data_SAG
# 
_chem_comp.id                                    SAG 
_chem_comp.name                                  (S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE] 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 F N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         SAFINAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        300.327 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SAG 
_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        ? 
_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 
SAG F3   F3   F 0 1 N N N 47.173 160.036 32.013 -6.840 -1.954 -0.795 F3   SAG 1  
SAG C3   C3   C 0 1 Y N N 48.451 160.304 31.811 -6.171 -0.965 -0.164 C3   SAG 2  
SAG C2   C2   C 0 1 Y N N 49.178 159.564 30.948 -4.791 -1.010 -0.073 C2   SAG 3  
SAG C4   C4   C 0 1 Y N N 49.032 161.320 32.475 -6.866 0.098  0.388  C4   SAG 4  
SAG C5   C5   C 0 1 Y N N 50.326 161.598 32.279 -6.181 1.110  1.034  C5   SAG 5  
SAG C6   C6   C 0 1 Y N N 51.051 160.872 31.420 -4.802 1.062  1.128  C6   SAG 6  
SAG C1   C1   C 0 1 Y N N 50.482 159.848 30.751 -4.108 0.003  0.573  C1   SAG 7  
SAG C7   C7   C 0 1 N N N 51.326 159.030 29.787 -2.605 -0.045 0.672  C7   SAG 8  
SAG O8   O8   O 0 1 N N N 51.080 157.628 29.973 -2.031 0.614  -0.459 O8   SAG 9  
SAG C9   C9   C 0 1 Y N N 51.567 156.640 29.129 -0.676 0.659  -0.524 C9   SAG 10 
SAG C10  C10  C 0 1 Y N N 51.082 155.344 29.287 -0.055 1.285  -1.598 C10  SAG 11 
SAG C11  C11  C 0 1 Y N N 51.535 154.309 28.466 1.320  1.334  -1.668 C11  SAG 12 
SAG C14  C14  C 0 1 Y N N 52.519 156.886 28.128 0.086  0.084  0.486  C14  SAG 13 
SAG C13  C13  C 0 1 Y N N 52.968 155.844 27.298 1.461  0.129  0.424  C13  SAG 14 
SAG C12  C12  C 0 1 Y N N 52.480 154.536 27.463 2.090  0.753  -0.657 C12  SAG 15 
SAG C15  C15  C 0 1 N N N 52.851 153.510 26.739 3.562  0.802  -0.728 C15  SAG 16 
SAG N16  N16  N 0 1 N N N 53.727 153.689 25.978 4.273  0.263  0.210  N16  SAG 17 
SAG C17  C17  C 0 1 N N S 53.998 152.718 24.928 5.736  0.312  0.139  C17  SAG 18 
SAG C18  C18  C 0 1 N N N 54.169 153.420 23.583 6.281  1.049  1.364  C18  SAG 19 
SAG C19  C19  C 0 1 N N N 55.246 151.928 25.205 6.285  -1.091 0.112  C19  SAG 20 
SAG O20  O20  O 0 1 N N N 55.321 150.768 24.815 5.529  -2.039 0.148  O20  SAG 21 
SAG N21  N21  N 0 1 N N N 56.253 152.512 25.861 7.616  -1.293 0.048  N21  SAG 22 
SAG H2   H2   H 0 1 N N N 48.717 158.745 30.416 -4.248 -1.837 -0.507 H2   SAG 23 
SAG H4   H4   H 0 1 N N N 48.453 161.912 33.168 -7.943 0.137  0.314  H4   SAG 24 
SAG H5   H5   H 0 1 N N N 50.788 162.413 32.817 -6.723 1.939  1.464  H5   SAG 25 
SAG H6   H6   H 0 1 N N N 52.093 161.106 31.262 -4.268 1.853  1.632  H6   SAG 26 
SAG H7C1 1H7C H 0 0 N N N 51.067 159.308 28.755 -2.284 0.456  1.585  H7C1 SAG 27 
SAG H7C2 2H7C H 0 0 N N N 52.389 159.235 29.980 -2.275 -1.084 0.692  H7C2 SAG 28 
SAG H10  H10  H 0 1 N N N 50.348 155.137 30.052 -0.650 1.734  -2.379 H10  SAG 29 
SAG H14  H14  H 0 1 N N N 52.910 157.884 27.994 -0.401 -0.398 1.321  H14  SAG 30 
SAG H11  H11  H 0 1 N N N 51.146 153.312 28.610 1.802  1.821  -2.503 H11  SAG 31 
SAG H13  H13  H 0 1 N N N 53.695 156.050 26.526 2.052  -0.317 1.210  H13  SAG 32 
SAG H15  H15  H 0 1 N N N 52.374 152.546 26.837 4.047  1.288  -1.561 H15  SAG 33 
SAG H17  H17  H 0 1 N N N 53.137 152.034 24.900 6.039  0.839  -0.766 H17  SAG 34 
SAG H181 1H18 H 0 0 N N N 54.210 154.508 23.739 5.978  0.523  2.270  H181 SAG 35 
SAG H182 2H18 H 0 0 N N N 55.103 153.082 23.109 7.369  1.086  1.312  H182 SAG 36 
SAG H183 3H18 H 0 0 N N N 53.317 153.175 22.931 5.884  2.064  1.384  H183 SAG 37 
SAG H211 1H21 H 0 0 N N N 56.006 153.454 26.090 8.220  -0.535 0.020  H211 SAG 38 
SAG H212 2H21 H 0 0 N N N 57.122 152.073 26.089 7.969  -2.196 0.031  H212 SAG 39 
# 
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 
SAG F3  C3   SING N N 1  
SAG C3  C2   SING Y N 2  
SAG C3  C4   DOUB Y N 3  
SAG C2  C1   DOUB Y N 4  
SAG C2  H2   SING N N 5  
SAG C4  C5   SING Y N 6  
SAG C4  H4   SING N N 7  
SAG C5  C6   DOUB Y N 8  
SAG C5  H5   SING N N 9  
SAG C6  C1   SING Y N 10 
SAG C6  H6   SING N N 11 
SAG C1  C7   SING N N 12 
SAG C7  O8   SING N N 13 
SAG C7  H7C1 SING N N 14 
SAG C7  H7C2 SING N N 15 
SAG O8  C9   SING N N 16 
SAG C9  C10  SING Y N 17 
SAG C9  C14  DOUB Y N 18 
SAG C10 C11  DOUB Y N 19 
SAG C10 H10  SING N N 20 
SAG C11 C12  SING Y N 21 
SAG C11 H11  SING N N 22 
SAG C14 C13  SING Y N 23 
SAG C14 H14  SING N N 24 
SAG C13 C12  DOUB Y N 25 
SAG C13 H13  SING N N 26 
SAG C12 C15  SING N N 27 
SAG C15 N16  DOUB N N 28 
SAG C15 H15  SING N N 29 
SAG N16 C17  SING N N 30 
SAG C17 C18  SING N N 31 
SAG C17 C19  SING N N 32 
SAG C17 H17  SING N N 33 
SAG C18 H181 SING N N 34 
SAG C18 H182 SING N N 35 
SAG C18 H183 SING N N 36 
SAG C19 O20  DOUB N N 37 
SAG C19 N21  SING N N 38 
SAG N21 H211 SING N N 39 
SAG N21 H212 SING N N 40 
# 
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 
SAG SMILES           ACDLabs              10.04 O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)C                                                                                                       
SAG InChI            InChI                1.02b InChI=1/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1/f/h19H2 
SAG InChIKey         InChI                1.02b RJJDIVMWGWHPFE-GWGHYBRMDN                                                                                                                    
SAG SMILES_CANONICAL CACTVS               3.341 C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O                                                                                                     
SAG SMILES           CACTVS               3.341 C[CH](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O                                                                                                      
SAG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N)/N=C/c1ccc(cc1)OCc2cccc(c2)F                                                                                                  
SAG SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)N)N=Cc1ccc(cc1)OCc2cccc(c2)F                                                                                                         
# 
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 
SAG "SYSTEMATIC NAME" ACDLabs              10.04 (E)-N~2~-({4-[(3-fluorobenzyl)oxy]phenyl}methylidene)-L-alaninamide     
SAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]propanamide 
# 
