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 #