data_J6A
# 
_chem_comp.id                                    J6A 
_chem_comp.name                                  "(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 F3 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-14 
_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                        420.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J6A 
_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        6EED 
_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 
J6A CAP C1  C 0 1 N N N 16.034 6.675  14.602 -6.468 -0.173 0.170  CAP J6A 1  
J6A CAN C2  C 0 1 N N N 15.308 5.839  15.711 -7.872 -0.129 -0.434 CAN J6A 2  
J6A CAM C3  C 0 1 N N N 15.357 4.340  15.309 -8.646 -1.382 -0.019 CAM J6A 3  
J6A CAO C4  C 0 1 N N N 14.657 4.138  13.959 -7.911 -2.625 -0.524 CAO J6A 4  
J6A CAQ C5  C 0 1 N N N 15.415 4.902  12.903 -6.506 -2.669 0.080  CAQ J6A 5  
J6A CBC C6  C 0 1 N N N 15.378 6.404  13.228 -5.733 -1.416 -0.336 CBC J6A 6  
J6A CAR C7  C 0 1 N N N 16.108 7.186  12.070 -4.328 -1.460 0.269  CAR J6A 7  
J6A CAU C8  C 0 1 N N N 16.114 8.742  12.334 -3.526 -0.289 -0.239 CAU J6A 8  
J6A OAA O1  O 0 1 N N N 17.117 9.345  12.740 -4.029 0.502  -1.008 OAA J6A 9  
J6A N   N1  N 0 1 N N N 14.927 9.288  12.115 -2.251 -0.122 0.162  N   J6A 10 
J6A CA  C9  C 0 1 N N R 14.610 10.731 12.285 -1.471 1.016  -0.332 CA  J6A 11 
J6A C   C10 C 0 1 N N N 13.689 11.144 11.161 -1.747 2.224  0.526  C   J6A 12 
J6A O   O2  O 0 1 N N N 12.758 10.431 10.761 -2.519 2.143  1.458  O   J6A 13 
J6A NAS N2  N 0 1 N N N 14.022 12.300 10.602 -1.136 3.395  0.257  NAS J6A 14 
J6A OAC O3  O 0 1 N N N 13.155 12.757 9.583  -1.396 4.530  1.063  OAC J6A 15 
J6A CBA C11 C 0 1 Y N N 14.104 11.001 13.617 -0.003 0.683  -0.272 CBA J6A 16 
J6A CAJ C12 C 0 1 Y N N 13.797 9.970  14.498 0.502  -0.017 0.809  CAJ J6A 17 
J6A CAH C13 C 0 1 Y N N 13.375 10.285 15.806 1.845  -0.325 0.869  CAH J6A 18 
J6A CAI C14 C 0 1 Y N N 13.979 12.326 14.040 0.835  1.074  -1.301 CAI J6A 19 
J6A CAG C15 C 0 1 Y N N 13.559 12.641 15.340 2.181  0.771  -1.251 CAG J6A 20 
J6A CAY C16 C 0 1 Y N N 13.244 11.609 16.236 2.695  0.071  -0.162 CAY J6A 21 
J6A CAZ C17 C 0 1 Y N N 12.893 11.875 17.592 4.141  -0.258 -0.103 CAZ J6A 22 
J6A CAK C18 C 0 1 Y N N 11.763 11.370 18.247 4.990  0.139  -1.135 CAK J6A 23 
J6A CAW C19 C 0 1 Y N N 11.567 11.656 19.596 6.336  -0.169 -1.077 CAW J6A 24 
J6A FAD F1  F 0 1 N N N 10.511 11.232 20.252 7.159  0.216  -2.076 FAD J6A 25 
J6A CBB C20 C 0 1 Y N N 12.480 12.403 20.302 6.842  -0.871 0.007  CBB J6A 26 
J6A FAF F2  F 0 1 N N N 12.244 12.699 21.626 8.159  -1.169 0.060  FAF J6A 27 
J6A CAX C21 C 0 1 Y N N 13.597 12.912 19.689 6.000  -1.267 1.035  CAX J6A 28 
J6A FAE F3  F 0 1 N N N 14.531 13.626 20.448 6.498  -1.951 2.089  FAE J6A 29 
J6A CAL C22 C 0 1 Y N N 13.825 12.620 18.347 4.654  -0.958 0.987  CAL J6A 30 
J6A H1  H1  H 0 1 N N N 17.095 6.387  14.563 -5.917 0.720  -0.126 H1  J6A 31 
J6A H2  H2  H 0 1 N N N 15.953 7.746  14.840 -6.541 -0.211 1.257  H2  J6A 32 
J6A H3  H3  H 0 1 N N N 15.817 5.981  16.676 -8.395 0.757  -0.074 H3  J6A 33 
J6A H4  H4  H 0 1 N N N 14.261 6.166  15.797 -7.799 -0.091 -1.521 H4  J6A 34 
J6A H5  H5  H 0 1 N N N 14.848 3.740  16.077 -8.719 -1.420 1.068  H5  J6A 35 
J6A H6  H6  H 0 1 N N N 16.406 4.018  15.228 -9.646 -1.351 -0.449 H6  J6A 36 
J6A H7  H7  H 0 1 N N N 13.624 4.513  14.018 -8.462 -3.518 -0.228 H7  J6A 37 
J6A H8  H8  H 0 1 N N N 14.645 3.068  13.705 -7.838 -2.588 -1.611 H8  J6A 38 
J6A H9  H9  H 0 1 N N N 14.951 4.728  11.921 -6.580 -2.707 1.167  H9  J6A 39 
J6A H10 H10 H 0 1 N N N 16.460 4.558  12.881 -5.983 -3.555 -0.280 H10 J6A 40 
J6A H11 H11 H 0 1 N N N 14.330 6.735  13.264 -5.660 -1.378 -1.422 H11 J6A 41 
J6A H12 H12 H 0 1 N N N 15.588 6.987  11.121 -4.398 -1.408 1.355  H12 J6A 42 
J6A H13 H13 H 0 1 N N N 17.147 6.832  12.000 -3.837 -2.389 -0.020 H13 J6A 43 
J6A H14 H14 H 0 1 N N N 14.189 8.685  11.813 -1.849 -0.754 0.777  H14 J6A 44 
J6A H15 H15 H 0 1 N N N 15.548 11.292 12.159 -1.753 1.230  -1.362 H15 J6A 45 
J6A H16 H16 H 0 1 N N N 14.832 12.814 10.883 -0.519 3.461  -0.488 H16 J6A 46 
J6A H17 H17 H 0 1 N N N 12.474 12.112 9.434  -0.912 5.323  0.794  H17 J6A 47 
J6A H18 H18 H 0 1 N N N 13.881 8.940  14.184 -0.158 -0.324 1.608  H18 J6A 48 
J6A H19 H19 H 0 1 N N N 13.147 9.483  16.493 2.238  -0.872 1.714  H19 J6A 49 
J6A H20 H20 H 0 1 N N N 14.211 13.125 13.351 0.435  1.616  -2.145 H20 J6A 50 
J6A H21 H21 H 0 1 N N N 13.478 13.673 15.650 2.834  1.076  -2.056 H21 J6A 51 
J6A H22 H22 H 0 1 N N N 11.049 10.763 17.710 4.596  0.685  -1.979 H22 J6A 52 
J6A H23 H23 H 0 1 N N N 14.731 12.970 17.875 4.000  -1.263 1.790  H23 J6A 53 
# 
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 
J6A OAC NAS SING N N 1  
J6A NAS C   SING N N 2  
J6A O   C   DOUB N N 3  
J6A C   CA  SING N N 4  
J6A CAR CAU SING N N 5  
J6A CAR CBC SING N N 6  
J6A N   CA  SING N N 7  
J6A N   CAU SING N N 8  
J6A CA  CBA SING N N 9  
J6A CAU OAA DOUB N N 10 
J6A CAQ CBC SING N N 11 
J6A CAQ CAO SING N N 12 
J6A CBC CAP SING N N 13 
J6A CBA CAI DOUB Y N 14 
J6A CBA CAJ SING Y N 15 
J6A CAO CAM SING N N 16 
J6A CAI CAG SING Y N 17 
J6A CAJ CAH DOUB Y N 18 
J6A CAP CAN SING N N 19 
J6A CAM CAN SING N N 20 
J6A CAG CAY DOUB Y N 21 
J6A CAH CAY SING Y N 22 
J6A CAY CAZ SING N N 23 
J6A CAZ CAK DOUB Y N 24 
J6A CAZ CAL SING Y N 25 
J6A CAK CAW SING Y N 26 
J6A CAL CAX DOUB Y N 27 
J6A CAW FAD SING N N 28 
J6A CAW CBB DOUB Y N 29 
J6A CAX CBB SING Y N 30 
J6A CAX FAE SING N N 31 
J6A CBB FAF SING N N 32 
J6A CAP H1  SING N N 33 
J6A CAP H2  SING N N 34 
J6A CAN H3  SING N N 35 
J6A CAN H4  SING N N 36 
J6A CAM H5  SING N N 37 
J6A CAM H6  SING N N 38 
J6A CAO H7  SING N N 39 
J6A CAO H8  SING N N 40 
J6A CAQ H9  SING N N 41 
J6A CAQ H10 SING N N 42 
J6A CBC H11 SING N N 43 
J6A CAR H12 SING N N 44 
J6A CAR H13 SING N N 45 
J6A N   H14 SING N N 46 
J6A CA  H15 SING N N 47 
J6A NAS H16 SING N N 48 
J6A OAC H17 SING N N 49 
J6A CAJ H18 SING N N 50 
J6A CAH H19 SING N N 51 
J6A CAI H20 SING N N 52 
J6A CAG H21 SING N N 53 
J6A CAK H22 SING N N 54 
J6A CAL H23 SING N N 55 
# 
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 
J6A SMILES           ACDLabs              12.01 "C1CCCCC1CC(=O)NC(c2ccc(cc2)c3cc(F)c(F)c(F)c3)C(=O)NO"                                                                                                                      
J6A InChI            InChI                1.03  "InChI=1S/C22H23F3N2O3/c23-17-11-16(12-18(24)20(17)25)14-6-8-15(9-7-14)21(22(29)27-30)26-19(28)10-13-4-2-1-3-5-13/h6-9,11-13,21,30H,1-5,10H2,(H,26,28)(H,27,29)/t21-/m1/s1" 
J6A InChIKey         InChI                1.03  RSVDOQRQHCVNDT-OAQYLSRUSA-N                                                                                                                                                 
J6A SMILES_CANONICAL CACTVS               3.385 "ONC(=O)[C@H](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3"                                                                                                                  
J6A SMILES           CACTVS               3.385 "ONC(=O)[CH](NC(=O)CC1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3"                                                                                                                   
J6A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CCCCC3"                                                                                                                  
J6A SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CCCCC3"                                                                                                                      
# 
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 
J6A "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-[(cyclohexylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide"          
J6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(2-cyclohexylethanoylamino)-~{N}-oxidanyl-2-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J6A "Create component" 2018-08-14 RCSB 
J6A "Initial release"  2018-12-26 RCSB 
# 
