data_N2T
# 
_chem_comp.id                                    N2T 
_chem_comp.name                                  (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 F2 N3 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                        397.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N2T 
_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        2FKY 
_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 
N2T C1   C1   C 0 1 Y N N 22.027 16.349 105.645 4.962  2.257  -0.678 C1   N2T 1  
N2T C2   C2   C 0 1 Y N N 20.905 16.134 106.499 3.773  1.620  -0.977 C2   N2T 2  
N2T C3   C3   C 0 1 Y N N 20.906 14.922 107.292 3.149  0.826  -0.014 C3   N2T 3  
N2T C4   C4   C 0 1 Y N N 22.027 14.056 107.195 3.730  0.686  1.249  C4   N2T 4  
N2T C5   C5   C 0 1 Y N N 23.153 14.268 106.312 4.922  1.324  1.534  C5   N2T 5  
N2T C6   C6   C 0 1 Y N N 23.120 15.448 105.506 5.535  2.109  0.575  C6   N2T 6  
N2T C10  C10  C 0 1 N N N 19.731 14.607 108.140 1.877  0.143  -0.326 C10  N2T 7  
N2T C11  C11  C 0 1 N N N 18.519 15.494 108.176 0.521  0.567  0.174  C11  N2T 8  
N2T N12  N12  N 0 1 N N N 17.786 15.050 109.394 -0.460 -0.381 -0.371 N12  N2T 9  
N2T C13  C13  C 0 1 N N S 18.443 13.943 110.054 0.313  -1.342 -1.169 C13  N2T 10 
N2T C14  C14  C 0 1 N N N 19.528 13.516 109.110 1.759  -0.931 -1.086 C14  N2T 11 
N2T C17  C17  C 0 1 Y N N 18.355 13.546 111.486 0.143  -2.735 -0.620 C17  N2T 12 
N2T C19  C19  C 0 1 Y N N 17.459 12.473 111.906 0.116  -2.941 0.747  C19  N2T 13 
N2T C20  C20  C 0 1 Y N N 17.430 12.046 113.292 -0.044 -4.218 1.251  C20  N2T 14 
N2T C21  C21  C 0 1 Y N N 18.315 12.724 114.238 -0.167 -5.291 0.388  C21  N2T 15 
N2T C22  C22  C 0 1 Y N N 19.230 13.790 113.846 -0.135 -5.086 -0.979 C22  N2T 16 
N2T C23  C23  C 0 1 Y N N 19.225 14.215 112.445 0.021  -3.808 -1.483 C23  N2T 17 
N2T C8   C8   C 0 1 N N N 16.538 15.520 109.626 -1.794 -0.374 -0.174 C8   N2T 18 
N2T N1   N1   N 0 1 N N N 16.481 16.890 109.704 -2.407 0.750  0.248  N1   N2T 19 
N2T C35  C35  C 0 1 N N N 15.355 17.730 109.403 -3.813 0.986  -0.087 C35  N2T 20 
N2T F40  F40  F 0 1 N N N 21.950 12.998 107.980 3.132  -0.081 2.187  F40  N2T 21 
N2T F41  F41  F 0 1 N N N 22.056 17.431 104.933 5.567  3.026  -1.610 F41  N2T 22 
N2T O2   O2   O 0 1 N N N 15.581 14.758 109.729 -2.443 -1.382 -0.377 O2   N2T 23 
N2T C15  C15  C 0 1 N N N 14.103 17.376 110.207 -4.632 1.114  1.201  C15  N2T 24 
N2T C26  C26  C 0 1 N N N 17.649 17.670 110.107 -1.666 1.735  1.040  C26  N2T 25 
N2T C12  C12  C 0 1 N N N 14.952 17.668 107.938 -3.938 2.287  -0.886 C12  N2T 26 
N2T C9   C9   C 0 1 N N N 12.920 18.298 109.904 -6.076 1.473  0.846  C9   N2T 27 
N2T C16  C16  C 0 1 N N N 13.796 18.617 107.594 -5.418 2.586  -1.132 C16  N2T 28 
N2T N2   N2   N 0 1 N N N 12.639 18.258 108.436 -6.109 2.764  0.150  N2   N2T 29 
N2T H2   H2   H 0 1 N N N 20.092 16.843 106.552 3.327  1.736  -1.954 H2   N2T 30 
N2T H5   H5   H 0 1 N N N 23.976 13.571 106.264 5.374  1.213  2.508  H5   N2T 31 
N2T H6   H6   H 0 1 N N N 23.913 15.653 104.802 6.465  2.609  0.803  H6   N2T 32 
N2T H111 1H11 H 0 0 N N N 17.910 15.413 107.264 0.296  1.575  -0.174 H111 N2T 33 
N2T H112 2H11 H 0 0 N N N 18.801 16.555 108.243 0.502  0.535  1.264  H112 N2T 34 
N2T H13  H13  H 0 1 N N N 17.731 13.217 110.473 -0.023 -1.309 -2.206 H13  N2T 35 
N2T H14  H14  H 0 1 N N N 20.064 12.579 109.136 2.578  -1.441 -1.571 H14  N2T 36 
N2T H19  H19  H 0 1 N N N 16.815 11.995 111.182 0.213  -2.102 1.421  H19  N2T 37 
N2T H20  H20  H 0 1 N N N 16.774 11.251 113.615 -0.069 -4.378 2.319  H20  N2T 38 
N2T H21  H21  H 0 1 N N N 18.290 12.422 115.274 -0.289 -6.289 0.782  H21  N2T 39 
N2T H22  H22  H 0 1 N N N 19.890 14.251 114.566 -0.231 -5.924 -1.653 H22  N2T 40 
N2T H23  H23  H 0 1 N N N 19.865 15.023 112.123 0.046  -3.648 -2.550 H23  N2T 41 
N2T H35  H35  H 0 1 N N N 15.707 18.737 109.671 -4.192 0.154  -0.680 H35  N2T 42 
N2T H151 1H15 H 0 0 N N N 14.349 17.492 111.273 -4.615 0.165  1.739  H151 N2T 43 
N2T H152 2H15 H 0 0 N N N 13.811 16.345 109.957 -4.206 1.896  1.828  H152 N2T 44 
N2T H261 1H26 H 0 0 N N N 18.226 17.106 110.855 -0.678 1.341  1.279  H261 N2T 45 
N2T H262 2H26 H 0 0 N N N 17.320 18.625 110.542 -1.562 2.657  0.469  H262 N2T 46 
N2T H263 3H26 H 0 0 N N N 18.281 17.866 109.228 -2.208 1.939  1.964  H263 N2T 47 
N2T H121 1H12 H 0 0 N N N 14.612 16.643 107.731 -3.491 3.106  -0.322 H121 N2T 48 
N2T H122 2H12 H 0 0 N N N 15.823 17.949 107.328 -3.425 2.179  -1.841 H122 N2T 49 
N2T H91  1H9  H 0 1 N N N 13.162 19.327 110.209 -6.493 0.702  0.199  H91  N2T 50 
N2T H92  2H9  H 0 1 N N N 12.034 17.958 110.460 -6.669 1.539  1.758  H92  N2T 51 
N2T H161 1H16 H 0 0 N N N 13.534 18.525 106.530 -5.870 1.756  -1.675 H161 N2T 52 
N2T H162 2H16 H 0 0 N N N 14.094 19.657 107.791 -5.511 3.497  -1.723 H162 N2T 53 
N2T HN2  HN2  H 0 1 N N N 12.362 17.327 108.200 -7.076 2.953  -0.066 HN2  N2T 54 
# 
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 
N2T C1  C2   SING Y N 1  
N2T C1  C6   DOUB Y N 2  
N2T C1  F41  SING N N 3  
N2T C2  C3   DOUB Y N 4  
N2T C2  H2   SING N N 5  
N2T C3  C4   SING Y N 6  
N2T C3  C10  SING N N 7  
N2T C4  C5   DOUB Y N 8  
N2T C4  F40  SING N N 9  
N2T C5  C6   SING Y N 10 
N2T C5  H5   SING N N 11 
N2T C6  H6   SING N N 12 
N2T C10 C11  SING N N 13 
N2T C10 C14  DOUB N N 14 
N2T C11 N12  SING N N 15 
N2T C11 H111 SING N N 16 
N2T C11 H112 SING N N 17 
N2T N12 C13  SING N N 18 
N2T N12 C8   SING N N 19 
N2T C13 C14  SING N N 20 
N2T C13 C17  SING N N 21 
N2T C13 H13  SING N N 22 
N2T C14 H14  SING N N 23 
N2T C17 C19  SING Y N 24 
N2T C17 C23  DOUB Y N 25 
N2T C19 C20  DOUB Y N 26 
N2T C19 H19  SING N N 27 
N2T C20 C21  SING Y N 28 
N2T C20 H20  SING N N 29 
N2T C21 C22  DOUB Y N 30 
N2T C21 H21  SING N N 31 
N2T C22 C23  SING Y N 32 
N2T C22 H22  SING N N 33 
N2T C23 H23  SING N N 34 
N2T C8  N1   SING N N 35 
N2T C8  O2   DOUB N N 36 
N2T N1  C35  SING N N 37 
N2T N1  C26  SING N N 38 
N2T C35 C15  SING N N 39 
N2T C35 C12  SING N N 40 
N2T C35 H35  SING N N 41 
N2T C15 C9   SING N N 42 
N2T C15 H151 SING N N 43 
N2T C15 H152 SING N N 44 
N2T C26 H261 SING N N 45 
N2T C26 H262 SING N N 46 
N2T C26 H263 SING N N 47 
N2T C12 C16  SING N N 48 
N2T C12 H121 SING N N 49 
N2T C12 H122 SING N N 50 
N2T C9  N2   SING N N 51 
N2T C9  H91  SING N N 52 
N2T C9  H92  SING N N 53 
N2T C16 N2   SING N N 54 
N2T C16 H161 SING N N 55 
N2T C16 H162 SING N N 56 
N2T N2  HN2  SING N N 57 
# 
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 
N2T SMILES           ACDLabs              10.04 Fc1cc(c(F)cc1)C4=CC(c2ccccc2)N(C(=O)N(C)C3CCNCC3)C4                                                                                                          
N2T InChI            InChI                1.02b InChI=1/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1 
N2T InChIKey         InChI                1.02b NKLVBHMAIMEVEH-QFIPXVFZBR                                                                                                                                    
N2T SMILES_CANONICAL CACTVS               3.341 CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(F)ccc4F                                                                                                          
N2T SMILES           CACTVS               3.341 CN(C1CCNCC1)C(=O)N2CC(=C[CH]2c3ccccc3)c4cc(F)ccc4F                                                                                                           
N2T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2c3ccccc3)c4cc(ccc4F)F                                                                                                          
N2T SMILES           "OpenEye OEToolkits" 1.5.0 CN(C1CCNCC1)C(=O)N2CC(=CC2c3ccccc3)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 
N2T "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide 
N2T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide     
# 
