data_A26
# 
_chem_comp.id                                    A26 
_chem_comp.name                                  2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETHYL-PHENYL)-BUTYRAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "ANTIPROLIFERATIVE AGENT A771726" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-01 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        272.223 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A26 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1D3H 
_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 
A26 C1   C1   C 0 1 Y N N 50.181 43.266 0.020  0.735  -0.440 -0.646 C1   A26 1  
A26 C2   C2   C 0 1 Y N N 50.682 44.490 0.431  0.979  -0.264 -1.994 C2   A26 2  
A26 C3   C3   C 0 1 Y N N 51.187 45.378 -0.540 -0.072 -0.062 -2.868 C3   A26 3  
A26 C4   C4   C 0 1 Y N N 51.166 45.015 -1.873 -1.372 -0.033 -2.396 C4   A26 4  
A26 C5   C5   C 0 1 Y N N 50.652 43.826 -2.289 -1.623 -0.214 -1.050 C5   A26 5  
A26 C6   C6   C 0 1 Y N N 50.150 42.919 -1.319 -0.568 -0.412 -0.169 C6   A26 6  
A26 C11  C11  C 0 1 N N N 51.773 46.700 -0.159 0.197  0.128  -4.338 C11  A26 7  
A26 F12  F12  F 0 1 N N N 52.758 46.944 -0.765 -1.012 0.315  -5.014 F12  A26 8  
A26 F13  F13  F 0 1 N N N 52.050 46.602 1.090  1.011  1.252  -4.521 F13  A26 9  
A26 F14  F14  F 0 1 N N N 50.950 47.382 -0.070 0.845  -1.003 -4.844 F14  A26 10 
A26 N15  N15  N 0 1 N N N 49.642 41.701 -1.621 -0.819 -0.589 1.196  N15  A26 11 
A26 C16  C16  C 0 1 N N N 49.146 41.283 -2.779 0.021  -0.065 2.109  C16  A26 12 
A26 C17  C17  C 0 1 N N R 48.301 40.043 -2.835 -0.177 -0.361 3.573  C17  A26 13 
A26 C18  C18  C 0 1 N N N 47.749 39.750 -4.133 -1.503 0.118  3.995  C18  A26 14 
A26 C19  C19  C 0 1 N N R 48.061 39.355 -1.681 0.905  0.349  4.388  C19  A26 15 
A26 O20  O20  O 0 1 N N N 48.619 39.753 -0.502 2.192  -0.116 3.979  O20  A26 16 
A26 C21  C21  C 0 1 N N N 47.301 38.058 -1.510 0.703  0.049  5.875  C21  A26 17 
A26 O25  O25  O 0 1 N N N 49.251 41.916 -3.845 0.938  0.643  1.752  O25  A26 18 
A26 N26  N26  N 0 1 N N N 47.181 39.261 -5.011 -2.526 0.489  4.321  N26  A26 19 
A26 H11  1H1  H 0 1 N N N 49.800 42.555 0.772  1.557  -0.598 0.036  H11  A26 20 
A26 H21  1H2  H 0 1 N N N 50.678 44.750 1.502  1.993  -0.286 -2.365 H21  A26 21 
A26 H41  1H4  H 0 1 N N N 51.575 45.700 -2.634 -2.191 0.125  -3.081 H41  A26 22 
A26 H51  1H5  H 0 1 N N N 50.642 43.606 -3.369 -2.638 -0.191 -0.682 H51  A26 23 
A26 HN11 1HN1 H 0 0 N N N 49.631 41.004 -0.875 -1.599 -1.089 1.485  HN11 A26 24 
A26 H17  H17  H 0 1 N N N 48.266 38.941 -2.665 -0.110 -1.436 3.739  H17  A26 25 
A26 H19  H19  H 0 1 N N N 47.510 39.763 -2.560 0.838  1.424  4.222  H19  A26 26 
A26 HO20 HO20 H 0 0 N N N 48.451 39.274 0.301  2.210  -1.069 4.142  HO20 A26 27 
A26 H211 1H21 H 0 0 N N N 47.104 37.495 -0.567 1.474  0.555  6.456  H211 A26 28 
A26 H212 2H21 H 0 0 N N N 46.301 38.230 -1.972 -0.278 0.404  6.187  H212 A26 29 
A26 H213 3H21 H 0 0 N N N 47.787 37.329 -2.200 0.770  -1.026 6.041  H213 A26 30 
# 
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 
A26 C1  C2   DOUB Y N 1  
A26 C1  C6   SING Y N 2  
A26 C1  H11  SING N N 3  
A26 C2  C3   SING Y N 4  
A26 C2  H21  SING N N 5  
A26 C3  C4   DOUB Y N 6  
A26 C3  C11  SING N N 7  
A26 C4  C5   SING Y N 8  
A26 C4  H41  SING N N 9  
A26 C5  C6   DOUB Y N 10 
A26 C5  H51  SING N N 11 
A26 C6  N15  SING N N 12 
A26 C11 F12  SING N N 13 
A26 C11 F13  SING N N 14 
A26 C11 F14  SING N N 15 
A26 N15 C16  SING N N 16 
A26 N15 HN11 SING N N 17 
A26 C16 C17  SING N N 18 
A26 C16 O25  DOUB N N 19 
A26 C17 C18  SING N N 20 
A26 C17 C19  SING N N 21 
A26 C17 H17  SING N N 22 
A26 C18 N26  TRIP N N 23 
A26 C19 O20  SING N N 24 
A26 C19 C21  SING N N 25 
A26 C19 H19  SING N N 26 
A26 O20 HO20 SING N N 27 
A26 C21 H211 SING N N 28 
A26 C21 H212 SING N N 29 
A26 C21 H213 SING N N 30 
# 
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 
A26 SMILES           ACDLabs              10.04 FC(F)(F)c1ccc(NC(=O)C(C#N)C(O)C)cc1                                                                                      
A26 InChI            InChI                1.02b InChI=1/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1/f/h17H 
A26 InChIKey         InChI                1.02b YODXEQNROKSLLQ-XGYGPYFKDH                                                                                                
A26 SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@@H](C#N)C(=O)Nc1ccc(cc1)C(F)(F)F                                                                            
A26 SMILES           CACTVS               3.341 C[CH](O)[CH](C#N)C(=O)Nc1ccc(cc1)C(F)(F)F                                                                                
A26 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O                                                                                      
A26 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)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 
A26 "SYSTEMATIC NAME" ACDLabs              10.04 (2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide 
A26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide         
# 
