data_N4T
# 
_chem_comp.id                                    N4T 
_chem_comp.name                                  (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 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                     2006-01-17 
_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                        354.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N4T 
_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        2FL2 
_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 
N4T C1   C1   C 0 1 Y N N 21.982 16.379 105.539 -5.031 0.299  0.595  C1   N4T 1  
N4T C2   C2   C 0 1 Y N N 20.793 16.155 106.231 -3.720 0.119  0.994  C2   N4T 2  
N4T C3   C3   C 0 1 Y N N 20.762 15.056 107.110 -2.710 0.023  0.037  C3   N4T 3  
N4T C4   C4   C 0 1 Y N N 21.930 14.242 107.216 -3.030 0.116  -1.320 C4   N4T 4  
N4T C5   C5   C 0 1 Y N N 23.120 14.470 106.499 -4.346 0.292  -1.706 C5   N4T 5  
N4T C6   C6   C 0 1 Y N N 23.129 15.556 105.631 -5.342 0.386  -0.753 C6   N4T 6  
N4T C10  C10  C 0 1 N N N 19.513 14.822 107.857 -1.306 -0.170 0.456  C10  N4T 7  
N4T C11  C11  C 0 1 N N N 18.441 15.897 108.165 -0.243 0.896  0.437  C11  N4T 8  
N4T N12  N12  N 0 1 N N N 17.376 15.141 108.826 0.998  0.284  0.931  N12  N4T 9  
N4T C13  C13  C 0 1 N N S 17.907 13.844 109.264 0.662  -1.116 1.227  C13  N4T 10 
N4T C14  C14  C 0 1 N N N 18.977 13.668 108.370 -0.797 -1.303 0.905  C14  N4T 11 
N4T C17  C17  C 0 1 Y N N 17.888 13.467 110.704 1.497  -2.044 0.383  C17  N4T 12 
N4T C19  C19  C 0 1 Y N N 16.985 12.478 111.275 1.755  -1.732 -0.939 C19  N4T 13 
N4T C20  C20  C 0 1 Y N N 17.027 12.227 112.681 2.525  -2.581 -1.712 C20  N4T 14 
N4T C21  C21  C 0 1 Y N N 17.977 12.935 113.474 3.028  -3.747 -1.166 C21  N4T 15 
N4T C22  C22  C 0 1 Y N N 18.829 13.934 112.934 2.765  -4.062 0.154  C22  N4T 16 
N4T C23  C23  C 0 1 Y N N 18.782 14.204 111.569 2.000  -3.210 0.929  C23  N4T 17 
N4T C8   C8   C 0 1 N N N 16.121 15.485 109.235 2.197  0.881  1.076  C8   N4T 18 
N4T C7   C7   C 0 1 N N S 15.587 16.906 109.145 2.365  2.334  0.715  C7   N4T 19 
N4T C35  C35  C 0 1 N N N 15.979 17.751 110.130 2.525  2.467  -0.801 C35  N4T 20 
N4T F40  F40  F 0 1 N N N 21.901 13.162 108.026 -2.057 0.024  -2.253 F40  N4T 21 
N4T F41  F41  F 0 1 N N N 22.009 17.508 104.836 -6.010 0.392  1.521  F41  N4T 22 
N4T O2   O2   O 0 1 N N N 15.257 14.710 109.643 3.142  0.248  1.499  O2   N4T 23 
N4T C15  C15  C 0 1 N N N 15.778 19.194 109.975 2.709  3.876  -1.370 C15  N4T 24 
N4T N1   N1   N 0 1 N N N 14.321 16.989 108.437 3.558  2.870  1.383  N1   N4T 25 
N4T C12  C12  C 0 1 N N N 17.130 18.646 110.142 3.892  2.906  -1.330 C12  N4T 26 
N4T H2   H2   H 0 1 N N N 19.934 16.796 106.099 -3.479 0.051  2.044  H2   N4T 27 
N4T H5   H5   H 0 1 N N N 23.984 13.832 106.617 -4.595 0.360  -2.755 H5   N4T 28 
N4T H6   H6   H 0 1 N N N 24.003 15.769 105.033 -6.368 0.527  -1.059 H6   N4T 29 
N4T H111 1H11 H 0 0 N N N 18.093 16.421 107.263 -0.533 1.722  1.087  H111 N4T 30 
N4T H112 2H11 H 0 0 N N N 18.839 16.687 108.818 -0.098 1.257  -0.582 H112 N4T 31 
N4T H13  H13  H 0 1 N N N 17.239 12.972 109.207 0.837  -1.317 2.284  H13  N4T 32 
N4T H14  H14  H 0 1 N N N 19.352 12.691 108.105 -1.344 -2.227 1.019  H14  N4T 33 
N4T H19  H19  H 0 1 N N N 16.292 11.941 110.644 1.362  -0.821 -1.365 H19  N4T 34 
N4T H20  H20  H 0 1 N N N 16.353 11.515 113.134 2.730  -2.335 -2.743 H20  N4T 35 
N4T H21  H21  H 0 1 N N N 18.051 12.702 114.526 3.627  -4.412 -1.771 H21  N4T 36 
N4T H22  H22  H 0 1 N N N 19.506 14.479 113.575 3.158  -4.973 0.581  H22  N4T 37 
N4T H23  H23  H 0 1 N N N 19.419 14.971 111.153 1.794  -3.456 1.960  H23  N4T 38 
N4T H7   H7   H 0 1 N N N 16.146 17.520 108.423 1.486  2.892  1.038  H7   N4T 39 
N4T H35  H35  H 0 1 N N N 15.678 16.943 110.813 1.960  1.753  -1.398 H35  N4T 40 
N4T H151 1H15 H 0 0 N N N 15.169 19.968 110.465 2.264  4.087  -2.343 H151 N4T 41 
N4T H152 2H15 H 0 0 N N N 15.330 19.778 109.158 2.715  4.707  -0.665 H152 N4T 42 
N4T HN11 1HN1 H 0 0 N N N 14.302 17.823 107.886 3.455  2.669  2.366  HN11 N4T 43 
N4T HN12 2HN1 H 0 0 N N N 13.570 17.008 109.097 4.343  2.327  1.056  HN12 N4T 44 
N4T H121 1H12 H 0 0 N N N 18.084 18.715 109.598 4.677  3.100  -0.599 H121 N4T 45 
N4T H122 2H12 H 0 0 N N N 17.890 18.830 110.915 4.226  2.480  -2.276 H122 N4T 46 
# 
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 
N4T C1  C2   SING Y N 1  
N4T C1  C6   DOUB Y N 2  
N4T C1  F41  SING N N 3  
N4T C2  C3   DOUB Y N 4  
N4T C2  H2   SING N N 5  
N4T C3  C4   SING Y N 6  
N4T C3  C10  SING N N 7  
N4T C4  C5   DOUB Y N 8  
N4T C4  F40  SING N N 9  
N4T C5  C6   SING Y N 10 
N4T C5  H5   SING N N 11 
N4T C6  H6   SING N N 12 
N4T C10 C11  SING N N 13 
N4T C10 C14  DOUB N N 14 
N4T C11 N12  SING N N 15 
N4T C11 H111 SING N N 16 
N4T C11 H112 SING N N 17 
N4T N12 C13  SING N N 18 
N4T N12 C8   SING N N 19 
N4T C13 C14  SING N N 20 
N4T C13 C17  SING N N 21 
N4T C13 H13  SING N N 22 
N4T C14 H14  SING N N 23 
N4T C17 C19  SING Y N 24 
N4T C17 C23  DOUB Y N 25 
N4T C19 C20  DOUB Y N 26 
N4T C19 H19  SING N N 27 
N4T C20 C21  SING Y N 28 
N4T C20 H20  SING N N 29 
N4T C21 C22  DOUB Y N 30 
N4T C21 H21  SING N N 31 
N4T C22 C23  SING Y N 32 
N4T C22 H22  SING N N 33 
N4T C23 H23  SING N N 34 
N4T C8  C7   SING N N 35 
N4T C8  O2   DOUB N N 36 
N4T C7  C35  SING N N 37 
N4T C7  N1   SING N N 38 
N4T C7  H7   SING N N 39 
N4T C35 C15  SING N N 40 
N4T C35 C12  SING N N 41 
N4T C35 H35  SING N N 42 
N4T C15 C12  SING N N 43 
N4T C15 H151 SING N N 44 
N4T C15 H152 SING N N 45 
N4T N1  HN11 SING N N 46 
N4T N1  HN12 SING N N 47 
N4T C12 H121 SING N N 48 
N4T C12 H122 SING N N 49 
# 
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 
N4T SMILES           ACDLabs              10.04 O=C(N2CC(=CC2c1ccccc1)c3cc(F)ccc3F)C(N)C4CC4                                                                                                         
N4T InChI            InChI                1.02b InChI=1/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1 
N4T InChIKey         InChI                1.02b VCOUEHUEFUDZIS-PMACEKPBBM                                                                                                                            
N4T SMILES_CANONICAL CACTVS               3.341 N[C@@H](C1CC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F                                                                                                
N4T SMILES           CACTVS               3.341 N[CH](C1CC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F                                                                                                   
N4T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H]2C=C(CN2C(=O)[C@H](C3CC3)N)c4cc(ccc4F)F                                                                                              
N4T SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C2C=C(CN2C(=O)C(C3CC3)N)c4cc(ccc4F)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 
N4T "SYSTEMATIC NAME" ACDLabs              10.04 (1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2-oxoethanamine 
N4T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone     
# 
