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 
# 
