data_605
# 
_chem_comp.id                                    605 
_chem_comp.name                                  "4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 F2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-16 
_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                        352.377 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     605 
_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        3D4L 
_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 
605 C1   C1   C 0 1 Y N N 34.529 50.644 36.273 6.332  -1.129 -0.348 C1   605 1  
605 C2   C2   C 0 1 Y N N 35.889 51.021 36.505 4.954  -1.142 -0.484 C2   605 2  
605 C3   C3   C 0 1 Y N N 36.985 50.095 36.374 4.247  0.048  -0.474 C3   605 3  
605 C4   C4   C 0 1 Y N N 36.716 48.736 35.903 4.915  1.248  -0.327 C4   605 4  
605 C5   C5   C 0 1 Y N N 35.345 48.350 35.654 6.293  1.261  -0.190 C5   605 5  
605 C6   C6   C 0 1 Y N N 34.240 49.297 35.809 7.001  0.071  -0.202 C6   605 6  
605 C10  C10  C 0 1 N N N 38.411 50.491 36.623 2.747  0.034  -0.623 C10  605 7  
605 C11  C11  C 0 1 N N R 39.086 50.678 35.198 2.101  -0.192 0.745  C11  605 8  
605 C14  C14  C 0 1 Y N N 40.514 51.044 35.343 0.609  -0.329 0.579  C14  605 9  
605 N15  N15  N 0 1 N N N 38.366 51.769 34.427 2.393  0.950  1.620  N15  605 10 
605 C17  C17  C 0 1 Y N N 41.346 50.020 35.989 0.028  -1.584 0.573  C17  605 11 
605 C18  C18  C 0 1 Y N N 42.723 50.208 36.169 -1.337 -1.715 0.421  C18  605 12 
605 C19  C19  C 0 1 Y N N 43.389 51.428 35.726 -2.131 -0.579 0.275  C19  605 13 
605 C20  C20  C 0 1 Y N N 42.566 52.500 35.062 -1.541 0.683  0.282  C20  605 14 
605 C21  C21  C 0 1 Y N N 41.148 52.308 34.871 -0.175 0.802  0.439  C21  605 15 
605 C26  C26  C 0 1 Y N N 44.866 51.520 35.943 -3.600 -0.714 0.111  C26  605 16 
605 C27  C27  C 0 1 Y N N 45.594 51.048 37.154 -4.189 -1.977 0.103  C27  605 17 
605 C28  C28  C 0 1 Y N N 47.041 51.181 37.244 -5.556 -2.105 -0.049 C28  605 18 
605 C29  C29  C 0 1 Y N N 47.803 51.774 36.152 -6.348 -0.984 -0.195 C29  605 19 
605 C30  C30  C 0 1 Y N N 47.094 52.249 34.930 -5.770 0.287  -0.189 C30  605 20 
605 C31  C31  C 0 1 Y N N 45.650 52.106 34.867 -4.392 0.421  -0.030 C31  605 21 
605 F34  F34  F 0 1 N N N 35.074 47.153 35.239 6.947  2.434  -0.047 F34  605 22 
605 F35  F35  F 0 1 N N N 36.115 52.228 36.910 4.301  -2.316 -0.628 F35  605 23 
605 C40  C40  C 0 1 N N N 47.773 52.864 33.772 -6.619 1.488  -0.345 C40  605 24 
605 N41  N41  N 0 1 N N N 47.190 53.920 33.191 -7.952 1.356  -0.494 N41  605 25 
605 O42  O42  O 0 1 N N N 48.834 52.442 33.341 -6.114 2.594  -0.340 O42  605 26 
605 H1   H1   H 0 1 N N N 33.729 51.350 36.440 6.884  -2.058 -0.352 H1   605 27 
605 H4   H4   H 0 1 N N N 37.524 48.037 35.745 4.363  2.176  -0.319 H4   605 28 
605 H6   H6   H 0 1 N N N 33.227 49.000 35.582 8.075  0.081  -0.095 H6   605 29 
605 H10  H10  H 0 1 N N N 38.455 51.430 37.195 2.414  0.989  -1.029 H10  605 30 
605 H10A H10A H 0 0 N N N 38.937 49.725 37.212 2.457  -0.769 -1.300 H10A 605 31 
605 H11  H11  H 0 1 N N N 39.014 49.726 34.651 2.501  -1.103 1.190  H11  605 32 
605 HN15 HN15 H 0 0 N N N 38.208 52.553 35.027 3.384  1.024  1.799  HN15 605 33 
605 HN1A HN1A H 0 0 N N N 38.927 52.053 33.649 2.032  1.807  1.230  HN1A 605 34 
605 H17  H17  H 0 1 N N N 40.887 49.104 36.332 0.644  -2.464 0.687  H17  605 35 
605 H18  H18  H 0 1 N N N 43.304 49.433 36.646 -1.790 -2.696 0.416  H18  605 36 
605 H20  H20  H 0 1 N N N 43.037 53.413 34.728 -2.152 1.566  0.169  H20  605 37 
605 H21  H21  H 0 1 N N N 40.553 53.071 34.392 0.283  1.780  0.449  H21  605 38 
605 H27  H27  H 0 1 N N N 45.045 50.604 37.971 -3.575 -2.859 0.217  H27  605 39 
605 H28  H28  H 0 1 N N N 47.555 50.837 38.129 -6.008 -3.086 -0.054 H28  605 40 
605 H29  H29  H 0 1 N N N 48.876 51.869 36.228 -7.416 -1.090 -0.314 H29  605 41 
605 H31  H31  H 0 1 N N N 45.136 52.450 33.982 -3.940 1.402  -0.020 H31  605 42 
605 HN41 HN41 H 0 0 N N N 47.767 54.218 32.430 -8.354 0.474  -0.498 HN41 605 43 
605 HN4A HN4A H 0 0 N N N 46.326 54.339 33.470 -8.508 2.144  -0.597 HN4A 605 44 
# 
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 
605 C1  C2   DOUB Y N 1  
605 C1  C6   SING Y N 2  
605 C2  C3   SING N N 3  
605 C2  F35  SING Y N 4  
605 C3  C4   DOUB N N 5  
605 C3  C10  SING Y N 6  
605 C4  C5   SING N N 7  
605 C5  C6   DOUB Y N 8  
605 C5  F34  SING N N 9  
605 C10 C11  SING Y N 10 
605 C11 C14  SING N N 11 
605 C11 N15  SING N N 12 
605 C14 C17  DOUB N N 13 
605 C14 C21  SING N N 14 
605 C17 C18  SING N N 15 
605 C18 C19  DOUB N N 16 
605 C19 C20  SING N N 17 
605 C19 C26  SING N N 18 
605 C20 C21  DOUB Y N 19 
605 C26 C27  DOUB Y N 20 
605 C26 C31  SING N N 21 
605 C27 C28  SING N N 22 
605 C28 C29  DOUB Y N 23 
605 C29 C30  SING N N 24 
605 C30 C31  DOUB Y N 25 
605 C30 C40  SING N N 26 
605 C40 N41  SING Y N 27 
605 C40 O42  DOUB N N 28 
605 C1  H1   SING Y N 29 
605 C4  H4   SING N N 30 
605 C6  H6   SING N N 31 
605 C10 H10  SING Y N 32 
605 C10 H10A SING Y N 33 
605 C11 H11  SING Y N 34 
605 N15 HN15 SING N N 35 
605 N15 HN1A SING Y N 36 
605 C17 H17  SING N N 37 
605 C18 H18  SING Y N 38 
605 C20 H20  SING N N 39 
605 C21 H21  SING Y N 40 
605 C27 H27  SING N N 41 
605 C28 H28  SING N N 42 
605 C29 H29  SING N N 43 
605 C31 H31  SING N N 44 
605 N41 HN41 SING N N 45 
605 N41 HN4A SING N N 46 
# 
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 
605 SMILES           ACDLabs              10.04 Fc1ccc(F)cc1CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N                                                                                                        
605 InChI            InChI                1.02b InChI=1/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1/f/h25H2 
605 InChIKey         InChI                1.02b JYKFWUXBFJJDTP-FAPWWGRTDQ                                                                                                                          
605 SMILES_CANONICAL CACTVS               3.341 N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O                                                                                                    
605 SMILES           CACTVS               3.341 N[CH](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O                                                                                                     
605 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc(ccc3F)F)N                                                                                                 
605 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)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 
605 "SYSTEMATIC NAME" ACDLabs              10.04 "4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide" 
605 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]benzamide       
# 
