data_48R # _chem_comp.id 48R _chem_comp.name "(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-12 _chem_comp.pdbx_modified_date 2015-06-19 _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 358.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48R _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 4TQP _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 48R O21 O1 O 0 1 N N N 26.043 43.779 29.987 3.524 -1.372 0.008 O21 48R 1 48R C19 C1 C 0 1 N N N 26.367 43.992 31.127 3.436 -0.163 0.027 C19 48R 2 48R N20 N1 N 0 1 N N N 27.245 43.232 31.769 4.551 0.594 -0.008 N20 48R 3 48R S22 S1 S 0 1 N N N 28.372 42.531 30.877 6.040 -0.127 -0.077 S22 48R 4 48R O23 O2 O 0 1 N N N 27.777 41.928 29.727 6.021 -1.072 0.984 O23 48R 5 48R C24 C2 C 0 1 N N N 29.482 43.669 30.397 6.060 -0.971 -1.682 C24 48R 6 48R O25 O3 O 0 1 N N N 29.040 41.512 31.628 6.956 0.960 -0.074 O25 48R 7 48R C17 C3 C 0 1 N N R 25.785 45.175 31.824 2.081 0.493 0.084 C17 48R 8 48R C18 C4 C 0 1 N N N 26.816 46.288 31.721 1.980 1.348 1.349 C18 48R 9 48R C16 C5 C 0 1 N N N 25.487 44.793 33.261 0.994 -0.583 0.108 C16 48R 10 48R O15 O4 O 0 1 N N N 24.086 44.656 33.498 -0.292 0.037 0.044 O15 48R 11 48R N14 N2 N 0 1 N N N 23.781 44.513 34.701 -1.374 -0.877 0.060 N14 48R 12 48R C07 C6 C 0 1 N N N 22.717 43.802 35.169 -2.598 -0.438 0.007 C07 48R 13 48R C08 C7 C 0 1 Y N N 22.486 43.689 36.632 -3.831 -1.260 0.015 C08 48R 14 48R C09 C8 C 0 1 Y N N 21.346 42.930 36.712 -4.929 -0.387 -0.056 C09 48R 15 48R C10 C9 C 0 1 Y N N 20.808 42.604 37.942 -6.219 -0.910 -0.064 C10 48R 16 48R C11 C10 C 0 1 Y N N 21.460 43.070 39.076 -6.411 -2.277 -0.002 C11 48R 17 48R C12 C11 C 0 1 Y N N 22.617 43.842 38.988 -5.327 -3.135 0.068 C12 48R 18 48R C13 C12 C 0 1 Y N N 23.155 44.165 37.746 -4.040 -2.634 0.076 C13 48R 19 48R C02 C13 C 0 1 Y N N 20.852 42.563 35.362 -4.426 1.005 -0.111 C02 48R 20 48R C03 C14 C 0 1 Y N N 21.669 43.083 34.379 -3.023 0.980 -0.067 C03 48R 21 48R C01 C15 C 0 1 Y N N 19.736 41.805 35.051 -5.087 2.228 -0.188 C01 48R 22 48R C06 C16 C 0 1 Y N N 19.459 41.588 33.703 -4.362 3.404 -0.226 C06 48R 23 48R C05 C17 C 0 1 Y N N 20.288 42.117 32.711 -2.979 3.377 -0.189 C05 48R 24 48R C04 C18 C 0 1 Y N N 21.415 42.873 33.033 -2.307 2.172 -0.098 C04 48R 25 48R H1 H1 H 0 1 N N N 27.204 43.104 32.760 4.480 1.562 0.008 H1 48R 26 48R H2 H2 H 0 1 N N N 29.939 44.133 31.283 7.015 -1.479 -1.814 H2 48R 27 48R H3 H3 H 0 1 N N N 30.263 43.186 29.791 5.252 -1.702 -1.718 H3 48R 28 48R H4 H4 H 0 1 N N N 28.979 44.442 29.798 5.924 -0.240 -2.479 H4 48R 29 48R H5 H5 H 0 1 N N N 24.856 45.486 31.324 1.946 1.126 -0.794 H5 48R 30 48R H6 H6 H 0 1 N N N 26.434 47.190 32.222 2.115 0.715 2.226 H6 48R 31 48R H7 H7 H 0 1 N N N 27.751 45.968 32.204 2.755 2.115 1.332 H7 48R 32 48R H8 H8 H 0 1 N N N 27.009 46.512 30.661 1.000 1.822 1.390 H8 48R 33 48R H9 H9 H 0 1 N N N 25.980 43.835 33.484 1.120 -1.246 -0.748 H9 48R 34 48R H10 H10 H 0 1 N N N 25.885 45.574 33.926 1.074 -1.160 1.029 H10 48R 35 48R H11 H11 H 0 1 N N N 19.911 42.007 38.019 -7.070 -0.248 -0.118 H11 48R 36 48R H12 H12 H 0 1 N N N 21.061 42.828 40.050 -7.413 -2.678 -0.008 H12 48R 37 48R H13 H13 H 0 1 N N N 23.099 44.192 39.889 -5.489 -4.202 0.117 H13 48R 38 48R H14 H14 H 0 1 N N N 24.052 44.759 37.656 -3.197 -3.307 0.131 H14 48R 39 48R H15 H15 H 0 1 N N N 19.103 41.397 35.825 -6.166 2.258 -0.218 H15 48R 40 48R H16 H16 H 0 1 N N N 18.594 41.005 33.422 -4.879 4.350 -0.286 H16 48R 41 48R H17 H17 H 0 1 N N N 20.051 41.937 31.673 -2.423 4.302 -0.214 H17 48R 42 48R H18 H18 H 0 1 N N N 22.061 43.277 32.267 -1.228 2.156 -0.069 H18 48R 43 # 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 48R O23 S22 DOUB N N 1 48R O21 C19 DOUB N N 2 48R C24 S22 SING N N 3 48R S22 O25 DOUB N N 4 48R S22 N20 SING N N 5 48R C19 N20 SING N N 6 48R C19 C17 SING N N 7 48R C18 C17 SING N N 8 48R C17 C16 SING N N 9 48R C05 C04 DOUB Y N 10 48R C05 C06 SING Y N 11 48R C04 C03 SING Y N 12 48R C16 O15 SING N N 13 48R O15 N14 SING N N 14 48R C06 C01 DOUB Y N 15 48R C03 C07 SING N N 16 48R C03 C02 DOUB Y N 17 48R N14 C07 DOUB N N 18 48R C01 C02 SING Y N 19 48R C07 C08 SING N N 20 48R C02 C09 SING N N 21 48R C08 C09 DOUB Y N 22 48R C08 C13 SING Y N 23 48R C09 C10 SING Y N 24 48R C13 C12 DOUB Y N 25 48R C10 C11 DOUB Y N 26 48R C12 C11 SING Y N 27 48R N20 H1 SING N N 28 48R C24 H2 SING N N 29 48R C24 H3 SING N N 30 48R C24 H4 SING N N 31 48R C17 H5 SING N N 32 48R C18 H6 SING N N 33 48R C18 H7 SING N N 34 48R C18 H8 SING N N 35 48R C16 H9 SING N N 36 48R C16 H10 SING N N 37 48R C10 H11 SING N N 38 48R C11 H12 SING N N 39 48R C12 H13 SING N N 40 48R C13 H14 SING N N 41 48R C01 H15 SING N N 42 48R C06 H16 SING N N 43 48R C05 H17 SING N N 44 48R C04 H18 SING N N 45 # 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 48R SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)C(C)CO\N=C3/c1ccccc1c2c3cccc2)C" 48R InChI InChI 1.03 "InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1" 48R InChIKey InChI 1.03 FRTXAYQPEDIBAD-GFCCVEGCSA-N 48R SMILES_CANONICAL CACTVS 3.385 "C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O" 48R SMILES CACTVS 3.385 "C[CH](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O" 48R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C" 48R SMILES "OpenEye OEToolkits" 1.9.2 "CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C" # 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 48R "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide" 48R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-3-(fluoren-9-ylideneamino)oxy-2-methyl-N-methylsulfonyl-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 48R "Create component" 2014-06-12 RCSB 48R "Modify name" 2014-06-24 RCSB 48R "Modify descriptor" 2014-09-05 RCSB 48R "Initial release" 2015-06-24 RCSB #