data_FVK # _chem_comp.id FVK _chem_comp.name "~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H25 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-31 _chem_comp.pdbx_modified_date 2018-10-12 _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 339.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FVK _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 6H7N _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FVK C4 C1 C 0 1 N N N -17.327 -34.094 6.043 7.584 0.558 -0.295 C4 FVK 1 FVK C5 C2 C 0 1 N N N -15.256 -33.768 7.474 5.137 0.718 -0.374 C5 FVK 2 FVK C6 C3 C 0 1 N N N -15.118 -32.070 9.216 2.716 0.960 -0.230 C6 FVK 3 FVK C3 C4 C 0 1 N N N -17.354 -34.166 4.535 8.364 -0.197 0.788 C3 FVK 4 FVK C1 C5 C 0 1 N N N -15.535 -35.730 6.003 6.158 -1.506 -0.563 C1 FVK 5 FVK C2 C6 C 0 1 N N N -15.592 -35.685 4.498 7.007 -2.160 0.532 C2 FVK 6 FVK O2 O1 O 0 1 N N N -14.080 -34.069 7.667 5.233 1.930 -0.338 O2 FVK 7 FVK O5 O2 O 0 1 N N N -19.685 -32.994 11.347 -2.104 1.639 1.256 O5 FVK 8 FVK O4 O3 O 0 1 N N N -18.292 -31.087 19.769 -9.484 -1.558 -0.097 O4 FVK 9 FVK O3 O4 O 0 1 N N N -18.321 -33.273 14.705 -4.590 0.924 0.004 O3 FVK 10 FVK O1 O5 O 0 1 N N N -16.916 -35.429 4.048 8.321 -1.599 0.508 O1 FVK 11 FVK N1 N1 N 0 1 N N N -16.007 -34.460 6.549 6.247 -0.045 -0.409 N1 FVK 12 FVK N2 N2 N 0 1 N N N -15.830 -32.817 8.187 3.920 0.138 -0.380 N2 FVK 13 FVK C7 C7 C 0 1 N N N -16.015 -31.666 10.369 1.478 0.062 -0.269 C7 FVK 14 FVK N3 N3 N 0 1 N N N -17.022 -32.676 10.704 0.271 0.886 -0.119 N3 FVK 15 FVK C8 C8 C 0 1 N N N -17.403 -32.661 12.117 -0.941 0.056 -0.152 C8 FVK 16 FVK C9 C9 C 0 1 N N S -18.748 -33.333 12.360 -2.174 0.947 0.007 C9 FVK 17 FVK C10 C10 C 0 1 N N N -19.292 -32.918 13.710 -3.436 0.083 -0.028 C10 FVK 18 FVK C11 C11 C 0 1 Y N N -18.369 -32.692 15.948 -5.803 0.309 -0.021 C11 FVK 19 FVK C12 C12 C 0 1 Y N N -17.353 -33.037 16.829 -5.878 -1.075 -0.069 C12 FVK 20 FVK C13 C13 C 0 1 Y N N -17.320 -32.500 18.108 -7.110 -1.699 -0.095 C13 FVK 21 FVK C14 C14 C 0 1 Y N N -18.307 -31.619 18.519 -8.272 -0.943 -0.072 C14 FVK 22 FVK C15 C15 C 0 1 Y N N -19.321 -31.276 17.643 -8.197 0.442 -0.023 C15 FVK 23 FVK C16 C16 C 0 1 Y N N -19.356 -31.807 16.365 -6.965 1.066 0.007 C16 FVK 24 FVK H1 H1 H 0 1 N N N -17.565 -33.068 6.361 7.491 1.607 -0.015 H1 FVK 25 FVK H2 H2 H 0 1 N N N -18.077 -34.788 6.452 8.107 0.477 -1.248 H2 FVK 26 FVK H3 H3 H 0 1 N N N -14.303 -32.697 9.607 2.753 1.487 0.724 H3 FVK 27 FVK H4 H4 H 0 1 N N N -14.696 -31.161 8.763 2.667 1.684 -1.043 H4 FVK 28 FVK H5 H5 H 0 1 N N N -16.695 -33.383 4.131 9.400 0.141 0.794 H5 FVK 29 FVK H6 H6 H 0 1 N N N -18.384 -33.992 4.191 7.913 -0.006 1.762 H6 FVK 30 FVK H7 H7 H 0 1 N N N -16.175 -36.546 6.369 6.536 -1.795 -1.543 H7 FVK 31 FVK H8 H8 H 0 1 N N N -14.498 -35.904 6.325 5.120 -1.823 -0.463 H8 FVK 32 FVK H9 H9 H 0 1 N N N -15.256 -36.652 4.096 6.550 -1.977 1.505 H9 FVK 33 FVK H10 H10 H 0 1 N N N -14.928 -34.886 4.136 7.066 -3.234 0.354 H10 FVK 34 FVK H11 H11 H 0 1 N N N -20.513 -33.426 11.523 -2.072 1.056 2.027 H11 FVK 35 FVK H12 H12 H 0 1 N N N -17.539 -31.417 20.245 -9.838 -1.766 0.778 H12 FVK 36 FVK H13 H13 H 0 1 N N N -16.791 -32.601 8.014 3.841 -0.823 -0.483 H13 FVK 37 FVK H14 H14 H 0 1 N N N -15.387 -31.492 11.255 1.442 -0.465 -1.222 H14 FVK 38 FVK H15 H15 H 0 1 N N N -16.533 -30.734 10.098 1.528 -0.661 0.544 H15 FVK 39 FVK H16 H16 H 0 1 N N N -17.839 -32.506 10.152 0.311 1.434 0.727 H16 FVK 40 FVK H18 H18 H 0 1 N N N -16.633 -33.191 12.697 -0.994 -0.471 -1.105 H18 FVK 41 FVK H19 H19 H 0 1 N N N -17.463 -31.616 12.456 -0.908 -0.668 0.662 H19 FVK 42 FVK H20 H20 H 0 1 N N N -18.592 -34.422 12.369 -2.207 1.671 -0.807 H20 FVK 43 FVK H21 H21 H 0 1 N N N -19.463 -31.832 13.726 -3.446 -0.580 0.837 H21 FVK 44 FVK H22 H22 H 0 1 N N N -20.239 -33.442 13.908 -3.444 -0.511 -0.941 H22 FVK 45 FVK H23 H23 H 0 1 N N N -16.584 -33.728 16.517 -4.973 -1.664 -0.087 H23 FVK 46 FVK H24 H24 H 0 1 N N N -16.523 -32.770 18.785 -7.168 -2.777 -0.133 H24 FVK 47 FVK H25 H25 H 0 1 N N N -20.092 -30.588 17.959 -9.102 1.031 -0.006 H25 FVK 48 FVK H26 H26 H 0 1 N N N -20.153 -31.533 15.690 -6.907 2.144 0.049 H26 FVK 49 # 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 FVK O1 C2 SING N N 1 FVK O1 C3 SING N N 2 FVK C2 C1 SING N N 3 FVK C3 C4 SING N N 4 FVK C1 N1 SING N N 5 FVK C4 N1 SING N N 6 FVK N1 C5 SING N N 7 FVK C5 O2 DOUB N N 8 FVK C5 N2 SING N N 9 FVK N2 C6 SING N N 10 FVK C6 C7 SING N N 11 FVK C7 N3 SING N N 12 FVK N3 C8 SING N N 13 FVK O5 C9 SING N N 14 FVK C8 C9 SING N N 15 FVK C9 C10 SING N N 16 FVK C10 O3 SING N N 17 FVK O3 C11 SING N N 18 FVK C11 C16 DOUB Y N 19 FVK C11 C12 SING Y N 20 FVK C16 C15 SING Y N 21 FVK C12 C13 DOUB Y N 22 FVK C15 C14 DOUB Y N 23 FVK C13 C14 SING Y N 24 FVK C14 O4 SING N N 25 FVK C4 H1 SING N N 26 FVK C4 H2 SING N N 27 FVK C6 H3 SING N N 28 FVK C6 H4 SING N N 29 FVK C3 H5 SING N N 30 FVK C3 H6 SING N N 31 FVK C1 H7 SING N N 32 FVK C1 H8 SING N N 33 FVK C2 H9 SING N N 34 FVK C2 H10 SING N N 35 FVK O5 H11 SING N N 36 FVK O4 H12 SING N N 37 FVK N2 H13 SING N N 38 FVK C7 H14 SING N N 39 FVK C7 H15 SING N N 40 FVK N3 H16 SING N N 41 FVK C8 H18 SING N N 42 FVK C8 H19 SING N N 43 FVK C9 H20 SING N N 44 FVK C10 H21 SING N N 45 FVK C10 H22 SING N N 46 FVK C12 H23 SING N N 47 FVK C13 H24 SING N N 48 FVK C15 H25 SING N N 49 FVK C16 H26 SING N N 50 # 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 FVK InChI InChI 1.03 "InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/t14-/m0/s1" FVK InChIKey InChI 1.03 DXPOSRCHIDYWHW-AWEZNQCLSA-N FVK SMILES_CANONICAL CACTVS 3.385 "O[C@@H](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2" FVK SMILES CACTVS 3.385 "O[CH](CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2" FVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1O)OC[C@H](CNCCNC(=O)N2CCOCC2)O" FVK SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1O)OCC(CNCCNC(=O)N2CCOCC2)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 FVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-[[(2~{S})-2-oxidanyl-3-(4-oxidanylphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FVK "Create component" 2018-07-31 EBI FVK "Initial release" 2018-10-17 RCSB #