data_N5T
# 
_chem_comp.id                                    N5T 
_chem_comp.name                                  (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                     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                        328.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N5T 
_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        2FL6 
_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 
N5T C1   C1   C 0 1 Y N N 21.682 16.343 105.450 -4.717 0.102  -0.698 C1   N5T 1  
N5T C2   C2   C 0 1 Y N N 20.538 16.212 106.272 -3.381 -0.028 -1.027 C2   N5T 2  
N5T C3   C3   C 0 1 Y N N 20.523 15.076 107.118 -2.405 0.124  -0.041 C3   N5T 3  
N5T C4   C4   C 0 1 Y N N 21.660 14.178 107.075 -2.786 0.401  1.274  C4   N5T 4  
N5T C5   C5   C 0 1 Y N N 22.803 14.297 106.208 -4.126 0.533  1.589  C5   N5T 5  
N5T C6   C6   C 0 1 Y N N 22.778 15.426 105.367 -5.088 0.381  0.608  C6   N5T 6  
N5T C10  C10  C 0 1 N N N 19.357 14.923 108.040 -0.975 -0.014 -0.386 C10  N5T 7  
N5T C11  C11  C 0 1 N N N 18.573 16.143 108.448 -0.114 -1.203 -0.049 C11  N5T 8  
N5T N12  N12  N 0 1 N N N 17.517 15.637 109.324 1.231  -0.929 -0.572 N12  N5T 9  
N5T C13  C13  C 0 1 N N S 17.859 14.286 109.757 1.155  0.398  -1.196 C13  N5T 10 
N5T C14  C14  C 0 1 N N N 18.819 13.749 108.729 -0.260 0.887  -1.035 C14  N5T 11 
N5T C17  C17  C 0 1 Y N N 17.808 13.751 111.136 2.106  1.351  -0.519 C17  N5T 12 
N5T C19  C19  C 0 1 Y N N 16.839 12.717 111.502 2.824  2.262  -1.271 C19  N5T 13 
N5T C20  C20  C 0 1 Y N N 16.829 12.225 112.875 3.696  3.136  -0.650 C20  N5T 14 
N5T C21  C21  C 0 1 Y N N 17.762 12.797 113.834 3.852  3.098  0.724  C21  N5T 15 
N5T C22  C22  C 0 1 Y N N 18.725 13.808 113.471 3.134  2.187  1.475  C22  N5T 16 
N5T C23  C23  C 0 1 Y N N 18.765 14.273 112.099 2.258  1.316  0.855  C23  N5T 17 
N5T C29  C29  C 0 1 N N N 16.550 16.572 109.543 2.313  -1.729 -0.490 C29  N5T 18 
N5T N30  N30  N 0 1 N N N 15.311 16.170 109.549 2.272  -2.844 0.265  N30  N5T 19 
N5T C31  C31  C 0 1 N N N 14.488 17.400 109.514 3.495  -3.616 0.499  C31  N5T 20 
N5T C35  C35  C 0 1 N N N 14.841 14.788 109.453 1.003  -3.286 0.850  C35  N5T 21 
N5T O39  O39  O 0 1 N N N 16.785 17.776 109.706 3.327  -1.443 -1.097 O39  N5T 22 
N5T F40  F40  F 0 1 N N N 21.692 13.190 107.951 -1.848 0.549  2.234  F40  N5T 23 
N5T F41  F41  F 0 1 N N N 21.720 17.412 104.721 -5.663 -0.045 -1.651 F41  N5T 24 
N5T H2   H2   H 0 1 N N N 19.731 16.929 106.256 -3.093 -0.246 -2.044 H2   N5T 25 
N5T H5   H5   H 0 1 N N N 23.611 13.581 106.203 -4.422 0.751  2.605  H5   N5T 26 
N5T H6   H6   H 0 1 N N N 23.580 15.599 104.664 -6.133 0.482  0.860  H6   N5T 27 
N5T H111 1H11 H 0 0 N N N 18.165 16.680 107.579 -0.520 -2.099 -0.520 H111 N5T 28 
N5T H112 2H11 H 0 0 N N N 19.213 16.864 108.978 -0.072 -1.336 1.032  H112 N5T 29 
N5T H13  H13  H 0 1 N N N 16.906 13.750 109.880 1.401  0.319  -2.255 H13  N5T 30 
N5T H14  H14  H 0 1 N N N 19.060 12.714 108.539 -0.634 1.835  -1.393 H14  N5T 31 
N5T H19  H19  H 0 1 N N N 16.146 12.327 110.771 2.702  2.292  -2.343 H19  N5T 32 
N5T H20  H20  H 0 1 N N N 16.140 11.449 113.175 4.257  3.848  -1.237 H20  N5T 33 
N5T H21  H21  H 0 1 N N N 17.732 12.451 114.857 4.534  3.780  1.209  H21  N5T 34 
N5T H22  H22  H 0 1 N N N 19.404 14.211 114.208 3.256  2.157  2.548  H22  N5T 35 
N5T H23  H23  H 0 1 N N N 19.501 15.002 111.794 1.697  0.604  1.442  H23  N5T 36 
N5T H311 1H31 H 0 0 N N N 13.538 17.190 109.001 4.330  -3.138 -0.012 H311 N5T 37 
N5T H312 2H31 H 0 0 N N N 15.031 18.189 108.973 3.699  -3.657 1.569  H312 N5T 38 
N5T H313 3H31 H 0 0 N N N 14.284 17.735 110.542 3.365  -4.628 0.115  H313 N5T 39 
N5T H351 1H35 H 0 0 N N N 13.873 14.694 109.966 0.823  -2.743 1.778  H351 N5T 40 
N5T H352 2H35 H 0 0 N N N 15.574 14.118 109.926 0.192  -3.088 0.150  H352 N5T 41 
N5T H353 3H35 H 0 0 N N N 14.723 14.513 108.394 1.052  -4.355 1.059  H353 N5T 42 
# 
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 
N5T C1  C2   SING Y N 1  
N5T C1  C6   DOUB Y N 2  
N5T C1  F41  SING N N 3  
N5T C2  C3   DOUB Y N 4  
N5T C2  H2   SING N N 5  
N5T C3  C4   SING Y N 6  
N5T C3  C10  SING N N 7  
N5T C4  C5   DOUB Y N 8  
N5T C4  F40  SING N N 9  
N5T C5  C6   SING Y N 10 
N5T C5  H5   SING N N 11 
N5T C6  H6   SING N N 12 
N5T C10 C11  SING N N 13 
N5T C10 C14  DOUB N N 14 
N5T C11 N12  SING N N 15 
N5T C11 H111 SING N N 16 
N5T C11 H112 SING N N 17 
N5T N12 C13  SING N N 18 
N5T N12 C29  SING N N 19 
N5T C13 C14  SING N N 20 
N5T C13 C17  SING N N 21 
N5T C13 H13  SING N N 22 
N5T C14 H14  SING N N 23 
N5T C17 C19  DOUB Y N 24 
N5T C17 C23  SING Y N 25 
N5T C19 C20  SING Y N 26 
N5T C19 H19  SING N N 27 
N5T C20 C21  DOUB Y N 28 
N5T C20 H20  SING N N 29 
N5T C21 C22  SING Y N 30 
N5T C21 H21  SING N N 31 
N5T C22 C23  DOUB Y N 32 
N5T C22 H22  SING N N 33 
N5T C23 H23  SING N N 34 
N5T C29 N30  SING N N 35 
N5T C29 O39  DOUB N N 36 
N5T N30 C31  SING N N 37 
N5T N30 C35  SING N N 38 
N5T C31 H311 SING N N 39 
N5T C31 H312 SING N N 40 
N5T C31 H313 SING N N 41 
N5T C35 H351 SING N N 42 
N5T C35 H352 SING N N 43 
N5T C35 H353 SING N N 44 
# 
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 
N5T SMILES           ACDLabs              10.04 O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(F)ccc3F                                                                                     
N5T InChI            InChI                1.02b InChI=1/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1 
N5T InChIKey         InChI                1.02b WFFMEXQHWXEKBV-SFHVURJKBQ                                                                                                    
N5T SMILES_CANONICAL CACTVS               3.341 CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F                                                                                 
N5T SMILES           CACTVS               3.341 CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)ccc3F                                                                                  
N5T SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(ccc3F)F                                                                                 
N5T SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)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 
N5T "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide 
N5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide     
# 
