data_896
# 
_chem_comp.id                                    896 
_chem_comp.name                                  N-ETHYL-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                               "C21 H29 N3 O2" 
_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                        355.474 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     896 
_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 
896 O2   O2   O 0 1 N N N 3.068  16.532 47.504 4.191 -4.799 1.624  O2   896 1  
896 C21  C21  C 0 1 N N N 2.426  17.731 47.319 4.287 -3.896 0.782  C21  896 2  
896 N2   N2   N 0 1 N N N 1.515  17.902 46.456 4.158 -4.093 -0.605 N2   896 3  
896 C6   C6   C 0 1 N N N 1.253  16.752 45.454 3.895 -5.405 -1.180 C6   896 4  
896 C5   C5   C 0 1 N N N 2.471  16.516 44.628 2.430 -5.656 -1.298 C5   896 5  
896 C22  C22  C 0 1 N N N 0.908  19.270 46.150 4.280 -2.995 -1.561 C22  896 6  
896 C24  C24  C 0 1 N N N -0.501 19.220 46.457 2.973 -2.856 -2.328 C24  896 7  
896 C23  C23  C 0 1 N N N 1.241  19.632 44.672 5.450 -3.279 -2.491 C23  896 8  
896 C17  C17  C 0 1 N N N 2.894  18.733 48.322 4.567 -2.558 1.280  C17  896 9  
896 C16  C16  C 0 1 N N N 4.252  19.209 48.303 4.110 -1.443 0.577  C16  896 10 
896 C14  C14  C 0 1 N N N 4.548  20.140 49.241 4.381 -0.167 1.058  C14  896 11 
896 C15  C15  C 0 1 N N N 3.754  20.563 50.117 5.104 0.008  2.233  C15  896 12 
896 C19  C19  C 0 1 N N N 2.457  20.207 50.240 5.560 -1.107 2.936  C19  896 13 
896 C20  C20  C 0 1 N N N 1.460  20.595 51.200 6.336 -0.926 4.197  C20  896 14 
896 C18  C18  C 0 1 N N N 2.038  19.173 49.223 5.292 -2.390 2.459  C18  896 15 
896 O3   O3   O 0 1 N N N 5.910  20.527 49.096 3.933 0.928  0.368  O3   896 16 
896 C1   C1   C 0 1 N N N 6.440  21.238 50.306 3.812 0.790  -1.044 C1   896 17 
896 C7   C7   C 0 1 N N N 7.932  21.482 49.922 4.053 2.144  -1.707 C7   896 18 
896 C8   C8   C 0 1 N N N 8.657  21.883 51.211 3.898 2.052  -3.219 C8   896 19 
896 N3   N3   N 0 1 N N N 8.100  22.504 48.973 5.393 2.605  -1.401 N3   896 20 
896 C9   C9   C 0 1 N N N 9.175  22.674 48.174 5.782 3.929  -1.486 C9   896 21 
896 C10  C10  C 0 1 N N N 9.347  23.718 47.334 7.095 4.319  -1.176 C10  896 22 
896 C11  C11  C 0 1 N N N 10.517 23.883 46.474 7.436 5.659  -1.277 C11  896 23 
896 N4   N4   N 0 1 N N N 11.335 22.799 46.623 6.578 6.631  -1.660 N4   896 24 
896 C12  C12  C 0 1 N N N 11.247 21.796 47.358 5.319 6.239  -1.955 C12  896 25 
896 C13  C13  C 0 1 N N N 10.197 21.645 48.256 4.878 4.927  -1.885 C13  896 26 
896 H6C1 1H6C H 0 0 N N N 1.004  15.835 46.008 4.371 -5.439 -2.165 H6C1 896 27 
896 H6C2 2H6C H 0 0 N N N 0.415  17.026 44.796 4.366 -6.152 -0.535 H6C2 896 28 
896 H22  H22  H 0 1 N N N 1.330  20.076 46.769 4.475 -2.076 -0.998 H22  896 29 
896 H5C1 1H5C H 0 0 N N N 2.189  16.458 43.566 1.950 -5.640 -0.314 H5C1 896 30 
896 H5C2 2H5C H 0 0 N N N 3.179  17.345 44.774 1.957 -4.907 -1.943 H5C2 896 31 
896 H5C3 3H5C H 0 0 N N N 2.944  15.571 44.934 2.257 -6.644 -1.743 H5C3 896 32 
896 H241 1H24 H 0 0 N N N -0.639 19.207 47.548 3.026 -2.028 -3.043 H241 896 33 
896 H242 2H24 H 0 0 N N N -1.000 20.105 46.035 2.734 -3.771 -2.882 H242 896 34 
896 H243 3H24 H 0 0 N N N -0.939 18.310 46.022 2.140 -2.659 -1.644 H243 896 35 
896 H231 1H23 H 0 0 N N N 1.319  20.724 44.570 6.381 -3.385 -1.922 H231 896 36 
896 H232 2H23 H 0 0 N N N 2.197  19.168 44.387 5.584 -2.464 -3.210 H232 896 37 
896 H233 3H23 H 0 0 N N N 0.442  19.259 44.015 5.300 -4.208 -3.052 H233 896 38 
896 H16  H16  H 0 1 N N N 4.982  18.850 47.593 3.544 -1.570 -0.343 H16  896 39 
896 H18  H18  H 0 1 N N N 1.028  18.790 49.234 5.649 -3.258 3.009  H18  896 40 
896 H15  H15  H 0 1 N N N 4.141  21.272 50.833 5.312 1.009  2.603  H15  896 41 
896 H201 1H20 H 0 0 N N N 1.925  20.694 52.192 6.910 0.008  4.162  H201 896 42 
896 H202 2H20 H 0 0 N N N 1.021  21.559 50.903 5.673 -0.895 5.071  H202 896 43 
896 H203 3H20 H 0 0 N N N 0.672  19.829 51.239 7.034 -1.758 4.358  H203 896 44 
896 H1C1 1H1C H 0 0 N N N 5.905  22.180 50.496 2.801 0.429  -1.258 H1C1 896 45 
896 H1C2 2H1C H 0 0 N N N 6.316  20.667 51.238 4.534 0.039  -1.382 H1C2 896 46 
896 H7   H7   H 0 1 N N N 8.333  20.564 49.468 3.343 2.878  -1.309 H7   896 47 
896 H8C1 1H8C H 0 0 N N N 9.734  21.979 51.012 2.887 1.732  -3.490 H8C1 896 48 
896 H8C2 2H8C H 0 0 N N N 8.263  22.846 51.569 4.609 1.339  -3.651 H8C2 896 49 
896 H8C3 3H8C H 0 0 N N N 8.494  21.112 51.978 4.081 3.025  -3.689 H8C3 896 50 
896 H3   H3   H 0 1 N N N 7.337  22.380 48.338 6.073 1.916  -1.110 H3   896 51 
896 H10  H10  H 0 1 N N N 8.576  24.473 47.296 7.831 3.586  -0.863 H10  896 52 
896 H13  H13  H 0 1 N N N 10.145 20.827 48.959 3.853 4.676  -2.135 H13  896 53 
896 H11  H11  H 0 1 N N N 10.705 24.726 45.825 8.441 5.994  -1.046 H11  896 54 
896 H12  H12  H 0 1 N N N 12.003 21.028 47.296 4.646 7.034  -2.260 H12  896 55 
# 
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 
896 O2  C21  DOUB N N 1  
896 C21 N2   SING N N 2  
896 N2  C6   SING N N 3  
896 C6  C5   SING N N 4  
896 N2  C22  SING N N 5  
896 C22 C24  SING N N 6  
896 C22 C23  SING N N 7  
896 C21 C17  SING N N 8  
896 C17 C16  SING N N 9  
896 C16 C14  DOUB N N 10 
896 C14 C15  SING N N 11 
896 C15 C19  DOUB N N 12 
896 C19 C20  SING N N 13 
896 C17 C18  DOUB N N 14 
896 C19 C18  SING N N 15 
896 C14 O3   SING N N 16 
896 O3  C1   SING N N 17 
896 C1  C7   SING N N 18 
896 C7  C8   SING N N 19 
896 C7  N3   SING N N 20 
896 N3  C9   SING N N 21 
896 C9  C10  SING N N 22 
896 C10 C11  DOUB N N 23 
896 C11 N4   SING N N 24 
896 N4  C12  DOUB N N 25 
896 C9  C13  DOUB N N 26 
896 C12 C13  SING N N 27 
896 C6  H6C1 SING N N 28 
896 C6  H6C2 SING N N 29 
896 C22 H22  SING N N 30 
896 C5  H5C1 SING N N 31 
896 C5  H5C2 SING N N 32 
896 C5  H5C3 SING N N 33 
896 C24 H241 SING N N 34 
896 C24 H242 SING N N 35 
896 C24 H243 SING N N 36 
896 C23 H231 SING N N 37 
896 C23 H232 SING N N 38 
896 C23 H233 SING N N 39 
896 C16 H16  SING N N 40 
896 C18 H18  SING N N 41 
896 C15 H15  SING N N 42 
896 C20 H201 SING N N 43 
896 C20 H202 SING N N 44 
896 C20 H203 SING N N 45 
896 C1  H1C1 SING N N 46 
896 C1  H1C2 SING N N 47 
896 C7  H7   SING N N 48 
896 C8  H8C1 SING N N 49 
896 C8  H8C2 SING N N 50 
896 C8  H8C3 SING N N 51 
896 N3  H3   SING N N 52 
896 C10 H10  SING N N 53 
896 C13 H13  SING N N 54 
896 C11 H11  SING N N 55 
896 C12 H12  SING N N 56 
# 
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 
896 SMILES           ACDLabs              10.04 O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C                                                                                                          
896 InChI            InChI                1.02b InChI=1/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1/f/h23H 
896 InChIKey         InChI                1.02b JMPSZYHYDMQFEO-WYAKWROODB                                                                                                                            
896 SMILES_CANONICAL CACTVS               3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1                                                                                                      
896 SMILES           CACTVS               3.341 CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1                                                                                                       
896 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C                                                                                                      
896 SMILES           "OpenEye OEToolkits" 1.5.0 CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)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 
896 "SYSTEMATIC NAME" ACDLabs              10.04 N-ethyl-3-methyl-N-(1-methylethyl)-5-{[(2S)-2-(pyridin-4-ylamino)propyl]oxy}benzamide 
896 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-ethyl-3-methyl-N-propan-2-yl-5-[(2S)-2-(pyridin-4-ylamino)propoxy]benzamide         
# 
