6 C18 H18 SING N N 51 
# 
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 
5T6 InChI            InChI                1.03  "InChI=1S/C22H18ClF2N3O2/c1-13-7-17(5-6-19(13)30-20(24)25)22(12-29-21(26)28-22)16-4-2-3-14(8-16)15-9-18(23)11-27-10-15/h2-11,20H,12H2,1H3,(H2,26,28)/t22-/m0/s1" 
5T6 InChIKey         InChI                1.03  UQLVXWKMSVKVGL-QFIPXVFZSA-N                                                                                                                                      
5T6 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4"                                                                                                        
5T6 SMILES           CACTVS               3.385 "Cc1cc(ccc1OC(F)F)[C]2(COC(=N2)N)c3cccc(c3)c4cncc(Cl)c4"                                                                                                         
5T6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1OC(F)F)[C@]2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl"                                                                                                        
5T6 SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1OC(F)F)C2(COC(=N2)N)c3cccc(c3)c4cc(cnc4)Cl"                                                                                                           
# 
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 
5T6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{S})-4-[4-[bis(fluoranyl)methoxy]-3-methyl-phenyl]-4-[3-(5-chloranylpyridin-3-yl)phenyl]-5~{H}-1,3-oxazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5T6 "Create component" 2015-11-27 EBI  
5T6 "Initial release"  2016-02-24 RCSB 
# 
