data_EUY
# 
_chem_comp.id                                    EUY 
_chem_comp.name                                  "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-02 
_chem_comp.pdbx_modified_date                    2019-02-08 
_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                        431.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EUY 
_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        6CAX 
_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 
EUY C10 C1  C 0 1 N N N -2.479  10.940 11.834 0.143   0.058  -1.527 C10 EUY 1  
EUY C12 C2  C 0 1 Y N N -5.615  12.454 13.324 -3.352  0.195  -0.121 C12 EUY 2  
EUY C13 C3  C 0 1 Y N N -6.861  12.763 12.806 -4.180  1.318  -0.091 C13 EUY 3  
EUY C14 C4  C 0 1 Y N N -7.717  13.593 13.500 -5.542  1.163  0.049  C14 EUY 4  
EUY C15 C5  C 0 1 Y N N -7.351  14.109 14.733 -6.091  -0.108 0.160  C15 EUY 5  
EUY C16 C6  C 0 1 Y N N -6.103  13.803 15.253 -5.269  -1.228 0.130  C16 EUY 6  
EUY C17 C7  C 0 1 Y N N -5.239  12.987 14.551 -3.906  -1.080 -0.010 C17 EUY 7  
EUY C01 C8  C 0 1 N N N 0.472   7.271  10.268 4.743   -0.168 -1.859 C01 EUY 8  
EUY C02 C9  C 0 1 N N R -0.945  6.746  10.486 4.498   -0.265 -0.352 C02 EUY 9  
EUY C03 C10 C 0 1 N N N -1.890  7.761  11.168 2.996   -0.375 -0.085 C03 EUY 10 
EUY C04 C11 C 0 1 N N N -2.205  9.007  10.336 2.282   0.839  -0.683 C04 EUY 11 
EUY C06 C12 C 0 1 N N N -4.406  9.717  11.105 0.209   1.133  0.569  C06 EUY 12 
EUY C07 C13 C 0 1 N N N -5.243  10.499 11.799 -1.124  0.994  0.727  C07 EUY 13 
EUY C08 C14 C 0 1 N N N -4.697  11.578 12.568 -1.888  0.357  -0.277 C08 EUY 14 
EUY C09 C15 C 0 1 N N N -3.363  11.790 12.577 -1.243  -0.112 -1.412 C09 EUY 15 
EUY C20 C16 C 0 1 Y N N -9.946  16.120 15.852 -9.526  0.214  0.490  C20 EUY 16 
EUY C21 C17 C 0 1 Y N N -9.023  16.210 16.920 -9.368  -1.175 0.527  C21 EUY 17 
EUY C23 C18 C 0 1 N N N -1.565  6.106  9.269  5.196   -1.485 0.193  C23 EUY 18 
EUY C28 C19 C 0 1 N N N -2.339  4.872  12.355 4.636   0.958  2.184  C28 EUY 19 
EUY N05 N1  N 0 1 N N N -3.057  9.926  11.107 0.833   0.669  -0.546 N05 EUY 20 
EUY N18 N2  N 0 1 Y N N -8.239  14.955 15.415 -7.476  -0.262 0.302  N18 EUY 21 
EUY N19 N3  N 0 1 Y N N -9.448  15.332 14.921 -8.317  0.709  0.350  N19 EUY 22 
EUY N22 N4  N 0 1 Y N N -7.962  15.483 16.640 -8.078  -1.393 0.411  N22 EUY 23 
EUY N25 N5  N 0 1 N N N -0.826  6.209  8.180  6.534   -1.483 0.349  N25 EUY 24 
EUY O11 O1  O 0 1 N N N -1.254  11.087 11.797 0.727   -0.354 -2.517 O11 EUY 25 
EUY O24 O2  O 0 1 N N N -2.675  5.518  9.261  4.552   -2.469 0.490  O24 EUY 26 
EUY O26 O3  O 0 1 N N N -1.441  5.568  7.049  7.189   -2.629 0.861  O26 EUY 27 
EUY O29 O4  O 0 1 N N N 0.105   4.253  11.115 6.570   1.181  0.405  O29 EUY 28 
EUY O30 O5  O 0 1 N N N 0.032   6.071  13.023 4.465   2.354  -0.047 O30 EUY 29 
EUY S27 S1  S 0 1 N N N -0.702  5.434  11.790 5.150   1.219  0.464  S27 EUY 30 
EUY H1  H1  H 0 1 N N N -7.164  12.352 11.854 -3.754  2.306  -0.176 H1  EUY 31 
EUY H2  H2  H 0 1 N N N -8.680  13.843 13.079 -6.184  2.032  0.073  H2  EUY 32 
EUY H3  H3  H 0 1 N N N -5.806  14.204 16.211 -5.698  -2.216 0.216  H3  EUY 33 
EUY H4  H4  H 0 1 N N N -4.264  12.761 14.958 -3.267  -1.951 -0.033 H4  EUY 34 
EUY H5  H5  H 0 1 N N N 0.845   7.719  11.201 4.239   0.715  -2.253 H5  EUY 35 
EUY H6  H6  H 0 1 N N N 1.129   6.440  9.972  5.813   -0.090 -2.049 H6  EUY 36 
EUY H7  H7  H 0 1 N N N 0.463   8.032  9.474  4.351   -1.059 -2.349 H7  EUY 37 
EUY H8  H8  H 0 1 N N N -1.421  8.087  12.108 2.611   -1.286 -0.544 H8  EUY 38 
EUY H9  H9  H 0 1 N N N -2.838  7.250  11.390 2.819   -0.407 0.990  H9  EUY 39 
EUY H10 H10 H 0 1 N N N -2.730  8.708  9.417  2.594   1.740  -0.156 H10 EUY 40 
EUY H11 H11 H 0 1 N N N -1.266  9.516  10.072 2.539   0.928  -1.739 H11 EUY 41 
EUY H12 H12 H 0 1 N N N -4.810  8.898  10.528 0.789   1.620  1.339  H12 EUY 42 
EUY H13 H13 H 0 1 N N N -6.308  10.320 11.779 -1.606  1.368  1.619  H13 EUY 43 
EUY H14 H14 H 0 1 N N N -2.957  12.610 13.151 -1.802  -0.602 -2.196 H14 EUY 44 
EUY H15 H15 H 0 1 N N N -10.904 16.617 15.807 -10.452 0.766  0.559  H15 EUY 45 
EUY H16 H16 H 0 1 N N N -9.166  16.785 17.823 -10.147 -1.916 0.630  H16 EUY 46 
EUY H17 H17 H 0 1 N N N -2.215  4.097  13.126 5.078   0.034  2.559  H17 EUY 47 
EUY H18 H18 H 0 1 N N N -2.893  5.723  12.777 4.972   1.796  2.794  H18 EUY 48 
EUY H19 H19 H 0 1 N N N -2.898  4.457  11.504 3.550   0.886  2.231  H19 EUY 49 
EUY H20 H20 H 0 1 N N N 0.057   6.677  8.146  7.049   -0.696 0.111  H20 EUY 50 
EUY H21 H21 H 0 1 N N N -2.274  5.194  7.311  8.149   -2.533 0.937  H21 EUY 51 
# 
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 
EUY O26 N25 SING N N 1  
EUY N25 C23 SING N N 2  
EUY O24 C23 DOUB N N 3  
EUY C23 C02 SING N N 4  
EUY C01 C02 SING N N 5  
EUY C04 N05 SING N N 6  
EUY C04 C03 SING N N 7  
EUY C02 C03 SING N N 8  
EUY C02 S27 SING N N 9  
EUY C06 N05 SING N N 10 
EUY C06 C07 DOUB N N 11 
EUY N05 C10 SING N N 12 
EUY O29 S27 DOUB N N 13 
EUY S27 C28 SING N N 14 
EUY S27 O30 DOUB N N 15 
EUY O11 C10 DOUB N N 16 
EUY C07 C08 SING N N 17 
EUY C10 C09 SING N N 18 
EUY C08 C09 DOUB N N 19 
EUY C08 C12 SING N N 20 
EUY C13 C12 DOUB Y N 21 
EUY C13 C14 SING Y N 22 
EUY C12 C17 SING Y N 23 
EUY C14 C15 DOUB Y N 24 
EUY C17 C16 DOUB Y N 25 
EUY C15 C16 SING Y N 26 
EUY C15 N18 SING N N 27 
EUY N19 N18 SING Y N 28 
EUY N19 C20 DOUB Y N 29 
EUY N18 N22 SING Y N 30 
EUY C20 C21 SING Y N 31 
EUY N22 C21 DOUB Y N 32 
EUY C13 H1  SING N N 33 
EUY C14 H2  SING N N 34 
EUY C16 H3  SING N N 35 
EUY C17 H4  SING N N 36 
EUY C01 H5  SING N N 37 
EUY C01 H6  SING N N 38 
EUY C01 H7  SING N N 39 
EUY C03 H8  SING N N 40 
EUY C03 H9  SING N N 41 
EUY C04 H10 SING N N 42 
EUY C04 H11 SING N N 43 
EUY C06 H12 SING N N 44 
EUY C07 H13 SING N N 45 
EUY C09 H14 SING N N 46 
EUY C20 H15 SING N N 47 
EUY C21 H16 SING N N 48 
EUY C28 H17 SING N N 49 
EUY C28 H18 SING N N 50 
EUY C28 H19 SING N N 51 
EUY N25 H20 SING N N 52 
EUY O26 H21 SING N N 53 
# 
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 
EUY SMILES           ACDLabs              12.01 "C3(C=C(c1ccc(cc1)n2nccn2)C=CN3CCC(C)(S(C)(=O)=O)C(NO)=O)=O"                                                                                                         
EUY InChI            InChI                1.03  "InChI=1S/C19H21N5O5S/c1-19(18(26)22-27,30(2,28)29)8-12-23-11-7-15(13-17(23)25)14-3-5-16(6-4-14)24-20-9-10-21-24/h3-7,9-11,13,27H,8,12H2,1-2H3,(H,22,26)/t19-/m1/s1" 
EUY InChIKey         InChI                1.03  QSXIGYJNQBFDCD-LJQANCHMSA-N                                                                                                                                          
EUY SMILES_CANONICAL CACTVS               3.385 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O"                                                                                                     
EUY SMILES           CACTVS               3.385 "C[C](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)[S](C)(=O)=O"                                                                                                       
EUY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C"                                                                                                       
EUY SMILES           "OpenEye OEToolkits" 2.0.6 "CC(CCN1C=CC(=CC1=O)c2ccc(cc2)n3nccn3)(C(=O)NO)S(=O)(=O)C"                                                                                                           
# 
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 
EUY "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-{2-oxo-4-[4-(2H-1,2,3-triazol-2-yl)phenyl]pyridin-1(2H)-yl}butanamide"         
EUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-4-[2-oxidanylidene-4-[4-(1,2,3-triazol-2-yl)phenyl]pyridin-1-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EUY "Create component" 2018-02-02 RCSB 
EUY "Initial release"  2019-02-13 RCSB 
# 
