data_5T5
# 
_chem_comp.id                                    5T5 
_chem_comp.name                                  "[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl F2 N3 O3" 
_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                        407.798 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5T5 
_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        5EZX 
_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 
5T5 C4  C1  C  0 1 N N N -19.537 38.257 92.206 -0.667 0.113  2.025  C4  5T5 1  
5T5 C6  C2  C  0 1 N N N -20.890 40.333 91.737 -2.738 0.768  0.601  C6  5T5 2  
5T5 C7  C3  C  0 1 N N N -15.947 40.269 91.775 0.960  -2.821 0.021  C7  5T5 3  
5T5 C8  C4  C  0 1 Y N N -21.264 41.312 90.680 -4.063 0.228  0.256  C8  5T5 4  
5T5 C20 C5  C  0 1 Y N N -22.372 42.114 90.876 -4.260 -1.151 0.136  C20 5T5 5  
5T5 C21 C6  C  0 1 Y N N -16.202 36.764 96.247 4.692  1.344  -0.232 C21 5T5 6  
5T5 C22 C7  C  0 1 Y N N -20.946 42.341 88.550 -6.377 0.528  -0.269 C22 5T5 7  
5T5 C26 C8  C  0 1 Y N N -17.537 37.134 96.199 3.529  2.091  -0.356 C26 5T5 8  
5T5 C28 C9  C  0 1 Y N N -22.051 43.145 88.793 -6.485 -0.848 -0.379 C28 5T5 9  
5T5 CL  CL1 CL 0 0 N N N -20.050 42.535 87.020 -7.759 1.542  -0.545 CL  5T5 10 
5T5 N13 N1  N  0 1 Y N N -22.725 42.995 89.945 -5.445 -1.633 -0.172 N13 5T5 11 
5T5 C14 C10 C  0 1 Y N N -20.538 41.425 89.490 -5.151 1.088  0.048  C14 5T5 12 
5T5 O15 O1  O  0 1 N N N -21.682 40.094 92.634 -2.578 1.965  0.702  O15 5T5 13 
5T5 C2  C11 C  0 1 N N R -19.555 39.673 91.661 -1.579 -0.169 0.829  C2  5T5 14 
5T5 C1  C12 C  0 1 N N R -19.056 39.420 93.071 -0.170 0.384  0.604  C1  5T5 15 
5T5 C3  C13 C  0 1 N N S -17.536 39.529 93.223 0.879  -0.570 0.029  C3  5T5 16 
5T5 C9  C14 C  0 1 N N N -17.138 40.940 93.679 0.437  -1.112 -1.353 C9  5T5 17 
5T5 O10 O2  O  0 1 N N N -16.183 41.352 92.692 0.892  -2.478 -1.281 O10 5T5 18 
5T5 N17 N2  N  0 1 N N N -14.991 40.302 90.830 1.025  -4.123 0.451  N17 5T5 19 
5T5 N5  N3  N  0 1 N N N -16.745 39.312 92.001 0.963  -1.807 0.830  N5  5T5 20 
5T5 C11 C15 C  0 1 Y N N -17.085 38.553 94.283 2.224  0.105  -0.063 C11 5T5 21 
5T5 C19 C16 C  0 1 Y N N -17.971 38.025 95.226 2.298  1.470  -0.271 C19 5T5 22 
5T5 C25 C17 C  0 1 Y N N -15.304 37.296 95.315 4.614  -0.027 -0.029 C25 5T5 23 
5T5 C18 C18 C  0 1 Y N N -15.747 38.182 94.341 3.381  -0.643 0.055  C18 5T5 24 
5T5 O16 O3  O  0 1 N N N -15.777 35.876 97.209 5.904  1.952  -0.315 O16 5T5 25 
5T5 C12 C19 C  0 1 N N N -14.487 35.949 97.849 7.058  1.120  -0.179 C12 5T5 26 
5T5 F23 F1  F  0 1 N N N -13.649 34.991 97.330 7.037  0.495  1.072  F23 5T5 27 
5T5 F24 F2  F  0 1 N N N -13.911 37.192 97.738 7.055  0.149  -1.186 F24 5T5 28 
5T5 H1  H1  H  0 1 N N N -20.482 37.747 92.445 -0.906 0.975  2.647  H1  5T5 29 
5T5 H2  H2  H  0 1 N N N -18.814 37.526 91.815 -0.247 -0.744 2.550  H2  5T5 30 
5T5 H3  H3  H  0 1 N N N -22.950 42.025 91.784 -3.433 -1.827 0.298  H3  5T5 31 
5T5 H4  H4  H  0 1 N N N -18.237 36.731 96.916 3.587  3.157  -0.517 H4  5T5 32 
5T5 H5  H5  H  0 1 N N N -22.364 43.880 88.067 -7.441 -1.287 -0.626 H5  5T5 33 
5T5 H6  H6  H  0 1 N N N -19.672 40.804 89.313 -5.037 2.158  0.140  H6  5T5 34 
5T5 H7  H7  H  0 1 N N N -18.840 39.961 90.876 -1.758 -1.211 0.567  H7  5T5 35 
5T5 H8  H8  H  0 1 N N N -19.686 39.737 93.915 -0.081 1.424  0.291  H8  5T5 36 
5T5 H9  H9  H  0 1 N N N -16.684 40.916 94.680 -0.647 -1.065 -1.462 H9  5T5 37 
5T5 H10 H10 H  0 1 N N N -18.009 41.611 93.688 0.933  -0.575 -2.161 H10 5T5 38 
5T5 H11 H11 H  0 1 N N N -14.860 39.518 90.223 1.077  -4.319 1.400  H11 5T5 39 
5T5 H12 H12 H  0 1 N N N -14.411 41.111 90.734 1.019  -4.848 -0.194 H12 5T5 40 
5T5 H13 H13 H  0 1 N N N -19.011 38.315 95.198 1.393  2.051  -0.366 H13 5T5 41 
5T5 H14 H14 H  0 1 N N N -14.261 37.016 95.353 5.518  -0.611 0.063  H14 5T5 42 
5T5 H15 H15 H  0 1 N N N -15.047 38.585 93.624 3.320  -1.709 0.217  H15 5T5 43 
5T5 H16 H16 H  0 1 N N N -14.638 35.733 98.917 7.957  1.730  -0.265 H16 5T5 44 
# 
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 
5T5 CL  C22 SING N N 1  
5T5 C22 C28 DOUB Y N 2  
5T5 C22 C14 SING Y N 3  
5T5 C28 N13 SING Y N 4  
5T5 C14 C8  DOUB Y N 5  
5T5 N13 C20 DOUB Y N 6  
5T5 C8  C20 SING Y N 7  
5T5 C8  C6  SING N N 8  
5T5 N17 C7  SING N N 9  
5T5 C2  C6  SING N N 10 
5T5 C2  C4  SING N N 11 
5T5 C2  C1  SING N N 12 
5T5 C6  O15 DOUB N N 13 
5T5 C7  N5  DOUB N N 14 
5T5 C7  O10 SING N N 15 
5T5 N5  C3  SING N N 16 
5T5 C4  C1  SING N N 17 
5T5 O10 C9  SING N N 18 
5T5 C1  C3  SING N N 19 
5T5 C3  C9  SING N N 20 
5T5 C3  C11 SING N N 21 
5T5 C11 C18 DOUB Y N 22 
5T5 C11 C19 SING Y N 23 
5T5 C18 C25 SING Y N 24 
5T5 C19 C26 DOUB Y N 25 
5T5 C25 C21 DOUB Y N 26 
5T5 C26 C21 SING Y N 27 
5T5 C21 O16 SING N N 28 
5T5 O16 C12 SING N N 29 
5T5 F23 C12 SING N N 30 
5T5 F24 C12 SING N N 31 
5T5 C4  H1  SING N N 32 
5T5 C4  H2  SING N N 33 
5T5 C20 H3  SING N N 34 
5T5 C26 H4  SING N N 35 
5T5 C28 H5  SING N N 36 
5T5 C14 H6  SING N N 37 
5T5 C2  H7  SING N N 38 
5T5 C1  H8  SING N N 39 
5T5 C9  H9  SING N N 40 
5T5 C9  H10 SING N N 41 
5T5 N17 H11 SING N N 42 
5T5 N17 H12 SING N N 43 
5T5 C19 H13 SING N N 44 
5T5 C25 H14 SING N N 45 
5T5 C18 H15 SING N N 46 
5T5 C12 H16 SING N N 47 
# 
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 
5T5 InChI            InChI                1.03  "InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1" 
5T5 InChIKey         InChI                1.03  AVRZQFKBYKMVDH-SPYBWZPUSA-N                                                                                                                                              
5T5 SMILES_CANONICAL CACTVS               3.385 "NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4"                                                                                                       
5T5 SMILES           CACTVS               3.385 "NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4"                                                                                                            
5T5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1[C@]2(COC(=N2)N)[C@@H]3C[C@H]3C(=O)c4cc(cnc4)Cl)OC(F)F"                                                                                                        
5T5 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C2(COC(=N2)N)C3CC3C(=O)c4cc(cnc4)Cl)OC(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 
5T5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5T5 "Create component" 2015-11-27 EBI  
5T5 "Initial release"  2016-02-24 RCSB 
# 
