data_897
# 
_chem_comp.id                                    897 
_chem_comp.name                                  N-[3-(TERT-BUTYLAMINO)-3-OXOPROPYL]-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H38 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        454.605 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     897 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
897 C8   C8   C 0 1 N N N 8.994  21.641 51.330 8.075  6.234  -5.160  C8   897 1  
897 C7   C7   C 0 1 N N N 8.242  21.315 50.000 9.219  5.460  -4.519  C7   897 2  
897 N3   N3   N 0 1 N N N 8.424  22.368 49.050 10.032 4.875  -5.568  N3   897 3  
897 C9   C9   C 0 1 N N N 9.541  22.476 48.243 10.968 5.587  -6.295  C9   897 4  
897 C10  C10  C 0 1 N N N 9.596  23.595 47.398 11.729 4.968  -7.299  C10  897 5  
897 C11  C11  C 0 1 N N N 10.667 23.851 46.550 12.654 5.725  -8.000  C11  897 6  
897 N4   N4   N 0 1 N N N 11.617 22.881 46.623 12.877 7.040  -7.781  N4   897 7  
897 C12  C12  C 0 1 N N N 11.631 21.735 47.325 12.136 7.621  -6.811  C12  897 8  
897 C13  C13  C 0 1 N N N 10.593 21.525 48.240 11.187 6.953  -6.054  C13  897 9  
897 C1   C1   C 0 1 N N N 6.768  21.135 50.340 8.696  4.358  -3.601  C1   897 10 
897 O3   O3   O 0 1 N N N 6.219  20.461 49.167 9.798  3.682  -2.998  O3   897 11 
897 C14  C14  C 0 1 N N N 4.909  20.060 49.284 9.625  2.367  -2.691  C14  897 12 
897 C15  C15  C 0 1 N N N 4.013  20.519 50.221 10.717 1.499  -2.706  C15  897 13 
897 C19  C19  C 0 1 N N N 2.648  20.105 50.265 10.540 0.151  -2.392  C19  897 14 
897 C20  C20  C 0 1 N N N 1.731  20.617 51.288 11.707 -0.777 -2.408  C20  897 15 
897 C18  C18  C 0 1 N N N 2.286  19.172 49.277 9.271  -0.328 -2.065  C18  897 16 
897 C16  C16  C 0 1 N N N 4.475  19.119 48.331 8.357  1.888  -2.364  C16  897 17 
897 C17  C17  C 0 1 N N N 3.112  18.705 48.341 8.196  0.546  -2.054  C17  897 18 
897 C21  C21  C 0 1 N N N 2.723  17.668 47.338 6.857  0.040  -1.709  C21  897 19 
897 O2   O2   O 0 1 N N N 3.330  16.536 47.457 6.558  0.061  -0.516  O2   897 20 
897 N2   N2   N 0 1 N N N 1.680  17.850 46.509 6.029  -0.440 -2.738  N2   897 21 
897 C22  C22  C 0 1 N N N 1.128  19.182 46.212 4.684  -0.987 -2.521  C22  897 22 
897 C23  C23  C 0 1 N N N 1.488  19.597 44.768 3.803  0.089  -1.903  C23  897 23 
897 C24  C24  C 0 1 N N N -0.374 19.248 46.474 4.789  -2.212 -1.625  C24  897 24 
897 C6   C6   C 0 1 N N N 1.202  16.667 45.753 6.491  -0.413 -4.104  C6   897 25 
897 C5   C5   C 0 1 N N N 0.410  15.793 46.578 6.099  0.906  -4.755  C5   897 26 
897 C4   C4   C 0 1 N N N -0.036 14.638 45.873 6.544  0.994  -6.204  C4   897 27 
897 O1   O1   O 0 1 N N N -0.929 14.676 45.076 7.153  0.094  -6.776  O1   897 28 
897 N1   N1   N 0 1 N N N 0.581  13.494 46.039 6.177  2.202  -6.778  N1   897 29 
897 C3   C3   C 0 1 N N N 0.243  12.132 45.501 6.481  2.543  -8.148  C3   897 30 
897 C25  C25  C 0 1 N N N 0.339  12.186 43.964 5.936  3.943  -8.455  C25  897 31 
897 C26  C26  C 0 1 N N N -1.209 11.805 45.885 8.001  2.524  -8.344  C26  897 32 
897 C2   C2   C 0 1 N N N 1.282  11.105 46.133 5.824  1.521  -9.083  C2   897 33 
897 H8C1 1H8C H 0 0 N N N 10.073 21.718 51.132 7.453  6.714  -4.397  H8C1 897 34 
897 H8C2 2H8C H 0 0 N N N 8.627  22.596 51.734 7.434  5.578  -5.759  H8C2 897 35 
897 H8C3 3H8C H 0 0 N N N 8.811  20.839 52.060 8.459  7.017  -5.824  H8C3 897 36 
897 H7   H7   H 0 1 N N N 8.641  20.397 49.545 9.851  6.147  -3.944  H7   897 37 
897 H3   H3   H 0 1 N N N 8.409  23.210 49.589 9.903  3.893  -5.772  H3   897 38 
897 H1C1 1H1C H 0 0 N N N 6.637  20.529 51.249 8.084  4.783  -2.798  H1C1 897 39 
897 H1C2 2H1C H 0 0 N N N 6.264  22.089 50.554 8.096  3.624  -4.150  H1C2 897 40 
897 H10  H10  H 0 1 N N N 8.768  24.289 47.407 11.596 3.915  -7.524  H10  897 41 
897 H13  H13  H 0 1 N N N 10.593 20.679 48.912 10.624 7.477  -5.289  H13  897 42 
897 H11  H11  H 0 1 N N N 10.736 24.718 45.909 13.258 5.278  -8.783  H11  897 43 
897 H12  H12  H 0 1 N N N 12.414 21.004 47.188 12.330 8.677  -6.651  H12  897 44 
897 H15  H15  H 0 1 N N N 4.359  21.227 50.959 11.704 1.875  -2.962  H15  897 45 
897 H16  H16  H 0 1 N N N 5.165  18.717 47.604 7.508  2.568  -2.354  H16  897 46 
897 H201 1H20 H 0 0 N N N 2.273  20.745 52.236 12.209 -0.776 -1.433  H201 897 47 
897 H202 2H20 H 0 0 N N N 1.325  21.587 50.964 11.396 -1.804 -2.638  H202 897 48 
897 H203 3H20 H 0 0 N N N 0.906  19.903 51.431 12.437 -0.487 -3.176  H203 897 49 
897 H18  H18  H 0 1 N N N 1.269  18.809 49.277 9.135  -1.380 -1.821  H18  897 50 
897 H22  H22  H 0 1 N N N 1.588  19.908 46.899 4.277  -1.280 -3.495  H22  897 51 
897 H6C1 1H6C H 0 0 N N N 0.585  17.012 44.910 7.579  -0.542 -4.120  H6C1 897 52 
897 H6C2 2H6C H 0 0 N N N 2.080  16.106 45.401 6.055  -1.256 -4.651  H6C2 897 53 
897 H231 1H23 H 0 0 N N N 1.574  20.692 44.711 2.786  -0.284 -1.744  H231 897 54 
897 H232 2H23 H 0 0 N N N 2.447  19.139 44.483 4.198  0.425  -0.938  H232 897 55 
897 H233 3H23 H 0 0 N N N 0.700  19.255 44.081 3.744  0.966  -2.557  H233 897 56 
897 H241 1H24 H 0 0 N N N -0.557 19.264 47.559 5.433  -2.972 -2.081  H241 897 57 
897 H242 2H24 H 0 0 N N N -0.786 20.161 46.019 3.804  -2.659 -1.459  H242 897 58 
897 H243 3H24 H 0 0 N N N -0.862 18.366 46.033 5.218  -1.959 -0.649  H243 897 59 
897 H5C1 1H5C H 0 0 N N N 1.024  15.466 47.431 6.546  1.744  -4.205  H5C1 897 60 
897 H5C2 2H5C H 0 0 N N N -0.479 16.352 46.906 5.010  1.034  -4.719  H5C2 897 61 
897 H1   H1   H 0 1 N N N 1.401  13.533 46.610 5.674  2.877  -6.210  H1   897 62 
897 H251 1H25 H 0 0 N N N -0.673 12.199 43.533 6.385  4.696  -7.797  H251 897 63 
897 H252 2H25 H 0 0 N N N 0.877  13.096 43.662 6.145  4.234  -9.490  H252 897 64 
897 H253 3H25 H 0 0 N N N 0.881  11.301 43.599 4.851  3.986  -8.304  H253 897 65 
897 H261 1H26 H 0 0 N N N -1.291 11.727 46.979 8.416  1.534  -8.120  H261 897 66 
897 H262 2H26 H 0 0 N N N -1.873 12.605 45.524 8.494  3.241  -7.678  H262 897 67 
897 H263 3H26 H 0 0 N N N -1.503 10.849 45.426 8.273  2.778  -9.375  H263 897 68 
897 H2C1 1H2C H 0 0 N N N 2.061  10.868 45.393 4.737  1.503  -8.947  H2C1 897 69 
897 H2C2 2H2C H 0 0 N N N 1.747  11.555 47.023 6.029  1.751  -10.134 H2C2 897 70 
897 H2C3 3H2C H 0 0 N N N 0.757  10.182 46.420 6.192  0.508  -8.882  H2C3 897 71 
# 
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 
897 N3  C9   SING N N 1  
897 C9  C10  SING N N 2  
897 C10 C11  DOUB N N 3  
897 C11 N4   SING N N 4  
897 N4  C12  DOUB N N 5  
897 C9  C13  DOUB N N 6  
897 C12 C13  SING N N 7  
897 C7  C1   SING N N 8  
897 C1  O3   SING N N 9  
897 O3  C14  SING N N 10 
897 C14 C15  SING N N 11 
897 C15 C19  DOUB N N 12 
897 C19 C20  SING N N 13 
897 C19 C18  SING N N 14 
897 C14 C16  DOUB N N 15 
897 C18 C17  DOUB N N 16 
897 C16 C17  SING N N 17 
897 C17 C21  SING N N 18 
897 C21 O2   DOUB N N 19 
897 C21 N2   SING N N 20 
897 N2  C22  SING N N 21 
897 C22 C23  SING N N 22 
897 C22 C24  SING N N 23 
897 N2  C6   SING N N 24 
897 C6  C5   SING N N 25 
897 C5  C4   SING N N 26 
897 C4  O1   DOUB N N 27 
897 C4  N1   SING N N 28 
897 N1  C3   SING N N 29 
897 C3  C25  SING N N 30 
897 C3  C26  SING N N 31 
897 C3  C2   SING N N 32 
897 C8  H8C1 SING N N 33 
897 C8  H8C2 SING N N 34 
897 C8  H8C3 SING N N 35 
897 C7  H7   SING N N 36 
897 N3  H3   SING N N 37 
897 C1  H1C1 SING N N 38 
897 C1  H1C2 SING N N 39 
897 C10 H10  SING N N 40 
897 C13 H13  SING N N 41 
897 C11 H11  SING N N 42 
897 C12 H12  SING N N 43 
897 C15 H15  SING N N 44 
897 C16 H16  SING N N 45 
897 C20 H201 SING N N 46 
897 C20 H202 SING N N 47 
897 C20 H203 SING N N 48 
897 C18 H18  SING N N 49 
897 C22 H22  SING N N 50 
897 C6  H6C1 SING N N 51 
897 C6  H6C2 SING N N 52 
897 C23 H231 SING N N 53 
897 C23 H232 SING N N 54 
897 C23 H233 SING N N 55 
897 C24 H241 SING N N 56 
897 C24 H242 SING N N 57 
897 C24 H243 SING N N 58 
897 C5  H5C1 SING N N 59 
897 C5  H5C2 SING N N 60 
897 N1  H1   SING N N 61 
897 C25 H251 SING N N 62 
897 C25 H252 SING N N 63 
897 C25 H253 SING N N 64 
897 C26 H261 SING N N 65 
897 C26 H262 SING N N 66 
897 C26 H263 SING N N 67 
897 C2  H2C1 SING N N 68 
897 C8  C7   SING N N 69 
897 C7  N3   SING N N 70 
897 C2  H2C2 SING N N 71 
897 C2  H2C3 SING N N 72 
# 
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 
897 SMILES           ACDLabs              10.04 O=C(NC(C)(C)C)CCN(C(=O)c2cc(OCC(Nc1ccncc1)C)cc(c2)C)C(C)C                                                                                                                                            
897 InChI            InChI                1.02b InChI=1/C26H38N4O3/c1-18(2)30(13-10-24(31)29-26(5,6)7)25(32)21-14-19(3)15-23(16-21)33-17-20(4)28-22-8-11-27-12-9-22/h8-9,11-12,14-16,18,20H,10,13,17H2,1-7H3,(H,27,28)(H,29,31)/t20-/m0/s1/f/h28-29H 
897 InChIKey         InChI                1.02b VAFVRMZHAGPYIT-IXIITCGTDD                                                                                                                                                                            
897 SMILES_CANONICAL CACTVS               3.341 C[C@@H](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2                                                                                                                                       
897 SMILES           CACTVS               3.341 C[CH](COc1cc(C)cc(c1)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C)Nc2ccncc2                                                                                                                                         
897 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C                                                                                                                                        
897 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1)OCC(C)Nc2ccncc2)C(=O)N(CCC(=O)NC(C)(C)C)C(C)C                                                                                                                                            
# 
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 
897 "SYSTEMATIC NAME" ACDLabs              10.04 N-[3-(tert-butylamino)-3-oxopropyl]-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide 
897 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[3-(tert-butylamino)-3-oxo-propyl]-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide        
# 
