data_K30
# 
_chem_comp.id                                    K30 
_chem_comp.name                                  (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H28 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-02 
_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                        459.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K30 
_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        3CJO 
_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 
K30 C28  C28  C 0 1 N N N 12.651 21.844 109.757 7.610  -1.706 0.221  C28  K30 1  
K30 C22  C22  C 0 1 N N N 17.910 18.411 110.219 1.470  -1.677 0.576  C22  K30 2  
K30 C18  C18  C 0 1 Y N N 18.160 13.072 113.866 -0.670 5.068  1.389  C18  K30 3  
K30 C17  C17  C 0 1 Y N N 18.783 14.193 113.309 -1.604 4.959  0.376  C17  K30 4  
K30 C19  C19  C 0 1 Y N N 17.326 12.342 113.051 0.168  4.007  1.673  C19  K30 5  
K30 C16  C16  C 0 1 Y N N 18.539 14.464 111.916 -1.705 3.785  -0.348 C16  K30 6  
K30 C20  C20  C 0 1 Y N N 17.057 12.666 111.655 0.067  2.833  0.950  C20  K30 7  
K30 C7   C7   C 0 1 Y N N 22.573 15.384 105.370 -5.527 -2.903 0.794  C7   K30 8  
K30 C6   C6   C 0 1 Y N N 22.585 14.254 106.184 -4.863 -2.239 1.810  C6   K30 9  
K30 C9   C9   C 0 1 Y N N 20.524 16.159 106.435 -4.064 -1.915 -0.830 C9   K30 10 
K30 C27  C27  C 0 1 N N N 15.257 19.322 111.269 4.170  -0.671 1.352  C27  K30 11 
K30 C26  C26  C 0 1 N N N 13.977 20.173 111.140 5.696  -0.631 1.244  C26  K30 12 
K30 C2   C2   C 0 1 N N N 18.925 13.849 108.932 -2.353 0.845  -0.667 C2   K30 13 
K30 C24  C24  C 0 1 N N N 13.978 20.064 108.633 5.605  -1.314 -1.080 C24  K30 14 
K30 C    C    C 0 1 N N N 18.448 15.977 108.159 -0.802 -0.693 0.103  C    K30 15 
K30 C14  C14  C 0 1 N N N 16.159 13.836 108.856 -0.726 1.721  -2.330 C14  K30 16 
K30 C15  C15  C 0 1 Y N N 17.692 13.726 111.050 -0.871 2.721  -0.059 C15  K30 17 
K30 C8   C8   C 0 1 Y N N 21.531 16.325 105.506 -5.129 -2.741 -0.523 C8   K30 18 
K30 C5   C5   C 0 1 Y N N 21.531 14.020 107.096 -3.797 -1.410 1.516  C5   K30 19 
K30 C4   C4   C 0 1 Y N N 20.490 14.956 107.249 -3.391 -1.242 0.190  C4   K30 20 
K30 C12  C12  C 0 1 N N S 15.446 18.537 109.937 3.557  -0.361 -0.016 C12  K30 21 
K30 C3   C3   C 0 1 N N N 19.360 14.826 108.114 -2.252 -0.357 -0.131 C3   K30 22 
K30 C23  C23  C 0 1 N N R 15.377 19.455 108.707 4.076  -1.374 -1.041 C23  K30 23 
K30 C10  C10  C 0 1 N N N 16.634 16.409 110.023 1.332  0.584  -0.322 C10  K30 24 
K30 C1   C1   C 0 1 N N S 17.512 14.154 109.498 -0.982 1.442  -0.847 C1   K30 25 
K30 N25  N25  N 0 1 N N N 13.912 20.979 109.836 6.144  -1.618 0.253  N25  K30 26 
K30 N    N    N 0 1 N N N 17.552 15.640 109.282 -0.010 0.459  -0.349 N    K30 27 
K30 N11  N11  N 0 1 N N N 16.650 17.764 109.971 2.097  -0.455 0.068  N11  K30 28 
K30 O21  O21  O 0 1 N N N 15.993 12.473 108.659 -1.686 2.664  -2.809 O21  K30 29 
K30 O    O    O 0 1 N N N 15.687 15.839 110.669 1.852  1.633  -0.648 O    K30 30 
K30 F13  F13  F 0 1 N N N 21.575 17.413 104.759 -5.782 -3.393 -1.509 F13  K30 31 
K30 F    F    F 0 1 N N N 21.631 12.890 107.789 -3.150 -0.761 2.510  F    K30 32 
K30 F29  F29  F 0 1 N N N 16.240 20.485 108.908 3.669  -2.661 -0.672 F29  K30 33 
K30 H28  H28  H 0 1 N N N 12.284 22.051 110.773 8.023  -0.755 -0.114 H28  K30 34 
K30 H28A H28A H 0 0 N N N 12.888 22.792 109.252 7.982  -1.932 1.221  H28A K30 35 
K30 H28B H28B H 0 0 N N N 11.875 21.310 109.189 7.911  -2.496 -0.466 H28B K30 36 
K30 H22  H22  H 0 1 N N N 18.432 18.576 109.265 2.242  -2.368 0.915  H22  K30 37 
K30 H22A H22A H 0 0 N N N 17.734 19.378 110.713 0.813  -1.429 1.410  H22A K30 38 
K30 H22B H22B H 0 0 N N N 18.528 17.774 110.869 0.888  -2.144 -0.218 H22B K30 39 
K30 H18  H18  H 0 1 N N N 18.327 12.790 114.895 -0.592 5.985  1.954  H18  K30 40 
K30 H17  H17  H 0 1 N N N 19.423 14.831 113.901 -2.256 5.790  0.150  H17  K30 41 
K30 H19  H19  H 0 1 N N N 16.840 11.474 113.472 0.901  4.094  2.462  H19  K30 42 
K30 H16  H16  H 0 1 N N N 19.052 15.313 111.488 -2.435 3.700  -1.139 H16  K30 43 
K30 H20  H20  H 0 1 N N N 16.354 12.070 111.092 0.721  2.003  1.173  H20  K30 44 
K30 H7   H7   H 0 1 N N N 23.355 15.538 104.641 -6.356 -3.554 1.030  H7   K30 45 
K30 H6   H6   H 0 1 N N N 23.404 13.553 106.118 -5.178 -2.369 2.835  H6   K30 46 
K30 H9   H9   H 0 1 N N N 19.766 16.919 106.556 -3.755 -1.790 -1.857 H9   K30 47 
K30 H27  H27  H 0 1 N N N 16.125 19.973 111.448 3.854  -1.663 1.676  H27  K30 48 
K30 H27A H27A H 0 0 N N N 15.169 18.624 112.115 3.837  0.072  2.077  H27A K30 49 
K30 H26  H26  H 0 1 N N N 13.110 19.496 111.169 6.012  0.365  0.933  H26  K30 50 
K30 H26A H26A H 0 0 N N N 13.978 20.894 111.971 6.135  -0.865 2.214  H26A K30 51 
K30 H24  H24  H 0 1 N N N 13.834 20.623 107.697 5.978  -2.044 -1.798 H24  K30 52 
K30 H24A H24A H 0 0 N N N 13.186 19.301 108.641 5.922  -0.315 -1.380 H24A K30 53 
K30 H    H    H 0 1 N N N 17.894 16.095 107.216 -0.629 -0.868 1.165  H    K30 54 
K30 HA   HA   H 0 1 N N N 18.968 16.937 108.293 -0.527 -1.579 -0.468 HA   K30 55 
K30 H14  H14  H 0 1 N N N 15.359 14.197 109.519 0.277  2.128  -2.455 H14  K30 56 
K30 H14A H14A H 0 0 N N N 16.118 14.333 107.876 -0.815 0.793  -2.895 H14A K30 57 
K30 H12  H12  H 0 1 N N N 14.604 17.836 109.839 3.840  0.646  -0.323 H12  K30 58 
K30 H23  H23  H 0 1 N N N 15.616 18.888 107.795 3.677  -1.133 -2.026 H23  K30 59 
K30 HO21 HO21 H 0 0 N N N 15.955 12.290 107.728 -1.584 2.888  -3.744 HO21 K30 60 
K30 H2   H2   H 0 1 N N N 19.491 12.960 109.166 -3.280 1.328  -0.939 H2   K30 61 
# 
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 
K30 C28 N25  SING N N 1  
K30 C28 H28  SING N N 2  
K30 C28 H28A SING N N 3  
K30 C28 H28B SING N N 4  
K30 C22 H22  SING N N 5  
K30 C22 H22A SING N N 6  
K30 C22 H22B SING N N 7  
K30 C18 H18  SING N N 8  
K30 C17 C18  SING Y N 9  
K30 C17 H17  SING N N 10 
K30 C19 C18  DOUB Y N 11 
K30 C19 H19  SING N N 12 
K30 C16 C17  DOUB Y N 13 
K30 C16 H16  SING N N 14 
K30 C20 C19  SING Y N 15 
K30 C20 H20  SING N N 16 
K30 C7  C8   DOUB Y N 17 
K30 C7  C6   SING Y N 18 
K30 C7  H7   SING N N 19 
K30 C6  C5   DOUB Y N 20 
K30 C6  H6   SING N N 21 
K30 C9  C4   DOUB Y N 22 
K30 C9  H9   SING N N 23 
K30 C27 H27  SING N N 24 
K30 C27 H27A SING N N 25 
K30 C26 C27  SING N N 26 
K30 C26 H26  SING N N 27 
K30 C26 H26A SING N N 28 
K30 C2  C1   SING N N 29 
K30 C24 C23  SING N N 30 
K30 C24 N25  SING N N 31 
K30 C24 H24  SING N N 32 
K30 C24 H24A SING N N 33 
K30 C   N    SING N N 34 
K30 C   H    SING N N 35 
K30 C   HA   SING N N 36 
K30 C14 C1   SING N N 37 
K30 C14 H14  SING N N 38 
K30 C14 H14A SING N N 39 
K30 C15 C16  SING N N 40 
K30 C15 C20  DOUB Y N 41 
K30 C8  C9   SING Y N 42 
K30 C5  C4   SING Y N 43 
K30 C5  F    SING Y N 44 
K30 C4  C3   SING N N 45 
K30 C12 C27  SING N N 46 
K30 C12 N11  SING N N 47 
K30 C12 H12  SING N N 48 
K30 C3  C2   DOUB N N 49 
K30 C3  C    SING N N 50 
K30 C23 C12  SING N N 51 
K30 C23 F29  SING N N 52 
K30 C23 H23  SING N N 53 
K30 C10 O    DOUB N N 54 
K30 C1  C15  SING N N 55 
K30 N25 C26  SING N N 56 
K30 N   C10  SING N N 57 
K30 N   C1   SING N N 58 
K30 N11 C22  SING N N 59 
K30 N11 C10  SING N N 60 
K30 O21 C14  SING N N 61 
K30 O21 HO21 SING N N 62 
K30 F13 C8   SING N N 63 
K30 C2  H2   SING N N 64 
# 
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 
K30 SMILES           ACDLabs              10.04 FC4C(N(C(=O)N3CC(c1cc(F)ccc1F)=CC3(c2ccccc2)CO)C)CCN(C)C4                                                                                                                               
K30 InChI            InChI                1.02b InChI=1/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1 
K30 InChIKey         InChI                1.02b MYBGWENAVMIGMM-GIFXNVAJBG                                                                                                                                                               
K30 SMILES_CANONICAL CACTVS               3.341 CN1CC[C@@H]([C@H](F)C1)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(F)ccc4F                                                                                                                  
K30 SMILES           CACTVS               3.341 CN1CC[CH]([CH](F)C1)N(C)C(=O)N2CC(=C[C]2(CO)c3ccccc3)c4cc(F)ccc4F                                                                                                                       
K30 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F                                                                                                              
K30 SMILES           "OpenEye OEToolkits" 1.5.0 CN1CCC(C(C1)F)N(C)C(=O)N2CC(=CC2(CO)c3ccccc3)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 
K30 "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide 
K30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-4-(2,5-difluorophenyl)-N-[(1S,3R,4S)-3-fluoro-1-methyl-piperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide         
# 
