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 #