data_DK7 # _chem_comp.id DK7 _chem_comp.name "N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 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 426.497 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DK7 _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 6BFW _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 DK7 C6 C1 C 0 1 Y N N 15.983 0.631 -2.905 6.259 -0.534 0.474 C6 DK7 1 DK7 C1 C2 C 0 1 Y N N 15.617 -1.256 -1.469 4.007 0.213 0.809 C1 DK7 2 DK7 C5 C3 C 0 1 Y N N 15.602 -0.106 -4.012 6.536 0.620 -0.240 C5 DK7 3 DK7 C3 C4 C 0 1 Y N N 15.225 -1.420 -3.833 5.547 1.570 -0.428 C3 DK7 4 DK7 C2 C5 C 0 1 Y N N 15.246 -1.991 -2.579 4.282 1.365 0.097 C2 DK7 5 DK7 F4 F1 F 0 1 N N N 14.833 -2.174 -4.874 5.816 2.696 -1.124 F4 DK7 6 DK7 F7 F2 F 0 1 N N N 16.324 1.929 -3.057 7.225 -1.459 0.664 F7 DK7 7 DK7 C8 C6 C 0 1 Y N N 15.979 0.068 -1.641 4.994 -0.736 0.998 C8 DK7 8 DK7 C9 C7 C 0 1 N N N 15.618 -1.890 -0.107 2.630 -0.008 1.380 C9 DK7 9 DK7 C10 C8 C 0 1 N N S 14.201 -2.304 0.308 1.764 -0.741 0.353 C10 DK7 10 DK7 C12 C9 C 0 1 N N S 14.101 -2.907 1.706 0.407 -1.076 0.976 C12 DK7 11 DK7 O14 O1 O 0 1 N N N 14.960 -4.049 1.804 0.602 -1.912 2.119 O14 DK7 12 DK7 C15 C10 C 0 1 N N R 12.677 -3.370 2.060 -0.458 -1.809 -0.050 C15 DK7 13 DK7 N17 N1 N 0 1 N N N 12.671 -3.936 3.417 -0.659 -0.950 -1.226 N17 DK7 14 DK7 C18 C11 C 0 1 N N N 11.362 -4.501 3.784 -1.517 -1.616 -2.217 C18 DK7 15 DK7 C19 C12 C 0 1 N N R 10.945 -5.547 2.756 -2.866 -1.949 -1.574 C19 DK7 16 DK7 O21 O2 O 0 1 N N N 11.910 -6.586 2.811 -3.525 -0.739 -1.195 O21 DK7 17 DK7 C22 C13 C 0 1 N N N 11.482 -7.696 2.009 -4.846 -0.932 -0.686 C22 DK7 18 DK7 C23 C14 C 0 1 N N N 12.586 -8.738 2.020 -5.453 0.423 -0.314 C23 DK7 19 DK7 C24 C15 C 0 1 N N N 12.070 -10.064 1.473 -6.909 0.229 0.113 C24 DK7 20 DK7 C25 C16 C 0 1 N N N 13.202 -11.085 1.410 -7.515 1.584 0.485 C25 DK7 21 DK7 C26 C17 C 0 1 N N N 14.407 -10.572 0.633 -6.722 2.198 1.640 C26 DK7 22 DK7 C27 C18 C 0 1 N N N 14.908 -9.234 1.183 -5.266 2.391 1.213 C27 DK7 23 DK7 C28 C19 C 0 1 N N N 13.777 -8.217 1.228 -4.659 1.036 0.841 C28 DK7 24 DK7 O29 O3 O 0 1 N N N 10.882 -4.909 1.477 -2.649 -2.758 -0.415 O29 DK7 25 DK7 C30 C20 C 0 1 N N N 12.174 -4.425 1.071 -1.818 -2.140 0.571 C30 DK7 26 DK7 N31 N2 N 0 1 N N N 13.283 -1.207 0.134 1.565 0.116 -0.818 N31 DK7 27 DK7 C32 C21 C 0 1 N N N 12.290 -1.219 -0.823 0.964 1.314 -0.682 C32 DK7 28 DK7 C33 C22 C 0 1 N N N 11.589 0.094 -0.956 0.759 2.195 -1.888 C33 DK7 29 DK7 O34 O4 O 0 1 N N N 11.969 -2.157 -1.529 0.588 1.684 0.410 O34 DK7 30 DK7 H1 H1 H 0 1 N N N 15.600 0.339 -4.996 7.523 0.778 -0.649 H1 DK7 31 DK7 H2 H2 H 0 1 N N N 14.968 -3.028 -2.462 3.511 2.106 -0.050 H2 DK7 32 DK7 H3 H3 H 0 1 N N N 16.260 0.665 -0.786 4.777 -1.636 1.555 H3 DK7 33 DK7 H4 H4 H 0 1 N N N 16.262 -2.781 -0.126 2.704 -0.608 2.287 H4 DK7 34 DK7 H5 H5 H 0 1 N N N 16.011 -1.169 0.625 2.176 0.954 1.617 H5 DK7 35 DK7 H6 H6 H 0 1 N N N 13.897 -3.097 -0.391 2.262 -1.662 0.050 H6 DK7 36 DK7 H7 H7 H 0 1 N N N 14.409 -2.146 2.438 -0.090 -0.155 1.280 H7 DK7 37 DK7 H8 H8 H 0 1 N N N 14.895 -4.421 2.676 1.041 -2.751 1.923 H8 DK7 38 DK7 H9 H9 H 0 1 N N N 12.005 -2.500 2.021 0.038 -2.731 -0.353 H9 DK7 39 DK7 H10 H10 H 0 1 N N N 13.359 -4.661 3.466 -1.041 -0.056 -0.959 H10 DK7 40 DK7 H12 H12 H 0 1 N N N 10.612 -3.697 3.812 -1.673 -0.952 -3.068 H12 DK7 41 DK7 H13 H13 H 0 1 N N N 11.432 -4.971 4.776 -1.038 -2.534 -2.555 H13 DK7 42 DK7 H14 H14 H 0 1 N N N 9.954 -5.936 3.031 -3.485 -2.492 -2.288 H14 DK7 43 DK7 H15 H15 H 0 1 N N N 11.295 -7.361 0.978 -5.463 -1.409 -1.447 H15 DK7 44 DK7 H16 H16 H 0 1 N N N 10.560 -8.125 2.428 -4.806 -1.567 0.199 H16 DK7 45 DK7 H17 H17 H 0 1 N N N 12.905 -8.895 3.061 -5.412 1.088 -1.176 H17 DK7 46 DK7 H18 H18 H 0 1 N N N 11.666 -9.907 0.462 -7.474 -0.208 -0.710 H18 DK7 47 DK7 H19 H19 H 0 1 N N N 11.275 -10.444 2.131 -6.950 -0.436 0.976 H19 DK7 48 DK7 H20 H20 H 0 1 N N N 12.828 -11.996 0.920 -7.475 2.249 -0.377 H20 DK7 49 DK7 H21 H21 H 0 1 N N N 13.519 -11.324 2.436 -8.553 1.447 0.789 H21 DK7 50 DK7 H22 H22 H 0 1 N N N 14.121 -10.440 -0.421 -7.154 3.163 1.905 H22 DK7 51 DK7 H23 H23 H 0 1 N N N 15.218 -11.312 0.703 -6.763 1.533 2.503 H23 DK7 52 DK7 H24 H24 H 0 1 N N N 15.299 -9.385 2.200 -5.225 3.056 0.351 H24 DK7 53 DK7 H25 H25 H 0 1 N N N 15.711 -8.854 0.534 -4.701 2.829 2.036 H25 DK7 54 DK7 H26 H26 H 0 1 N N N 14.145 -7.295 1.702 -4.700 0.371 1.704 H26 DK7 55 DK7 H27 H27 H 0 1 N N N 13.453 -7.997 0.200 -3.622 1.174 0.537 H27 DK7 56 DK7 H28 H28 H 0 1 N N N 12.884 -5.265 1.043 -1.679 -2.823 1.409 H28 DK7 57 DK7 H29 H29 H 0 1 N N N 12.096 -3.977 0.070 -2.290 -1.223 0.923 H29 DK7 58 DK7 H30 H30 H 0 1 N N N 13.369 -0.408 0.729 1.865 -0.180 -1.692 H30 DK7 59 DK7 H31 H31 H 0 1 N N N 10.818 0.021 -1.738 -0.204 1.969 -2.344 H31 DK7 60 DK7 H32 H32 H 0 1 N N N 11.116 0.356 0.002 0.779 3.241 -1.581 H32 DK7 61 DK7 H33 H33 H 0 1 N N N 12.317 0.872 -1.230 1.555 2.014 -2.610 H33 DK7 62 # 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 DK7 F4 C3 SING N N 1 DK7 C5 C3 DOUB Y N 2 DK7 C5 C6 SING Y N 3 DK7 C3 C2 SING Y N 4 DK7 F7 C6 SING N N 5 DK7 C6 C8 DOUB Y N 6 DK7 C2 C1 DOUB Y N 7 DK7 C8 C1 SING Y N 8 DK7 O34 C32 DOUB N N 9 DK7 C1 C9 SING N N 10 DK7 C33 C32 SING N N 11 DK7 C32 N31 SING N N 12 DK7 C9 C10 SING N N 13 DK7 N31 C10 SING N N 14 DK7 C10 C12 SING N N 15 DK7 C26 C27 SING N N 16 DK7 C26 C25 SING N N 17 DK7 C30 O29 SING N N 18 DK7 C30 C15 SING N N 19 DK7 C27 C28 SING N N 20 DK7 C28 C23 SING N N 21 DK7 C25 C24 SING N N 22 DK7 C24 C23 SING N N 23 DK7 O29 C19 SING N N 24 DK7 C12 O14 SING N N 25 DK7 C12 C15 SING N N 26 DK7 C22 C23 SING N N 27 DK7 C22 O21 SING N N 28 DK7 C15 N17 SING N N 29 DK7 C19 O21 SING N N 30 DK7 C19 C18 SING N N 31 DK7 N17 C18 SING N N 32 DK7 C5 H1 SING N N 33 DK7 C2 H2 SING N N 34 DK7 C8 H3 SING N N 35 DK7 C9 H4 SING N N 36 DK7 C9 H5 SING N N 37 DK7 C10 H6 SING N N 38 DK7 C12 H7 SING N N 39 DK7 O14 H8 SING N N 40 DK7 C15 H9 SING N N 41 DK7 N17 H10 SING N N 42 DK7 C18 H12 SING N N 43 DK7 C18 H13 SING N N 44 DK7 C19 H14 SING N N 45 DK7 C22 H15 SING N N 46 DK7 C22 H16 SING N N 47 DK7 C23 H17 SING N N 48 DK7 C24 H18 SING N N 49 DK7 C24 H19 SING N N 50 DK7 C25 H20 SING N N 51 DK7 C25 H21 SING N N 52 DK7 C26 H22 SING N N 53 DK7 C26 H23 SING N N 54 DK7 C27 H24 SING N N 55 DK7 C27 H25 SING N N 56 DK7 C28 H26 SING N N 57 DK7 C28 H27 SING N N 58 DK7 C30 H28 SING N N 59 DK7 C30 H29 SING N N 60 DK7 N31 H30 SING N N 61 DK7 C33 H31 SING N N 62 DK7 C33 H32 SING N N 63 DK7 C33 H33 SING N N 64 # 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 DK7 SMILES ACDLabs 12.01 "c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)=O)cc(c3)F)F" DK7 InChI InChI 1.03 "InChI=1S/C22H32F2N2O4/c1-14(27)26-19(9-16-7-17(23)10-18(24)8-16)22(28)20-13-30-21(11-25-20)29-12-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20+,21+,22-/m0/s1" DK7 InChIKey InChI 1.03 XQHQHHREHKYCIG-CBPXPLCBSA-N DK7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2CO[C@H](CN2)OCC3CCCCC3" DK7 SMILES CACTVS 3.385 "CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2CO[CH](CN2)OCC3CCCCC3" DK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2CO[C@H](CN2)OCC3CCCCC3)O" DK7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2COC(CN2)OCC3CCCCC3)O" # 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 DK7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide" DK7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},6~{R})-6-(cyclohexylmethoxy)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 DK7 "Create component" 2017-10-30 RCSB DK7 "Initial release" 2017-11-15 RCSB #