data_J0Y
# 
_chem_comp.id                                    J0Y 
_chem_comp.name                                  "(2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H11 F7 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-03 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        424.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J0Y 
_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        6EA1 
_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 
J0Y FBA F1  F 0 1 N N N -16.596 9.025  -9.015  6.316  -1.123 1.071  FBA J0Y 1  
J0Y CAZ C1  C 0 1 N N N -17.515 8.389  -9.777  5.453  -1.981 0.381  CAZ J0Y 2  
J0Y FBB F2  F 0 1 N N N -18.543 9.104  -9.828  6.199  -2.977 -0.258 FBB J0Y 3  
J0Y FBC F3  F 0 1 N N N -17.848 7.207  -9.162  4.564  -2.573 1.284  FBC J0Y 4  
J0Y CAQ C2  C 0 1 N N R -16.983 8.144  -11.230 4.667  -1.184 -0.662 CAQ J0Y 5  
J0Y FAY F4  F 0 1 N N N -15.899 7.329  -11.211 5.557  -0.593 -1.565 FAY J0Y 6  
J0Y CAP C3  C 0 1 N N N -16.535 9.489  -11.814 3.864  -0.111 0.027  CAP J0Y 7  
J0Y OAR O1  O 0 1 N N N -17.367 10.346 -12.078 4.375  0.568  0.892  OAR J0Y 8  
J0Y N   N1  N 0 1 N N N -15.213 9.637  -11.983 2.577  0.093  -0.318 N   J0Y 9  
J0Y CA  C4  C 0 1 N N R -14.628 10.950 -12.346 1.796  1.136  0.352  CA  J0Y 10 
J0Y C   C5  C 0 1 N N N -13.672 11.299 -11.207 2.037  2.459  -0.328 C   J0Y 11 
J0Y O   O2  O 0 1 N N N -12.781 10.513 -10.868 2.788  2.524  -1.278 O   J0Y 12 
J0Y NAS N2  N 0 1 N N N -14.000 12.414 -10.573 1.419  3.569  0.120  NAS J0Y 13 
J0Y OAU O3  O 0 1 N N N -13.183 12.800 -9.490  1.646  4.813  -0.519 OAU J0Y 14 
J0Y CAJ C6  C 0 1 Y N N -14.123 11.110 -13.669 0.330  0.792  0.276  CAJ J0Y 15 
J0Y CAK C7  C 0 1 Y N N -14.008 10.055 -14.563 -0.487 1.018  1.369  CAK J0Y 16 
J0Y CAL C8  C 0 1 Y N N -13.563 10.281 -15.874 -1.830 0.705  1.306  CAL J0Y 17 
J0Y CAI C9  C 0 1 Y N N -13.804 12.395 -14.097 -0.193 0.258  -0.887 CAI J0Y 18 
J0Y CAH C10 C 0 1 Y N N -13.374 12.640 -15.417 -1.535 -0.058 -0.962 CAH J0Y 19 
J0Y CAG C11 C 0 1 Y N N -13.224 11.569 -16.299 -2.362 0.161  0.138  CAG J0Y 20 
J0Y CAC C12 C 0 1 Y N N -12.866 11.796 -17.636 -3.804 -0.178 0.064  CAC J0Y 21 
J0Y CAB C13 C 0 1 Y N N -11.770 11.264 -18.289 -4.335 -0.722 -1.104 CAB J0Y 22 
J0Y CAA C14 C 0 1 Y N N -11.569 11.568 -19.636 -5.679 -1.036 -1.169 CAA J0Y 23 
J0Y FAV F5  F 0 1 N N N -10.515 11.080 -20.253 -6.194 -1.564 -2.302 FAV J0Y 24 
J0Y CAF C15 C 0 1 Y N N -12.450 12.383 -20.333 -6.499 -0.811 -0.074 CAF J0Y 25 
J0Y FAW F6  F 0 1 N N N -12.266 12.692 -21.694 -7.814 -1.115 -0.144 FAW J0Y 26 
J0Y CAE C16 C 0 1 Y N N -13.548 12.908 -19.694 -5.975 -0.270 1.090  CAE J0Y 27 
J0Y FAX F7  F 0 1 N N N -14.426 13.706 -20.423 -6.778 -0.053 2.155  FAX J0Y 28 
J0Y CAD C17 C 0 1 Y N N -13.756 12.626 -18.348 -4.630 0.041  1.164  CAD J0Y 29 
J0Y H1  H1  H 0 1 N N N -17.798 7.733  -11.844 3.995  -1.853 -1.199 H1  J0Y 30 
J0Y H2  H2  H 0 1 N N N -14.611 8.848  -11.862 2.168  -0.451 -1.009 H2  J0Y 31 
J0Y H3  H3  H 0 1 N N N -15.454 11.671 -12.250 2.100  1.203  1.396  H3  J0Y 32 
J0Y H4  H4  H 0 1 N N N -14.792 12.958 -10.850 0.819  3.517  0.880  H4  J0Y 33 
J0Y H5  H5  H 0 1 N N N -12.511 12.144 -9.350  1.160  5.551  -0.127 H5  J0Y 34 
J0Y H6  H6  H 0 1 N N N -14.263 9.054  -14.248 -0.074 1.439  2.274  H6  J0Y 35 
J0Y H7  H7  H 0 1 N N N -13.482 9.452  -16.562 -2.467 0.881  2.159  H7  J0Y 36 
J0Y H8  H8  H 0 1 N N N -13.887 13.220 -13.405 0.449  0.088  -1.739 H8  J0Y 37 
J0Y H9  H9  H 0 1 N N N -13.163 13.648 -15.743 -1.942 -0.474 -1.871 H9  J0Y 38 
J0Y H10 H10 H 0 1 N N N -11.079 10.622 -17.764 -3.696 -0.897 -1.957 H10 J0Y 39 
J0Y H11 H11 H 0 1 N N N -14.611 13.049 -17.841 -4.222 0.463  2.071  H11 J0Y 40 
# 
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 
J0Y FAW CAF SING N N 1  
J0Y FAX CAE SING N N 2  
J0Y CAF CAE DOUB Y N 3  
J0Y CAF CAA SING Y N 4  
J0Y FAV CAA SING N N 5  
J0Y CAE CAD SING Y N 6  
J0Y CAA CAB DOUB Y N 7  
J0Y CAD CAC DOUB Y N 8  
J0Y CAB CAC SING Y N 9  
J0Y CAC CAG SING N N 10 
J0Y CAG CAL DOUB Y N 11 
J0Y CAG CAH SING Y N 12 
J0Y CAL CAK SING Y N 13 
J0Y CAH CAI DOUB Y N 14 
J0Y CAK CAJ DOUB Y N 15 
J0Y CAI CAJ SING Y N 16 
J0Y CAJ CA  SING N N 17 
J0Y CA  N   SING N N 18 
J0Y CA  C   SING N N 19 
J0Y OAR CAP DOUB N N 20 
J0Y N   CAP SING N N 21 
J0Y CAP CAQ SING N N 22 
J0Y CAQ FAY SING N N 23 
J0Y CAQ CAZ SING N N 24 
J0Y C   O   DOUB N N 25 
J0Y C   NAS SING N N 26 
J0Y NAS OAU SING N N 27 
J0Y FBB CAZ SING N N 28 
J0Y CAZ FBC SING N N 29 
J0Y CAZ FBA SING N N 30 
J0Y CAQ H1  SING N N 31 
J0Y N   H2  SING N N 32 
J0Y CA  H3  SING N N 33 
J0Y NAS H4  SING N N 34 
J0Y OAU H5  SING N N 35 
J0Y CAK H6  SING N N 36 
J0Y CAL H7  SING N N 37 
J0Y CAI H8  SING N N 38 
J0Y CAH H9  SING N N 39 
J0Y CAB H10 SING N N 40 
J0Y CAD H11 SING N N 41 
# 
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 
J0Y SMILES           ACDLabs              12.01 "FC(F)(F)C(F)C(=O)NC(C(=O)NO)c1ccc(cc1)c2cc(F)c(c(c2)F)F"                                                                                                    
J0Y InChI            InChI                1.03  "InChI=1S/C17H11F7N2O3/c18-10-5-9(6-11(19)12(10)20)7-1-3-8(4-2-7)13(15(27)26-29)25-16(28)14(21)17(22,23)24/h1-6,13-14,29H,(H,25,28)(H,26,27)/t13-,14-/m1/s1" 
J0Y InChIKey         InChI                1.03  RMDXUADAMJFUFR-ZIAGYGMSSA-N                                                                                                                                  
J0Y SMILES_CANONICAL CACTVS               3.385 "ONC(=O)[C@H](NC(=O)[C@@H](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c2"                                                                                           
J0Y SMILES           CACTVS               3.385 "ONC(=O)[CH](NC(=O)[CH](F)C(F)(F)F)c1ccc(cc1)c2cc(F)c(F)c(F)c2"                                                                                              
J0Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)[C@H](C(F)(F)F)F"                                                                                            
J0Y SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C(C(F)(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 
J0Y "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2,3,3,3-tetrafluoro-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]propanamide"                            
J0Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2,3,3,3-tetrakis(fluoranyl)-~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J0Y "Create component" 2018-08-03 RCSB 
J0Y "Initial release"  2018-12-26 RCSB 
# 
