data_6TF # _chem_comp.id 6TF _chem_comp.name "N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H24 F4 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2021-03-13 _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 536.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TF _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 5KJ2 _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 6TF C4 C1 C 0 1 Y N N 33.615 8.151 181.087 5.288 0.456 -0.575 C4 6TF 1 6TF C5 C2 C 0 1 Y N N 37.297 11.866 190.516 -6.284 -2.406 -1.200 C5 6TF 2 6TF C6 C3 C 0 1 Y N N 35.806 10.101 189.861 -4.600 -3.438 0.160 C6 6TF 3 6TF C7 C4 C 0 1 Y N N 35.408 6.773 180.307 5.198 -1.785 0.282 C7 6TF 4 6TF C8 C5 C 0 1 Y N N 35.817 8.527 181.873 3.395 -0.266 0.711 C8 6TF 5 6TF C10 C6 C 0 1 Y N N 35.890 12.135 188.607 -4.969 -1.076 0.295 C10 6TF 6 6TF C13 C7 C 0 1 N N N 36.709 9.485 184.073 0.918 -0.306 0.451 C13 6TF 7 6TF C15 C8 C 0 1 N N N 34.938 11.750 185.420 -2.217 0.612 0.670 C15 6TF 8 6TF C17 C9 C 0 1 N N N 37.750 7.305 181.229 3.045 -2.415 1.656 C17 6TF 9 6TF C20 C10 C 0 1 N N N 32.454 12.490 187.984 -4.430 0.762 -2.060 C20 6TF 10 6TF C21 C11 C 0 1 N N N 31.941 4.416 176.704 10.194 0.739 -1.868 C21 6TF 11 6TF C22 C12 C 0 1 N N N 35.436 13.014 187.496 -4.620 0.267 0.882 C22 6TF 12 6TF C24 C13 C 0 1 N N S 33.057 12.745 186.616 -3.640 1.593 -1.047 C24 6TF 13 6TF C1 C14 C 0 1 Y N N 34.483 8.876 181.879 4.058 0.716 -0.007 C1 6TF 14 6TF C2 C15 C 0 1 Y N N 36.868 12.619 189.445 -5.967 -1.176 -0.657 C2 6TF 15 6TF C3 C16 C 0 1 Y N N 35.367 10.871 188.809 -4.281 -2.205 0.697 C3 6TF 16 6TF C9 C17 C 0 1 Y N N 36.277 7.502 181.092 3.964 -1.521 0.850 C9 6TF 17 6TF C11 C18 C 0 1 Y N N 34.064 7.107 180.295 5.864 -0.800 -0.432 C11 6TF 18 6TF C12 C19 C 0 1 Y N N 36.754 10.616 190.710 -5.603 -3.540 -0.790 C12 6TF 19 6TF C14 C20 C 0 1 N N N 36.965 11.444 182.944 0.751 1.560 1.646 C14 6TF 20 6TF C16 C21 C 0 1 N N N 33.279 5.724 178.335 8.028 -0.088 -1.119 C16 6TF 21 6TF C18 C22 C 0 1 N N N 38.135 8.279 182.336 2.065 -1.446 2.369 C18 6TF 22 6TF C19 C23 C 0 1 N N R 36.933 9.178 182.616 2.068 -0.239 1.422 C19 6TF 23 6TF C23 C24 C 0 1 N N N 36.445 11.581 185.350 -1.020 1.178 -0.049 C23 6TF 24 6TF C25 C25 C 0 1 N N N 32.760 14.137 186.089 -4.409 2.877 -0.731 C25 6TF 25 6TF N26 N1 N 0 1 N N N 36.734 10.848 184.146 0.201 0.818 0.676 N26 6TF 26 6TF N27 N2 N 0 1 N N N 33.094 6.417 179.526 7.111 -1.070 -1.006 N27 6TF 27 6TF N28 N3 N 0 1 N N N 32.074 5.213 177.899 9.198 -0.328 -1.744 N28 6TF 28 6TF N29 N4 N 0 1 N N N 34.489 12.418 186.558 -3.456 0.818 0.183 N29 6TF 29 6TF O30 O1 O 0 1 N N N 36.550 8.680 184.982 0.686 -1.179 -0.357 O30 6TF 30 6TF O31 O2 O 0 1 N N N 37.021 12.634 182.660 0.293 2.616 2.032 O31 6TF 31 6TF O32 O3 O 0 1 N N N 34.199 11.341 184.529 -2.065 -0.030 1.688 O32 6TF 32 6TF O33 O4 O 0 1 N N N 34.346 5.542 177.755 7.799 1.013 -0.658 O33 6TF 33 6TF O34 O5 O 0 1 N N N 37.156 10.455 182.032 1.870 1.001 2.146 O34 6TF 34 6TF F35 F1 F 0 1 N N N 37.156 9.893 191.744 -5.917 -4.744 -1.316 F35 6TF 35 6TF F36 F2 F 0 1 N N N 31.425 14.279 185.933 -3.758 3.569 0.296 F36 6TF 36 6TF F37 F3 F 0 1 N N N 33.317 14.386 184.888 -4.463 3.682 -1.874 F37 6TF 37 6TF F38 F4 F 0 1 N N N 33.186 15.146 186.871 -5.708 2.555 -0.325 F38 6TF 38 6TF H1 H1 H 0 1 N N N 32.565 8.403 181.085 5.799 1.225 -1.135 H1 6TF 39 6TF H2 H2 H 0 1 N N N 38.047 12.250 191.192 -7.066 -2.484 -1.941 H2 6TF 40 6TF H3 H3 H 0 1 N N N 35.411 9.108 190.016 -4.068 -4.321 0.480 H3 6TF 41 6TF H4 H4 H 0 1 N N N 35.772 5.951 179.708 5.642 -2.763 0.392 H4 6TF 42 6TF H5 H5 H 0 1 N N N 37.984 6.269 181.517 2.497 -3.098 1.008 H5 6TF 43 6TF H6 H6 H 0 1 N N N 32.703 11.469 188.310 -4.567 1.339 -2.975 H6 6TF 44 6TF H7 H7 H 0 1 N N N 32.861 13.215 188.705 -3.882 -0.153 -2.286 H7 6TF 45 6TF H8 H8 H 0 1 N N N 31.361 12.601 187.929 -5.404 0.509 -1.642 H8 6TF 46 6TF H9 H9 H 0 1 N N N 30.888 4.129 176.570 11.067 0.361 -2.399 H9 6TF 47 6TF H10 H10 H 0 1 N N N 32.275 5.001 175.834 9.765 1.575 -2.422 H10 6TF 48 6TF H11 H11 H 0 1 N N N 32.559 3.511 176.797 10.490 1.077 -0.874 H11 6TF 49 6TF H12 H12 H 0 1 N N N 36.325 13.324 186.927 -5.466 0.945 0.768 H12 6TF 50 6TF H13 H13 H 0 1 N N N 34.958 13.900 187.940 -4.386 0.152 1.940 H13 6TF 51 6TF H14 H14 H 0 1 N N N 32.552 12.049 185.930 -2.666 1.846 -1.466 H14 6TF 52 6TF H15 H15 H 0 1 N N N 34.127 9.694 182.487 3.609 1.692 -0.123 H15 6TF 53 6TF H16 H16 H 0 1 N N N 37.301 13.592 189.263 -6.497 -0.291 -0.977 H16 6TF 54 6TF H17 H17 H 0 1 N N N 34.612 10.487 188.139 -3.502 -2.127 1.441 H17 6TF 55 6TF H18 H18 H 0 1 N N N 38.404 7.722 183.246 1.069 -1.885 2.440 H18 6TF 56 6TF H19 H19 H 0 1 N N N 36.803 11.022 186.227 -0.977 0.770 -1.059 H19 6TF 57 6TF H20 H20 H 0 1 N N N 36.934 12.566 185.318 -1.106 2.263 -0.099 H20 6TF 58 6TF H21 H21 H 0 1 N N N 32.161 6.430 179.885 7.316 -1.964 -1.322 H21 6TF 59 6TF H22 H22 H 0 1 N N N 31.253 5.404 178.437 9.380 -1.206 -2.113 H22 6TF 60 6TF H23 H23 H 0 1 N N N 38.269 7.550 180.291 3.624 -2.975 2.391 H23 6TF 61 6TF H24 H24 H 0 1 N N N 38.991 8.890 182.014 2.440 -1.171 3.355 H24 6TF 62 # # 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 6TF C21 N28 SING N N 1 6TF O33 C16 DOUB N N 2 6TF N28 C16 SING N N 3 6TF C16 N27 SING N N 4 6TF N27 C11 SING N N 5 6TF C11 C7 DOUB Y N 6 6TF C11 C4 SING Y N 7 6TF C7 C9 SING Y N 8 6TF C4 C1 DOUB Y N 9 6TF C9 C17 SING N N 10 6TF C9 C8 DOUB Y N 11 6TF C17 C18 SING N N 12 6TF C8 C1 SING Y N 13 6TF C8 C19 SING N N 14 6TF O34 C19 SING N N 15 6TF O34 C14 SING N N 16 6TF C18 C19 SING N N 17 6TF C19 C13 SING N N 18 6TF O31 C14 DOUB N N 19 6TF C14 N26 SING N N 20 6TF C13 N26 SING N N 21 6TF C13 O30 DOUB N N 22 6TF N26 C23 SING N N 23 6TF O32 C15 DOUB N N 24 6TF F37 C25 SING N N 25 6TF C23 C15 SING N N 26 6TF C15 N29 SING N N 27 6TF F36 C25 SING N N 28 6TF C25 C24 SING N N 29 6TF C25 F38 SING N N 30 6TF N29 C24 SING N N 31 6TF N29 C22 SING N N 32 6TF C24 C20 SING N N 33 6TF C22 C10 SING N N 34 6TF C10 C3 DOUB Y N 35 6TF C10 C2 SING Y N 36 6TF C3 C6 SING Y N 37 6TF C2 C5 DOUB Y N 38 6TF C6 C12 DOUB Y N 39 6TF C5 C12 SING Y N 40 6TF C12 F35 SING N N 41 6TF C4 H1 SING N N 42 6TF C5 H2 SING N N 43 6TF C6 H3 SING N N 44 6TF C7 H4 SING N N 45 6TF C17 H5 SING N N 46 6TF C20 H6 SING N N 47 6TF C20 H7 SING N N 48 6TF C20 H8 SING N N 49 6TF C21 H9 SING N N 50 6TF C21 H10 SING N N 51 6TF C21 H11 SING N N 52 6TF C22 H12 SING N N 53 6TF C22 H13 SING N N 54 6TF C24 H14 SING N N 55 6TF C1 H15 SING N N 56 6TF C2 H16 SING N N 57 6TF C3 H17 SING N N 58 6TF C18 H18 SING N N 59 6TF C23 H19 SING N N 60 6TF C23 H20 SING N N 61 6TF N27 H21 SING N N 62 6TF N28 H22 SING N N 63 6TF C17 H23 SING N N 64 6TF C18 H24 SING N N 65 # # 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 6TF SMILES ACDLabs 12.01 "c3cc4C1(C(N(C(=O)O1)CC(N(Cc2ccc(cc2)F)C(C)C(F)(F)F)=O)=O)CCc4cc3NC(NC)=O" 6TF InChI InChI 1.03 "InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1" 6TF InChIKey InChI 1.03 VRVJKILQRBSEAG-LFPIHBKWSA-N 6TF SMILES_CANONICAL CACTVS 3.385 "CNC(=O)Nc1ccc2c(CC[C@@]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[C@@H](C)C(F)(F)F)C3=O)c1" 6TF SMILES CACTVS 3.385 "CNC(=O)Nc1ccc2c(CC[C]23OC(=O)N(CC(=O)N(Cc4ccc(F)cc4)[CH](C)C(F)(F)F)C3=O)c1" 6TF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)[C@]3(CCc4c3ccc(c4)NC(=O)NC)OC2=O" 6TF SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(F)(F)F)N(Cc1ccc(cc1)F)C(=O)CN2C(=O)C3(CCc4c3ccc(c4)NC(=O)NC)OC2=O" # # 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 6TF "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-fluorophenyl)methyl]-2-{(1R)-5-[(methylcarbamoyl)amino]-2',4'-dioxo-2,3-dihydro-3'H-spiro[indene-1,5'-[1,3]oxazolidin]-3'-yl}-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide" 6TF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-fluorophenyl)methyl]-2-[(3~{R})-6-(methylcarbamoylamino)-2',4'-bis(oxidanylidene)spiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]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 6TF "Create component" 2016-06-20 RCSB 6TF "Initial release" 2017-09-27 RCSB 6TF "Modify synonyms" 2017-10-19 RCSB 6TF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6TF _pdbx_chem_comp_synonyms.name "N-(4-fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-ozazolidine]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##