data_DKJ
# 
_chem_comp.id                                    DKJ 
_chem_comp.name                                  "N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 F2 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-10-30 
_chem_comp.pdbx_modified_date                    2017-11-10 
_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                        414.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DKJ 
_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        6BFX 
_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 
DKJ O1  O1  O 0 1 N N N 23.004 59.202 88.362 -2.030 2.652  -1.411 O1  DKJ 1  
DKJ C7  C1  C 0 1 N N N 23.930 58.545 88.826 -2.136 2.552  -0.207 C7  DKJ 2  
DKJ O2  O2  O 0 1 N N N 19.673 58.262 91.179 2.596  0.546  1.673  O2  DKJ 3  
DKJ C6  C2  C 0 1 Y N N 26.016 56.498 85.152 -4.500 -2.636 0.327  C6  DKJ 4  
DKJ C1  C3  C 0 1 Y N N 23.366 56.986 85.610 -4.457 0.058  -0.305 C1  DKJ 5  
DKJ N1  N1  N 0 1 N N N 20.928 55.839 91.969 2.269  1.849  -0.793 N1  DKJ 6  
DKJ C5  C4  C 0 1 Y N N 24.061 57.632 84.612 -5.545 -0.479 0.363  C5  DKJ 7  
DKJ C4  C5  C 0 1 Y N N 24.041 56.081 86.423 -3.393 -0.751 -0.656 C4  DKJ 8  
DKJ C3  C6  C 0 1 Y N N 25.384 57.402 84.337 -5.566 -1.827 0.679  C3  DKJ 9  
DKJ C2  C7  C 0 1 Y N N 25.390 55.830 86.184 -3.413 -2.097 -0.341 C2  DKJ 10 
DKJ C8  C8  C 0 1 N N N 20.382 57.508 90.190 1.575  0.103  0.775  C8  DKJ 11 
DKJ C9  C9  C 0 1 N N R 21.429 56.606 90.820 1.112  1.283  -0.085 C9  DKJ 12 
DKJ C10 C10 C 0 1 N N S 20.106 56.620 92.898 3.297  2.293  0.159  C10 DKJ 13 
DKJ C11 C11 C 0 1 N N R 19.059 57.444 92.150 3.738  1.103  1.016  C11 DKJ 14 
DKJ C12 C12 C 0 1 N N N 25.283 59.139 89.055 -2.720 3.687  0.594  C12 DKJ 15 
DKJ C13 C13 C 0 1 N N N 20.995 57.562 93.692 2.721  3.387  1.061  C13 DKJ 16 
DKJ C14 C14 C 0 1 N N N 15.003 56.791 89.563 6.612  -1.301 -0.881 C14 DKJ 17 
DKJ C15 C15 C 0 1 N N N 15.884 54.900 90.900 4.420  -2.488 -1.051 C15 DKJ 18 
DKJ C16 C16 C 0 1 N N N 17.137 55.724 88.910 6.084  -3.179 0.680  C16 DKJ 19 
DKJ C17 C17 C 0 1 N N N 23.322 55.407 87.568 -2.211 -0.166 -1.383 C17 DKJ 20 
DKJ C18 C18 C 0 1 N N N 17.010 57.116 90.967 4.886  -0.998 0.900  C18 DKJ 21 
DKJ C19 C19 C 0 1 N N S 22.046 55.605 89.784 0.077  0.798  -1.102 C19 DKJ 22 
DKJ C20 C20 C 0 1 N N S 22.742 56.382 88.606 -1.175 0.319  -0.366 C20 DKJ 23 
DKJ C21 C21 C 0 1 N N N 16.271 56.137 90.094 5.501  -1.991 -0.088 C21 DKJ 24 
DKJ N2  N2  N 0 1 N N N 23.800 57.246 89.130 -1.737 1.424  0.414  N2  DKJ 25 
DKJ O3  O3  O 0 1 N N N 20.998 54.782 89.290 0.625  -0.280 -1.863 O3  DKJ 26 
DKJ O4  O4  O 0 1 N N N 18.156 56.528 91.579 4.340  0.111  0.183  O4  DKJ 27 
DKJ F1  F1  F 0 1 N N N 23.421 58.603 83.906 -6.585 0.312  0.707  F1  DKJ 28 
DKJ F2  F2  F 0 1 N N N 27.338 56.263 84.938 -4.516 -3.950 0.640  F2  DKJ 29 
DKJ H1  H1  H 0 1 N N N 22.314 57.179 85.759 -4.441 1.109  -0.552 H1  DKJ 30 
DKJ H33 H2  H 0 1 N N N 20.376 55.080 91.623 2.649  1.187  -1.453 H33 DKJ 31 
DKJ H3  H4  H 0 1 N N N 25.897 57.902 83.529 -6.414 -2.247 1.200  H3  DKJ 32 
DKJ H2  H5  H 0 1 N N N 25.935 55.126 86.795 -2.581 -2.728 -0.615 H2  DKJ 33 
DKJ H5  H6  H 0 1 N N N 20.880 58.204 89.499 1.972  -0.682 0.132  H5  DKJ 34 
DKJ H4  H7  H 0 1 N N N 19.665 56.888 89.632 0.731  -0.284 1.346  H4  DKJ 35 
DKJ H6  H8  H 0 1 N N N 22.250 57.249 91.171 0.667  2.046  0.553  H6  DKJ 36 
DKJ H7  H9  H 0 1 N N N 19.592 55.942 93.596 4.155  2.686  -0.388 H7  DKJ 37 
DKJ H8  H10 H 0 1 N N N 18.533 58.073 92.883 4.459  1.439  1.762  H8  DKJ 38 
DKJ H10 H11 H 0 1 N N N 25.277 60.195 88.748 -3.799 3.560  0.672  H10 DKJ 39 
DKJ H9  H12 H 0 1 N N N 25.538 59.069 90.123 -2.282 3.690  1.592  H9  DKJ 40 
DKJ H11 H13 H 0 1 N N N 26.030 58.589 88.463 -2.500 4.633  0.098  H11 DKJ 41 
DKJ H12 H14 H 0 1 N N N 20.379 58.148 94.389 1.865  2.993  1.608  H12 DKJ 42 
DKJ H13 H15 H 0 1 N N N 21.734 56.977 94.259 3.484  3.715  1.766  H13 DKJ 43 
DKJ H14 H16 H 0 1 N N N 21.516 58.242 93.003 2.404  4.232  0.449  H14 DKJ 44 
DKJ H17 H17 H 0 1 N N N 14.366 57.095 90.407 7.050  -2.008 -1.584 H17 DKJ 45 
DKJ H15 H18 H 0 1 N N N 15.269 57.676 88.967 6.196  -0.455 -1.428 H15 DKJ 46 
DKJ H16 H19 H 0 1 N N N 14.458 56.074 88.932 7.382  -0.947 -0.195 H16 DKJ 47 
DKJ H20 H20 H 0 1 N N N 15.259 55.199 91.754 4.859  -3.196 -1.755 H20 DKJ 48 
DKJ H19 H21 H 0 1 N N N 15.321 54.206 90.259 3.629  -2.980 -0.486 H19 DKJ 49 
DKJ H18 H22 H 0 1 N N N 16.794 54.403 91.268 4.004  -1.642 -1.598 H18 DKJ 50 
DKJ H23 H23 H 0 1 N N N 18.059 55.249 89.277 6.854  -2.825 1.366  H23 DKJ 51 
DKJ H21 H24 H 0 1 N N N 16.583 55.011 88.281 5.293  -3.671 1.245  H21 DKJ 52 
DKJ H22 H25 H 0 1 N N N 17.394 56.613 88.316 6.523  -3.887 -0.024 H22 DKJ 53 
DKJ H25 H26 H 0 1 N N N 22.495 54.811 87.154 -1.763 -0.927 -2.022 H25 DKJ 54 
DKJ H24 H27 H 0 1 N N N 24.033 54.742 88.079 -2.539 0.674  -1.995 H24 DKJ 55 
DKJ H26 H28 H 0 1 N N N 17.334 57.967 90.350 4.094  -1.490 1.465  H26 DKJ 56 
DKJ H27 H29 H 0 1 N N N 16.330 57.472 91.755 5.655  -0.644 1.586  H27 DKJ 57 
DKJ H28 H30 H 0 1 N N N 22.806 54.996 90.296 -0.186 1.618  -1.771 H28 DKJ 58 
DKJ H29 H31 H 0 1 N N N 21.979 57.001 88.111 -0.912 -0.501 0.303  H29 DKJ 59 
DKJ H31 H32 H 0 1 N N N 24.468 56.842 89.754 -1.822 1.345  1.377  H31 DKJ 60 
DKJ H32 H33 H 0 1 N N N 20.589 54.321 90.013 0.882  -1.046 -1.331 H32 DKJ 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 
DKJ F1  C5  SING N N 1  
DKJ C3  C5  DOUB Y N 2  
DKJ C3  C6  SING Y N 3  
DKJ C5  C1  SING Y N 4  
DKJ F2  C6  SING N N 5  
DKJ C6  C2  DOUB Y N 6  
DKJ C1  C4  DOUB Y N 7  
DKJ C2  C4  SING Y N 8  
DKJ C4  C17 SING N N 9  
DKJ C17 C20 SING N N 10 
DKJ O1  C7  DOUB N N 11 
DKJ C20 N2  SING N N 12 
DKJ C20 C19 SING N N 13 
DKJ C7  C12 SING N N 14 
DKJ C7  N2  SING N N 15 
DKJ C16 C21 SING N N 16 
DKJ O3  C19 SING N N 17 
DKJ C14 C21 SING N N 18 
DKJ C19 C9  SING N N 19 
DKJ C21 C15 SING N N 20 
DKJ C21 C18 SING N N 21 
DKJ C8  C9  SING N N 22 
DKJ C8  O2  SING N N 23 
DKJ C9  N1  SING N N 24 
DKJ C18 O4  SING N N 25 
DKJ O2  C11 SING N N 26 
DKJ O4  C11 SING N N 27 
DKJ N1  C10 SING N N 28 
DKJ C11 C10 SING N N 29 
DKJ C10 C13 SING N N 30 
DKJ C1  H1  SING N N 31 
DKJ N1  H33 SING N N 32 
DKJ C3  H3  SING N N 33 
DKJ C2  H2  SING N N 34 
DKJ C8  H5  SING N N 35 
DKJ C8  H4  SING N N 36 
DKJ C9  H6  SING N N 37 
DKJ C10 H7  SING N N 38 
DKJ C11 H8  SING N N 39 
DKJ C12 H10 SING N N 40 
DKJ C12 H9  SING N N 41 
DKJ C12 H11 SING N N 42 
DKJ C13 H12 SING N N 43 
DKJ C13 H13 SING N N 44 
DKJ C13 H14 SING N N 45 
DKJ C14 H17 SING N N 46 
DKJ C14 H15 SING N N 47 
DKJ C14 H16 SING N N 48 
DKJ C15 H20 SING N N 49 
DKJ C15 H19 SING N N 50 
DKJ C15 H18 SING N N 51 
DKJ C16 H23 SING N N 52 
DKJ C16 H21 SING N N 53 
DKJ C16 H22 SING N N 54 
DKJ C17 H25 SING N N 55 
DKJ C17 H24 SING N N 56 
DKJ C18 H26 SING N N 57 
DKJ C18 H27 SING N N 58 
DKJ C19 H28 SING N N 59 
DKJ C20 H29 SING N N 60 
DKJ N2  H31 SING N N 61 
DKJ O3  H32 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 
DKJ SMILES           ACDLabs              12.01 "O=C(C)NC(Cc1cc(cc(c1)F)F)C(C2NC(C)C(OC2)OCC(C)(C)C)O"                                                                                                                                   
DKJ InChI            InChI                1.03  "InChI=1S/C21H32F2N2O4/c1-12-20(29-11-21(3,4)5)28-10-18(24-12)19(27)17(25-13(2)26)8-14-6-15(22)9-16(23)7-14/h6-7,9,12,17-20,24,27H,8,10-11H2,1-5H3,(H,25,26)/t12-,17-,18+,19-,20-/m0/s1" 
DKJ InChIKey         InChI                1.03  MTSIVXGKWLWPKB-VVEMMYRFSA-N                                                                                                                                                              
DKJ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1N[C@H](CO[C@H]1OCC(C)(C)C)[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O"                                                                                                               
DKJ SMILES           CACTVS               3.385 "C[CH]1N[CH](CO[CH]1OCC(C)(C)C)[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(C)=O"                                                                                                                      
DKJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@@H](OC[C@@H](N1)[C@H]([C@H](Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(C)(C)C"                                                                                                             
DKJ SMILES           "OpenEye OEToolkits" 2.0.6 "CC1C(OCC(N1)C(C(Cc2cc(cc(c2)F)F)NC(=O)C)O)OCC(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 
DKJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-{(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R,5S,6R)-6-(2,2-dimethylpropoxy)-5-methylmorpholin-3-yl]-1-hydroxypropan-2-yl}acetamide"                             
DKJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},5~{S},6~{R})-6-(2,2-dimethylpropoxy)-5-methyl-morpholin-3-yl]-1-oxidanyl-propan-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DKJ "Create component" 2017-10-30 RCSB 
DKJ "Initial release"  2017-11-15 RCSB 
# 
