data_J4S # _chem_comp.id J4S _chem_comp.name "(2R)-2-[(cyclopropylacetyl)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 "C19 H17 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 378.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4S _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 6EE4 _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 J4S N N1 N 0 1 N N N -15.148 9.542 -12.308 -3.148 -0.326 0.199 N J4S 1 J4S CA C1 C 0 1 N N R -14.640 10.924 -12.391 -2.422 0.826 -0.341 CA J4S 2 J4S C C2 C 0 1 N N N -13.746 11.282 -11.207 -2.751 2.052 0.470 C J4S 3 J4S O O1 O 0 1 N N N -12.859 10.536 -10.774 -3.517 1.972 1.408 O J4S 4 J4S CAA C3 C 0 1 Y N N -13.543 10.388 -15.945 1.235 0.711 -1.265 CAA J4S 5 J4S CAB C4 C 0 1 Y N N -13.962 10.130 -14.629 -0.123 0.950 -1.321 CAB J4S 6 J4S CAC C5 C 0 1 Y N N -14.137 11.171 -13.707 -0.940 0.562 -0.274 CAC J4S 7 J4S CAD C6 C 0 1 Y N N -13.894 12.472 -14.132 -0.401 -0.067 0.834 CAD J4S 8 J4S CAE C7 C 0 1 Y N N -13.477 12.744 -15.449 0.956 -0.311 0.901 CAE J4S 9 J4S CAF C8 C 0 1 Y N N -13.282 11.704 -16.355 1.782 0.072 -0.154 CAF J4S 10 J4S CAG C9 C 0 1 Y N N -12.941 11.957 -17.694 3.242 -0.188 -0.088 CAG J4S 11 J4S CAH C10 C 0 1 Y N N -13.883 12.719 -18.409 3.788 -0.826 1.023 CAH J4S 12 J4S CAI C11 C 0 1 Y N N -13.694 13.005 -19.765 5.148 -1.066 1.081 CAI J4S 13 J4S CAJ C12 C 0 1 Y N N -12.578 12.507 -20.407 5.968 -0.673 0.035 CAJ J4S 14 J4S CAK C13 C 0 1 Y N N -11.665 11.729 -19.716 5.428 -0.038 -1.073 CAK J4S 15 J4S CAL C14 C 0 1 Y N N -11.842 11.430 -18.364 4.068 0.201 -1.140 CAL J4S 16 J4S CAS C15 C 0 1 N N N -16.460 9.293 -12.361 -4.414 -0.570 -0.194 CAS J4S 17 J4S CAT C16 C 0 1 N N N -16.826 7.792 -12.357 -5.158 -1.759 0.357 CAT J4S 18 J4S CAV C17 C 0 1 N N N -15.571 6.924 -12.613 -6.563 -1.806 -0.247 CAV J4S 19 J4S CAZ C18 C 0 1 N N N -15.197 6.675 -14.075 -7.521 -2.879 0.274 CAZ J4S 20 J4S CBA C19 C 0 1 N N N -15.776 5.547 -13.243 -6.915 -3.009 -1.125 CBA J4S 21 J4S FAM F1 F 0 1 N N N -10.601 11.281 -20.365 6.231 0.343 -2.091 FAM J4S 22 J4S FAN F2 F 0 1 N N N -12.377 12.771 -21.730 7.297 -0.910 0.095 FAN J4S 23 J4S FAO F3 F 0 1 N N N -14.586 13.758 -20.483 5.678 -1.685 2.159 FAO J4S 24 J4S NAW N2 N 0 1 N N N -14.059 12.446 -10.652 -2.195 3.239 0.154 NAW J4S 25 J4S OAU O2 O 0 1 N N N -17.323 10.183 -12.374 -4.953 0.167 -0.992 OAU J4S 26 J4S OAX O3 O 0 1 N N N -13.257 12.791 -9.563 -2.504 4.391 0.917 OAX J4S 27 J4S H1 H1 H 0 1 N N N -14.504 8.783 -12.211 -2.716 -0.916 0.837 H1 J4S 28 J4S H2 H2 H 0 1 N N N -15.525 11.568 -12.281 -2.716 0.987 -1.378 H2 J4S 29 J4S H3 H3 H 0 1 N N N -13.422 9.572 -16.642 1.872 1.015 -2.082 H3 J4S 30 J4S H4 H4 H 0 1 N N N -14.153 9.112 -14.323 -0.549 1.442 -2.183 H4 J4S 31 J4S H5 H5 H 0 1 N N N -14.028 13.289 -13.439 -1.043 -0.367 1.649 H5 J4S 32 J4S H6 H6 H 0 1 N N N -13.307 13.765 -15.759 1.375 -0.802 1.766 H6 J4S 33 J4S H7 H7 H 0 1 N N N -14.764 13.088 -17.904 3.150 -1.132 1.839 H7 J4S 34 J4S H8 H8 H 0 1 N N N -11.136 10.798 -17.846 3.648 0.695 -2.004 H8 J4S 35 J4S H9 H9 H 0 1 N N N -17.567 7.598 -13.147 -4.622 -2.674 0.102 H9 J4S 36 J4S H10 H10 H 0 1 N N N -17.255 7.527 -11.379 -5.232 -1.671 1.441 H10 J4S 37 J4S H11 H11 H 0 1 N N N -14.743 7.028 -11.896 -6.989 -0.841 -0.522 H11 J4S 38 J4S H12 H12 H 0 1 N N N -14.139 6.649 -14.375 -7.150 -3.552 1.048 H12 J4S 39 J4S H13 H13 H 0 1 N N N -15.795 7.127 -14.880 -8.578 -2.620 0.343 H13 J4S 40 J4S H14 H14 H 0 1 N N N -16.794 5.182 -13.445 -7.572 -2.835 -1.977 H14 J4S 41 J4S H15 H15 H 0 1 N N N -15.137 4.704 -12.940 -6.145 -3.767 -1.272 H15 J4S 42 J4S H16 H16 H 0 1 N N N -14.804 13.025 -10.985 -1.583 3.303 -0.595 H16 J4S 43 J4S H17 H17 H 0 1 N N N -12.626 12.099 -9.402 -2.058 5.194 0.615 H17 J4S 44 # 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 J4S FAN CAJ SING N N 1 J4S FAO CAI SING N N 2 J4S CAJ CAI DOUB Y N 3 J4S CAJ CAK SING Y N 4 J4S FAM CAK SING N N 5 J4S CAI CAH SING Y N 6 J4S CAK CAL DOUB Y N 7 J4S CAH CAG DOUB Y N 8 J4S CAL CAG SING Y N 9 J4S CAG CAF SING N N 10 J4S CAF CAA DOUB Y N 11 J4S CAF CAE SING Y N 12 J4S CAA CAB SING Y N 13 J4S CAE CAD DOUB Y N 14 J4S CAB CAC DOUB Y N 15 J4S CAD CAC SING Y N 16 J4S CAZ CBA SING N N 17 J4S CAZ CAV SING N N 18 J4S CAC CA SING N N 19 J4S CBA CAV SING N N 20 J4S CAV CAT SING N N 21 J4S CA N SING N N 22 J4S CA C SING N N 23 J4S OAU CAS DOUB N N 24 J4S CAS CAT SING N N 25 J4S CAS N SING N N 26 J4S C O DOUB N N 27 J4S C NAW SING N N 28 J4S NAW OAX SING N N 29 J4S N H1 SING N N 30 J4S CA H2 SING N N 31 J4S CAA H3 SING N N 32 J4S CAB H4 SING N N 33 J4S CAD H5 SING N N 34 J4S CAE H6 SING N N 35 J4S CAH H7 SING N N 36 J4S CAL H8 SING N N 37 J4S CAT H9 SING N N 38 J4S CAT H10 SING N N 39 J4S CAV H11 SING N N 40 J4S CAZ H12 SING N N 41 J4S CAZ H13 SING N N 42 J4S CBA H14 SING N N 43 J4S CBA H15 SING N N 44 J4S NAW H16 SING N N 45 J4S OAX H17 SING N N 46 # 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 J4S SMILES ACDLabs 12.01 "N(C(C(=O)NO)c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(CC3CC3)=O" J4S InChI InChI 1.03 "InChI=1S/C19H17F3N2O3/c20-14-8-13(9-15(21)17(14)22)11-3-5-12(6-4-11)18(19(26)24-27)23-16(25)7-10-1-2-10/h3-6,8-10,18,27H,1-2,7H2,(H,23,25)(H,24,26)/t18-/m1/s1" J4S InChIKey InChI 1.03 NTFRXTZRHZAHBL-GOSISDBHSA-N J4S SMILES_CANONICAL CACTVS 3.385 "ONC(=O)[C@H](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J4S SMILES CACTVS 3.385 "ONC(=O)[CH](NC(=O)CC1CC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3" J4S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CC3CC3" J4S SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)CC3CC3" # 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 J4S "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(cyclopropylacetyl)amino]-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide" J4S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-(2-cyclopropylethanoylamino)-~{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 J4S "Create component" 2018-08-13 RCSB J4S "Initial release" 2018-12-26 RCSB #