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 #