data_LTF # _chem_comp.id LTF _chem_comp.name "(4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-29 _chem_comp.pdbx_modified_date 2013-10-25 _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 308.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTF _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 4IS9 _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 LTF CAO CAO C 0 1 N N N 19.602 -5.984 27.433 -5.050 3.412 0.102 CAO LTF 1 LTF CAN CAN C 0 1 N N N 19.141 -4.638 28.000 -4.049 2.333 0.523 CAN LTF 2 LTF CAK CAK C 0 1 N N N 17.803 -4.245 27.391 -3.351 1.774 -0.718 CAK LTF 3 LTF CAJ CAJ C 0 1 Y N N 17.333 -2.837 27.774 -2.366 0.711 -0.304 CAJ LTF 4 LTF CAI CAI C 0 1 Y N N 17.940 -1.738 27.168 -1.041 1.041 -0.105 CAI LTF 5 LTF CAM CAM C 0 1 Y N N 16.320 -2.611 28.696 -2.793 -0.595 -0.119 CAM LTF 6 LTF OAV OAV O 0 1 N N N 15.716 -3.666 29.311 -4.100 -0.914 -0.311 OAV LTF 7 LTF CAP CAP C 0 1 N N N 14.461 -3.954 28.677 -4.482 -1.320 -1.627 CAP LTF 8 LTF CAL CAL C 0 1 Y N N 15.916 -1.323 29.010 -1.885 -1.581 0.264 CAL LTF 9 LTF OAU OAU O 0 1 N N N 14.904 -1.176 29.915 -2.307 -2.861 0.445 OAU LTF 10 LTF CAQ CAQ C 0 1 N N N 14.867 0.144 30.460 -1.323 -3.819 0.837 CAQ LTF 11 LTF CAH CAH C 0 1 Y N N 16.527 -0.232 28.399 -0.557 -1.257 0.461 CAH LTF 12 LTF CAG CAG C 0 1 Y N N 17.555 -0.439 27.470 -0.127 0.059 0.279 CAG LTF 13 LTF CAF CAF C 0 1 N N N 18.177 0.637 26.830 1.292 0.412 0.493 CAF LTF 14 LTF N N N 0 1 N N N 17.796 1.933 26.897 2.191 -0.454 0.849 N LTF 15 LTF OAR OAR O 0 1 N N N 18.784 0.472 25.613 1.774 1.661 0.329 OAR LTF 16 LTF CB CB C 0 1 N N N 19.461 1.696 25.442 3.053 1.729 0.993 CB LTF 17 LTF CA CA C 0 1 N N R 18.628 2.802 26.016 3.485 0.244 0.978 CA LTF 18 LTF C C C 0 1 N N N 19.443 3.752 26.879 4.365 -0.048 -0.211 C LTF 19 LTF O O O 0 1 N N N 20.469 3.415 27.446 3.896 -0.577 -1.196 O LTF 20 LTF NAB NAB N 0 1 N N N 19.056 5.015 26.714 5.672 0.279 -0.178 NAB LTF 21 LTF OAS OAS O 0 1 N N N 19.723 6.070 27.237 6.498 0.005 -1.294 OAS LTF 22 LTF H1 H1 H 0 1 N N N 20.569 -6.259 27.879 -5.792 2.977 -0.567 H1 LTF 23 LTF H2 H2 H 0 1 N N N 18.856 -6.757 27.671 -5.548 3.810 0.987 H2 LTF 24 LTF H3 H3 H 0 1 N N N 19.712 -5.904 26.341 -4.523 4.216 -0.411 H3 LTF 25 LTF H4 H4 H 0 1 N N N 19.889 -3.868 27.762 -3.307 2.767 1.193 H4 LTF 26 LTF H5 H5 H 0 1 N N N 19.034 -4.721 29.092 -4.576 1.529 1.037 H5 LTF 27 LTF H6 H6 H 0 1 N N N 17.044 -4.967 27.728 -4.093 1.339 -1.388 H6 LTF 28 LTF H7 H7 H 0 1 N N N 17.894 -4.293 26.296 -2.824 2.578 -1.232 H7 LTF 29 LTF H8 H8 H 0 1 N N N 18.728 -1.901 26.447 -0.712 2.060 -0.246 H8 LTF 30 LTF H9 H9 H 0 1 N N N 13.982 -4.807 29.181 -5.548 -1.546 -1.643 H9 LTF 31 LTF H10 H10 H 0 1 N N N 13.806 -3.073 28.744 -4.270 -0.515 -2.331 H10 LTF 32 LTF H11 H11 H 0 1 N N N 14.633 -4.203 27.619 -3.918 -2.209 -1.911 H11 LTF 33 LTF H12 H12 H 0 1 N N N 14.041 0.220 31.182 -0.883 -3.520 1.788 H12 LTF 34 LTF H13 H13 H 0 1 N N N 15.819 0.357 30.969 -1.791 -4.798 0.946 H13 LTF 35 LTF H14 H14 H 0 1 N N N 14.713 0.871 29.649 -0.544 -3.872 0.077 H14 LTF 36 LTF H15 H15 H 0 1 N N N 16.209 0.772 28.640 0.148 -2.020 0.758 H15 LTF 37 LTF H19 H19 H 0 1 N N N 20.430 1.657 25.962 3.752 2.349 0.433 H19 LTF 38 LTF H20 H20 H 0 1 N N N 19.627 1.878 24.370 2.944 2.090 2.016 H20 LTF 39 LTF H21 H21 H 0 1 N N N 18.037 3.330 25.253 3.987 -0.025 1.907 H21 LTF 40 LTF H22 H22 H 0 1 N N N 18.231 5.193 26.177 6.046 0.702 0.610 H22 LTF 41 LTF H23 H23 H 0 1 N N N 20.497 5.761 27.693 7.419 0.275 -1.178 H23 LTF 42 # 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 LTF CB OAR SING N N 1 LTF CB CA SING N N 2 LTF OAR CAF SING N N 3 LTF CA C SING N N 4 LTF CA N SING N N 5 LTF NAB C SING N N 6 LTF NAB OAS SING N N 7 LTF CAF N DOUB N N 8 LTF CAF CAG SING N N 9 LTF C O DOUB N N 10 LTF CAI CAG DOUB Y N 11 LTF CAI CAJ SING Y N 12 LTF CAK CAJ SING N N 13 LTF CAK CAN SING N N 14 LTF CAO CAN SING N N 15 LTF CAG CAH SING Y N 16 LTF CAJ CAM DOUB Y N 17 LTF CAH CAL DOUB Y N 18 LTF CAP OAV SING N N 19 LTF CAM CAL SING Y N 20 LTF CAM OAV SING N N 21 LTF CAL OAU SING N N 22 LTF OAU CAQ SING N N 23 LTF CAO H1 SING N N 24 LTF CAO H2 SING N N 25 LTF CAO H3 SING N N 26 LTF CAN H4 SING N N 27 LTF CAN H5 SING N N 28 LTF CAK H6 SING N N 29 LTF CAK H7 SING N N 30 LTF CAI H8 SING N N 31 LTF CAP H9 SING N N 32 LTF CAP H10 SING N N 33 LTF CAP H11 SING N N 34 LTF CAQ H12 SING N N 35 LTF CAQ H13 SING N N 36 LTF CAQ H14 SING N N 37 LTF CAH H15 SING N N 38 LTF CB H19 SING N N 39 LTF CB H20 SING N N 40 LTF CA H21 SING N N 41 LTF NAB H22 SING N N 42 LTF OAS H23 SING N N 43 # 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 LTF SMILES ACDLabs 12.01 "O=C(NO)C1N=C(OC1)c2cc(OC)c(OC)c(c2)CCC" LTF InChI InChI 1.03 "InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1" LTF InChIKey InChI 1.03 DGGKRIGJIQRXQD-LLVKDONJSA-N LTF SMILES_CANONICAL CACTVS 3.370 "CCCc1cc(cc(OC)c1OC)C2=N[C@H](CO2)C(=O)NO" LTF SMILES CACTVS 3.370 "CCCc1cc(cc(OC)c1OC)C2=N[CH](CO2)C(=O)NO" LTF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCc1cc(cc(c1OC)OC)C2=N[C@H](CO2)C(=O)NO" LTF SMILES "OpenEye OEToolkits" 1.7.6 "CCCc1cc(cc(c1OC)OC)C2=NC(CO2)C(=O)NO" # 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 LTF "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-2-(3,4-dimethoxy-5-propylphenyl)-N-hydroxy-4,5-dihydro-1,3-oxazole-4-carboxamide" LTF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-2-(3,4-dimethoxy-5-propyl-phenyl)-N-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTF "Create component" 2013-01-29 RCSB LTF "Initial release" 2013-10-30 RCSB #