data_296
# 
_chem_comp.id                                    296 
_chem_comp.name                                  "(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-27 
_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                        231.196 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     296 
_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        2RJS 
_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 
296 C1   C1   C 0 1 N N N 26.111 8.594  6.256  5.227  0.887  -0.251 C1   296 1  
296 O2   O2   O 0 1 N N N 24.690 8.764  6.279  4.455  -0.057 0.494  O2   296 2  
296 C3   C3   C 0 1 Y N N 24.391 10.044 6.622  3.135  -0.154 0.188  C3   296 3  
296 C4   C4   C 0 1 Y N N 24.206 10.390 7.957  2.327  -1.051 0.872  C4   296 4  
296 C5   C5   C 0 1 Y N N 23.923 11.707 8.305  0.985  -1.147 0.559  C5   296 5  
296 C6   C6   C 0 1 Y N N 24.289 11.019 5.636  2.591  0.647  -0.806 C6   296 6  
296 C7   C7   C 0 1 Y N N 24.005 12.335 5.982  1.249  0.547  -1.115 C7   296 7  
296 C8   C8   C 0 1 Y N N 23.826 12.679 7.317  0.447  -0.351 -0.436 C8   296 8  
296 C9   C9   C 0 1 N N R 23.564 14.141 7.684  -1.017 -0.459 -0.776 C9   296 9  
296 N10  N10  N 0 1 N N N 22.126 14.424 7.572  -1.423 -1.871 -0.753 N10  296 10 
296 C11  C11  C 0 1 N N N 24.025 14.398 9.120  -1.838 0.324  0.251  C11  296 11 
296 C12  C12  C 0 1 N N N 24.165 15.906 9.350  -3.303 0.216  -0.090 C12  296 12 
296 O13  O13  O 0 1 N N N 24.116 16.743 8.423  -3.707 -0.728 -0.725 O13  296 13 
296 O14  O14  O 0 1 N N N 24.358 16.285 10.526 -4.157 1.169  0.314  O14  296 14 
296 F1   F1   F 0 1 N N N 25.218 13.800 9.324  -1.616 -0.204 1.527  F1   296 15 
296 F2   F2   F 0 1 N N N 23.115 13.894 9.980  -1.452 1.669  0.229  F2   296 16 
296 H1   H1   H 0 1 N N N 26.459 8.550  5.213  5.190  0.632  -1.310 H1   296 17 
296 H1A  H1A  H 0 1 N N N 26.590 9.442  6.767  4.818  1.887  -0.104 H1A  296 18 
296 H1B  H1B  H 0 1 N N N 26.376 7.659  6.770  6.261  0.864  0.092  H1B  296 19 
296 H4   H4   H 0 1 N N N 24.282 9.634  8.725  2.747  -1.673 1.648  H4   296 20 
296 H5   H5   H 0 1 N N N 23.779 11.973 9.342  0.356  -1.845 1.091  H5   296 21 
296 H6   H6   H 0 1 N N N 24.431 10.753 4.599  3.217  1.349  -1.337 H6   296 22 
296 H7   H7   H 0 1 N N N 23.923 13.090 5.214  0.825  1.171  -1.888 H7   296 23 
296 H9   H9   H 0 1 N N N 24.121 14.796 6.998  -1.191 -0.047 -1.770 H9   296 24 
296 HN10 HN10 H 0 0 N N N 21.726 14.488 8.486  -0.941 -2.397 -1.466 HN10 296 25 
296 HN1A HN1A H 0 0 N N N 21.993 15.289 7.089  -1.272 -2.276 0.159  HN1A 296 26 
296 HO14 HO14 H 0 0 N N N 24.446 17.231 10.544 -5.087 1.057  0.072  HO14 296 27 
# 
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 
296 C1  O2   SING N N 1  
296 C1  H1   SING N N 2  
296 C1  H1A  SING N N 3  
296 C1  H1B  SING N N 4  
296 O2  C3   SING N N 5  
296 C6  C3   DOUB Y N 6  
296 C3  C4   SING Y N 7  
296 C4  C5   DOUB N N 8  
296 C4  H4   SING N N 9  
296 C8  C5   SING Y N 10 
296 C5  H5   SING Y N 11 
296 C6  C7   SING N N 12 
296 C6  H6   SING Y N 13 
296 C7  C8   DOUB N N 14 
296 C7  H7   SING Y N 15 
296 C8  C9   SING N N 16 
296 N10 C9   SING N N 17 
296 C9  C11  SING N N 18 
296 C9  H9   SING N N 19 
296 N10 HN10 SING N N 20 
296 N10 HN1A SING N N 21 
296 C11 F1   SING N N 22 
296 C11 C12  SING N N 23 
296 C11 F2   SING N N 24 
296 O13 C12  DOUB N N 25 
296 C12 O14  SING N N 26 
296 O14 HO14 SING N N 27 
# 
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 
296 SMILES           ACDLabs              10.04 O=C(O)C(F)(F)C(c1ccc(OC)cc1)N                                                                             
296 InChI            InChI                1.02b InChI=1/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1/f/h14H 
296 InChIKey         InChI                1.02b LSCGPDBHPYAPAB-TUGYLMDIDH                                                                                 
296 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O                                                                        
296 SMILES           CACTVS               3.341 COc1ccc(cc1)[CH](N)C(F)(F)C(O)=O                                                                          
296 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N                                                                         
296 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)C(C(C(=O)O)(F)F)N                                                                             
# 
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 
296 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid" 
296 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid" 
# 
