data_SX6
# 
_chem_comp.id                                    SX6 
_chem_comp.name                                  N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H30 Br N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-03-13 
_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                        480.395 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SX6 
_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        3CJ5 
_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 
SX6 O3   O3   O  0 1 N N N -38.698 70.429 28.548 -5.097 -1.863 -0.525 O3   SX6 1  
SX6 C18  C18  C  0 1 N N N -39.326 71.489 28.630 -5.260 -0.664 -0.445 C18  SX6 2  
SX6 N3   N3   N  0 1 N N N -40.629 71.597 28.163 -6.503 -0.147 -0.495 N3   SX6 3  
SX6 C22  C22  C  0 1 N N N -41.451 70.543 27.528 -6.725 1.305  -0.407 C22  SX6 4  
SX6 C21  C21  C  0 1 N N N -42.156 71.057 26.257 -7.787 1.568  0.666  C21  SX6 5  
SX6 O4   O4   O  0 1 N N N -42.876 72.287 26.497 -8.939 0.766  0.395  O4   SX6 6  
SX6 C20  C20  C  0 1 N N N -42.041 73.323 27.041 -8.696 -0.642 0.445  C20  SX6 7  
SX6 C19  C19  C  0 1 N N N -41.437 72.827 28.362 -7.680 -1.018 -0.645 C19  SX6 8  
SX6 C17  C17  C  0 1 N N N -38.749 72.763 29.239 -4.071 0.248  -0.285 C17  SX6 9  
SX6 C16  C16  C  0 1 N N N -37.246 72.752 29.482 -2.789 -0.586 -0.251 C16  SX6 10 
SX6 C15  C15  C  0 1 N N N -36.898 71.842 30.642 -1.600 0.326  -0.091 C15  SX6 11 
SX6 O2   O2   O  0 1 N N N -37.453 71.910 31.745 -1.762 1.525  -0.012 O2   SX6 12 
SX6 N2   N2   N  0 1 N N N -35.907 70.944 30.289 -0.356 -0.191 -0.036 N2   SX6 13 
SX6 C14  C14  C  0 1 Y N N -35.399 69.985 31.186 0.750  0.656  -0.007 C14  SX6 14 
SX6 C13  C13  C  0 1 Y N N -36.276 69.108 31.840 0.661  1.937  -0.535 C13  SX6 15 
SX6 C12  C12  C  0 1 Y N N -35.803 68.165 32.754 1.757  2.775  -0.506 C12  SX6 16 
SX6 C11  C11  C  0 1 Y N N -34.433 68.098 32.997 2.953  2.346  0.049  C11  SX6 17 
SX6 BR1  BR1  BR 0 0 N N N -33.761 66.836 34.233 4.446  3.507  0.082  BR1  SX6 18 
SX6 C10  C10  C  0 1 Y N N -33.539 68.955 32.360 3.059  1.077  0.578  C10  SX6 19 
SX6 C9   C9   C  0 1 Y N N -34.005 69.913 31.459 1.956  0.220  0.560  C9   SX6 20 
SX6 C8   C8   C  0 1 N N N -32.974 70.773 30.801 2.061  -1.137 1.129  C8   SX6 21 
SX6 O1   O1   O  0 1 N N N -32.123 70.182 30.135 1.274  -1.502 1.981  O1   SX6 22 
SX6 N1   N1   N  0 1 N N N -32.915 72.160 30.886 3.030  -1.972 0.705  N1   SX6 23 
SX6 C6   C6   C  0 1 N N N -31.880 72.945 30.209 3.918  -1.589 -0.401 C6   SX6 24 
SX6 C4   C4   C  0 1 N N S -30.877 73.529 31.195 3.882  -2.689 -1.467 C4   SX6 25 
SX6 C5   C5   C  0 1 N N N -29.776 74.294 30.450 4.903  -2.372 -2.562 C5   SX6 26 
SX6 C3   C3   C  0 1 N N N -31.602 74.369 32.255 4.229  -4.032 -0.819 C3   SX6 27 
SX6 C7   C7   C  0 1 N N N -33.647 72.896 31.927 3.221  -3.282 1.343  C7   SX6 28 
SX6 C2   C2   C  0 1 N N R -32.731 73.585 32.939 3.190  -4.365 0.254  C2   SX6 29 
SX6 C1   C1   C  0 1 N N N -33.549 74.450 33.896 3.518  -5.723 0.877  C1   SX6 30 
SX6 H22  H22  H  0 1 N N N -40.797 69.702 27.253 -5.794 1.802  -0.132 H22  SX6 31 
SX6 H22A H22A H  0 0 N N N -42.223 70.229 28.246 -7.072 1.683  -1.369 H22A SX6 32 
SX6 H21  H21  H  0 1 N N N -41.396 71.240 25.483 -7.386 1.310  1.646  H21  SX6 33 
SX6 H21A H21A H  0 0 N N N -42.881 70.294 25.937 -8.066 2.622  0.652  H21A SX6 34 
SX6 H20  H20  H  0 1 N N N -41.235 73.561 26.331 -8.299 -0.908 1.424  H20  SX6 35 
SX6 H20A H20A H  0 0 N N N -42.638 74.229 27.220 -9.629 -1.179 0.272  H20A SX6 36 
SX6 H19  H19  H  0 1 N N N -42.254 72.605 29.064 -8.123 -0.871 -1.630 H19  SX6 37 
SX6 H19A H19A H  0 0 N N N -40.778 73.614 28.758 -7.383 -2.060 -0.528 H19A SX6 38 
SX6 H17  H17  H  0 1 N N N -38.966 73.589 28.545 -4.030 0.943  -1.124 H17  SX6 39 
SX6 H17A H17A H  0 0 N N N -39.217 72.867 30.229 -4.165 0.808  0.645  H17A SX6 40 
SX6 H16  H16  H  0 1 N N N -36.738 72.390 28.576 -2.829 -1.281 0.588  H16  SX6 41 
SX6 H16A H16A H  0 0 N N N -36.918 73.774 29.723 -2.695 -1.145 -1.182 H16A SX6 42 
SX6 HN2  HN2  H  0 1 N N N -35.537 70.977 29.361 -0.231 -1.153 -0.016 HN2  SX6 43 
SX6 H13  H13  H  0 1 N N N -37.335 69.163 31.633 -0.267 2.278  -0.970 H13  SX6 44 
SX6 H12  H12  H  0 1 N N N -36.486 67.500 33.263 1.683  3.770  -0.917 H12  SX6 45 
SX6 H10  H10  H  0 1 N N N -32.481 68.878 32.564 3.993  0.747  1.009  H10  SX6 46 
SX6 H6   H6   H  0 1 N N N -31.344 72.290 29.507 3.577  -0.649 -0.835 H6   SX6 47 
SX6 H6A  H6A  H  0 1 N N N -32.370 73.778 29.684 4.936  -1.473 -0.029 H6A  SX6 48 
SX6 H4   H4   H  0 1 N N N -30.371 72.717 31.737 2.885  -2.741 -1.902 H4   SX6 49 
SX6 H5   H5   H  0 1 N N N -30.094 74.477 29.413 5.900  -2.321 -2.125 H5   SX6 50 
SX6 H5A  H5A  H  0 1 N N N -29.593 75.255 30.953 4.877  -3.155 -3.320 H5A  SX6 51 
SX6 H5B  H5B  H  0 1 N N N -28.851 73.698 30.450 4.657  -1.414 -3.021 H5B  SX6 52 
SX6 H3   H3   H  0 1 N N N -30.873 74.674 33.020 4.228  -4.812 -1.580 H3   SX6 53 
SX6 H3A  H3A  H  0 1 N N N -32.048 75.240 31.753 5.216  -3.971 -0.363 H3A  SX6 54 
SX6 H7   H7   H  0 1 N N N -34.259 73.667 31.437 4.183  -3.302 1.854  H7   SX6 55 
SX6 H7A  H7A  H  0 1 N N N -34.254 72.164 32.480 2.420  -3.460 2.060  H7A  SX6 56 
SX6 H2   H2   H  0 1 N N N -32.235 72.806 33.537 2.199  -4.402 -0.198 H2   SX6 57 
SX6 H1   H1   H  0 1 N N N -33.746 73.889 34.821 4.509  -5.685 1.330  H1   SX6 58 
SX6 H1A  H1A  H  0 1 N N N -32.987 75.365 34.135 2.778  -5.960 1.642  H1A  SX6 59 
SX6 H1B  H1B  H  0 1 N N N -34.504 74.719 33.421 3.501  -6.492 0.105  H1B  SX6 60 
# 
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 
SX6 O3  C18  DOUB N N 1  
SX6 N3  C18  SING N N 2  
SX6 C18 C17  SING N N 3  
SX6 C22 N3   SING N N 4  
SX6 N3  C19  SING N N 5  
SX6 C21 C22  SING N N 6  
SX6 C22 H22  SING N N 7  
SX6 C22 H22A SING N N 8  
SX6 C21 O4   SING N N 9  
SX6 C21 H21  SING N N 10 
SX6 C21 H21A SING N N 11 
SX6 O4  C20  SING N N 12 
SX6 C20 C19  SING N N 13 
SX6 C20 H20  SING N N 14 
SX6 C20 H20A SING N N 15 
SX6 C19 H19  SING N N 16 
SX6 C19 H19A SING N N 17 
SX6 C17 C16  SING N N 18 
SX6 C17 H17  SING N N 19 
SX6 C17 H17A SING N N 20 
SX6 C16 C15  SING N N 21 
SX6 C16 H16  SING N N 22 
SX6 C16 H16A SING N N 23 
SX6 N2  C15  SING N N 24 
SX6 C15 O2   DOUB N N 25 
SX6 N2  C14  SING N N 26 
SX6 N2  HN2  SING N N 27 
SX6 C14 C9   DOUB Y N 28 
SX6 C14 C13  SING Y N 29 
SX6 C13 C12  DOUB Y N 30 
SX6 C13 H13  SING N N 31 
SX6 C12 C11  SING Y N 32 
SX6 C12 H12  SING N N 33 
SX6 C10 C11  DOUB N N 34 
SX6 C11 BR1  SING Y N 35 
SX6 C9  C10  SING N N 36 
SX6 C10 H10  SING Y N 37 
SX6 C8  C9   SING N N 38 
SX6 O1  C8   DOUB N N 39 
SX6 C8  N1   SING N N 40 
SX6 C6  N1   SING N N 41 
SX6 N1  C7   SING N N 42 
SX6 C6  C4   SING N N 43 
SX6 C6  H6   SING N N 44 
SX6 C6  H6A  SING N N 45 
SX6 C5  C4   SING N N 46 
SX6 C4  C3   SING N N 47 
SX6 C4  H4   SING N N 48 
SX6 C5  H5   SING N N 49 
SX6 C5  H5A  SING N N 50 
SX6 C5  H5B  SING N N 51 
SX6 C3  C2   SING N N 52 
SX6 C3  H3   SING N N 53 
SX6 C3  H3A  SING N N 54 
SX6 C7  C2   SING N N 55 
SX6 C7  H7   SING N N 56 
SX6 C7  H7A  SING N N 57 
SX6 C2  C1   SING N N 58 
SX6 C2  H2   SING N N 59 
SX6 C1  H1   SING N N 60 
SX6 C1  H1A  SING N N 61 
SX6 C1  H1B  SING N N 62 
# 
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 
SX6 SMILES           ACDLabs              10.04 O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2                                                                                                                        
SX6 InChI            InChI                1.02b InChI=1/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+/f/h24H 
SX6 InChIKey         InChI                1.02b DELARNBPJXTDBD-DXHJMKKEDW                                                                                                                                                   
SX6 SMILES_CANONICAL CACTVS               3.341 C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3                                                                                                               
SX6 SMILES           CACTVS               3.341 C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3                                                                                                                  
SX6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C                                                                                                                
SX6 SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)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 
SX6 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide 
SX6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]carbonyl-phenyl]-4-morpholin-4-yl-4-oxo-butanamide 
# 
