data_J4P # _chem_comp.id J4P _chem_comp.name "(2R)-2-[(cyclopentylacetyl)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 "C21 H21 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 2018-08-13 _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 406.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4P _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 6EE6 _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 J4P N N1 N 0 1 N N N 166.398 226.844 11.988 -2.598 -0.099 -0.392 N J4P 1 J4P CA C1 C 0 1 N N R 165.772 228.147 12.331 -1.812 -1.127 0.295 CA J4P 2 J4P C C2 C 0 1 N N N 164.813 228.485 11.196 -2.025 -2.457 -0.380 C J4P 3 J4P O O1 O 0 1 N N N 163.946 227.691 10.827 -2.761 -2.539 -1.340 O J4P 4 J4P CAG C3 C 0 1 Y N N 164.584 229.846 15.398 1.794 -0.638 1.296 CAG J4P 5 J4P CAH C4 C 0 1 Y N N 164.618 227.490 15.846 1.519 0.107 -0.980 CAH J4P 6 J4P CAI C5 C 0 1 Y N N 165.020 229.582 14.099 0.455 -0.970 1.343 CAI J4P 7 J4P CAJ C6 C 0 1 Y N N 165.063 227.232 14.538 0.180 -0.223 -0.920 CAJ J4P 8 J4P CAK C7 C 0 1 Y N N 164.895 229.839 18.349 4.585 0.069 1.191 CAK J4P 9 J4P CAL C8 C 0 1 Y N N 162.909 228.483 18.283 4.310 0.815 -1.086 CAL J4P 10 J4P CAM C9 C 0 1 N N N 168.596 226.236 7.621 -8.137 2.487 0.004 CAM J4P 11 J4P CAN C10 C 0 1 N N N 169.654 225.134 7.845 -7.415 2.557 1.365 CAN J4P 12 J4P CAO C11 C 0 1 N N N 167.914 226.384 8.984 -7.011 2.150 -1.006 CAO J4P 13 J4P CAP C12 C 0 1 N N N 169.224 224.473 9.153 -6.136 1.713 1.229 CAP J4P 14 J4P CAQ C13 C 0 1 N N N 168.228 225.387 11.314 -4.700 1.149 -0.770 CAQ J4P 15 J4P CAT C14 C 0 1 N N N 167.732 226.722 11.878 -3.891 0.092 -0.063 CAT J4P 16 J4P CAV C15 C 0 1 Y N N 164.684 230.124 19.701 5.924 0.410 1.137 CAV J4P 17 J4P CAW C16 C 0 1 Y N N 162.701 228.789 19.633 5.647 1.163 -1.129 CAW J4P 18 J4P CAX C17 C 0 1 Y N N 164.356 228.796 16.284 2.334 -0.094 0.132 CAX J4P 19 J4P CAY C18 C 0 1 Y N N 163.993 229.044 17.617 3.771 0.271 0.078 CAY J4P 20 J4P CAZ C19 C 0 1 Y N N 165.266 228.288 13.652 -0.350 -0.763 0.238 CAZ J4P 21 J4P CBA C20 C 0 1 Y N N 163.578 229.605 20.334 6.455 0.956 -0.021 CBA J4P 22 J4P CBB C21 C 0 1 N N N 168.902 225.712 9.954 -6.124 1.159 -0.211 CBB J4P 23 J4P FAD F1 F 0 1 N N N 165.553 230.921 20.460 6.715 0.210 2.214 FAD J4P 24 J4P FAE F2 F 0 1 N N N 161.673 228.324 20.268 6.167 1.706 -2.252 FAE J4P 25 J4P FAF F3 F 0 1 N N N 163.353 229.853 21.656 7.764 1.288 -0.071 FAF J4P 26 J4P NAR N2 N 0 1 N N N 165.084 229.646 10.580 -1.397 -3.556 0.083 NAR J4P 27 J4P OAA O2 O 0 1 N N N 168.534 227.621 12.135 -4.403 -0.586 0.803 OAA J4P 28 J4P OAC O3 O 0 1 N N N 164.249 229.983 9.563 -1.597 -4.806 -0.551 OAC J4P 29 J4P H1 H1 H 0 1 N N N 165.817 226.044 11.836 -2.188 0.446 -1.082 H1 J4P 30 J4P H2 H2 H 0 1 N N N 166.582 228.886 12.241 -2.129 -1.192 1.335 H2 J4P 31 J4P H3 H3 H 0 1 N N N 164.423 230.865 15.717 2.421 -0.796 2.161 H3 J4P 32 J4P H4 H4 H 0 1 N N N 164.475 226.665 16.528 1.933 0.528 -1.884 H4 J4P 33 J4P H5 H5 H 0 1 N N N 165.171 230.408 13.420 0.035 -1.391 2.244 H5 J4P 34 J4P H6 H6 H 0 1 N N N 165.247 226.216 14.220 -0.452 -0.068 -1.782 H6 J4P 35 J4P H7 H7 H 0 1 N N N 165.769 230.237 17.855 4.172 -0.356 2.093 H7 J4P 36 J4P H8 H8 H 0 1 N N N 162.234 227.818 17.764 3.681 0.976 -1.949 H8 J4P 37 J4P H9 H9 H 0 1 N N N 169.074 227.180 7.319 -8.890 1.699 0.012 H9 J4P 38 J4P H10 H10 H 0 1 N N N 167.870 225.930 6.853 -8.591 3.448 -0.237 H10 J4P 39 J4P H11 H11 H 0 1 N N N 169.645 224.409 7.018 -7.158 3.590 1.599 H11 J4P 40 J4P H12 H12 H 0 1 N N N 170.660 225.570 7.939 -8.053 2.144 2.148 H12 J4P 41 J4P H13 H13 H 0 1 N N N 167.772 227.444 9.240 -7.421 1.673 -1.896 H13 J4P 42 J4P H14 H14 H 0 1 N N N 166.941 225.870 8.995 -6.449 3.045 -1.270 H14 J4P 43 J4P H15 H15 H 0 1 N N N 168.342 223.829 9.019 -5.258 2.336 1.396 H15 J4P 44 J4P H16 H16 H 0 1 N N N 170.039 223.889 9.607 -6.152 0.891 1.945 H16 J4P 45 J4P H17 H17 H 0 1 N N N 167.383 224.699 11.165 -4.241 2.125 -0.611 H17 J4P 46 J4P H18 H18 H 0 1 N N N 168.956 224.931 12.001 -4.730 0.930 -1.837 H18 J4P 47 J4P H19 H19 H 0 1 N N N 169.795 226.337 10.101 -6.553 0.157 -0.238 H19 J4P 48 J4P H20 H20 H 0 1 N N N 165.852 230.226 10.852 -0.808 -3.491 0.851 H20 J4P 49 J4P H21 H21 H 0 1 N N N 163.613 229.289 9.432 -1.105 -5.535 -0.147 H21 J4P 50 # 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 J4P CAM CAN SING N N 1 J4P CAM CAO SING N N 2 J4P CAN CAP SING N N 3 J4P CAO CBB SING N N 4 J4P CAP CBB SING N N 5 J4P OAC NAR SING N N 6 J4P CBB CAQ SING N N 7 J4P NAR C SING N N 8 J4P O C DOUB N N 9 J4P C CA SING N N 10 J4P CAQ CAT SING N N 11 J4P CAT N SING N N 12 J4P CAT OAA DOUB N N 13 J4P N CA SING N N 14 J4P CA CAZ SING N N 15 J4P CAZ CAI DOUB Y N 16 J4P CAZ CAJ SING Y N 17 J4P CAI CAG SING Y N 18 J4P CAJ CAH DOUB Y N 19 J4P CAG CAX DOUB Y N 20 J4P CAH CAX SING Y N 21 J4P CAX CAY SING N N 22 J4P CAY CAL DOUB Y N 23 J4P CAY CAK SING Y N 24 J4P CAL CAW SING Y N 25 J4P CAK CAV DOUB Y N 26 J4P CAW FAE SING N N 27 J4P CAW CBA DOUB Y N 28 J4P CAV CBA SING Y N 29 J4P CAV FAD SING N N 30 J4P CBA FAF SING N N 31 J4P N H1 SING N N 32 J4P CA H2 SING N N 33 J4P CAG H3 SING N N 34 J4P CAH H4 SING N N 35 J4P CAI H5 SING N N 36 J4P CAJ H6 SING N N 37 J4P CAK H7 SING N N 38 J4P CAL H8 SING N N 39 J4P CAM H9 SING N N 40 J4P CAM H10 SING N N 41 J4P CAN H11 SING N N 42 J4P CAN H12 SING N N 43 J4P CAO H13 SING N N 44 J4P CAO H14 SING N N 45 J4P CAP H15 SING N N 46 J4P CAP H16 SING N N 47 J4P CAQ H17 SING N N 48 J4P CAQ H18 SING N N 49 J4P CBB H19 SING N N 50 J4P NAR H20 SING N N 51 J4P OAC H21 SING N N 52 # 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 J4P SMILES ACDLabs 12.01 "N(C(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)C(CC3CCCC3)=O" J4P InChI InChI 1.03 "InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)19(16)24)13-5-7-14(8-6-13)20(21(28)26-29)25-18(27)9-12-3-1-2-4-12/h5-8,10-12,20,29H,1-4,9H2,(H,25,27)(H,26,28)/t20-/m1/s1" J4P InChIKey InChI 1.03 HNDYSIVAWBSELI-HXUWFJFHSA-N J4P SMILES_CANONICAL CACTVS 3.385 "ONC(=O)[C@H](NC(=O)CC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J4P SMILES CACTVS 3.385 "ONC(=O)[CH](NC(=O)CC1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J4P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CCCC3" J4P SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CCCC3" # 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 J4P "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(cyclopentylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide" J4P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(2-cyclopentylethanoylamino)-~{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 J4P "Create component" 2018-08-13 RCSB J4P "Initial release" 2018-12-26 RCSB #