data_KG5 # _chem_comp.id KG5 _chem_comp.name "(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H37 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 487.585 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KG5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RRW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KG5 C3 C1 C 0 1 N N R 46.528 -13.811 -8.314 9.200 0.752 0.624 C3 KG5 1 KG5 C5 C2 C 0 1 N N S 47.413 -12.813 -6.237 7.695 2.200 -0.744 C5 KG5 2 KG5 C7 C3 C 0 1 N N N 50.093 -15.136 -7.550 5.962 -1.062 -0.010 C7 KG5 3 KG5 C11 C4 C 0 1 N N N 52.040 -17.568 -6.282 1.139 -2.322 -0.353 C11 KG5 4 KG5 C8 C5 C 0 1 N N N 51.325 -14.617 -6.797 4.529 -0.526 -0.024 C8 KG5 5 KG5 C10 C6 C 0 1 N N N 52.607 -16.767 -7.432 2.117 -1.157 -0.196 C10 KG5 6 KG5 O1 O1 O 0 1 N N N 49.097 -13.905 -10.144 7.953 -0.736 2.702 O1 KG5 7 KG5 C1 C7 C 0 1 N N N 48.214 -14.931 -9.797 8.312 -1.414 1.496 C1 KG5 8 KG5 C2 C8 C 0 1 N N R 47.770 -14.716 -8.359 8.274 -0.429 0.326 C2 KG5 9 KG5 O2 O2 O 0 1 N N N 45.442 -14.517 -8.909 10.539 0.282 0.785 O2 KG5 10 KG5 C4 C9 C 0 1 N N R 46.164 -13.410 -6.893 9.144 1.745 -0.540 C4 KG5 11 KG5 O3 O3 O 0 1 N N N 45.044 -12.514 -6.911 9.962 2.878 -0.242 O3 KG5 12 KG5 O4 O4 O 0 1 N N N 47.150 -12.268 -4.941 7.626 3.083 -1.865 O4 KG5 13 KG5 C6 C10 C 0 1 N N N 48.509 -13.864 -6.173 6.813 0.976 -1.002 C6 KG5 14 KG5 N1 N1 N 0 1 N N N 48.923 -14.226 -7.539 6.901 0.058 0.140 N1 KG5 15 KG5 C9 C11 C 0 1 N N N 52.647 -15.270 -7.184 3.550 -1.692 -0.182 C9 KG5 16 KG5 O5 O5 O 0 1 N N N 52.332 -18.937 -6.509 -0.200 -1.822 -0.366 O5 KG5 17 KG5 H1 H1 H 0 1 N N N 46.742 -12.899 -8.891 8.875 1.247 1.540 H1 KG5 18 KG5 H2 H2 H 0 1 N N N 47.770 -12.004 -6.891 7.347 2.717 0.150 H2 KG5 19 KG5 H3 H3 H 0 1 N N N 49.789 -16.088 -7.091 6.083 -1.753 0.824 H3 KG5 20 KG5 H5 H5 H 0 1 N N N 52.500 -17.241 -5.338 1.341 -2.843 -1.289 H5 KG5 21 KG5 H7 H7 H 0 1 N N N 51.410 -13.537 -6.988 4.326 -0.005 0.911 H7 KG5 22 KG5 H9 H9 H 0 1 N N N 51.987 -16.953 -8.322 1.996 -0.465 -1.030 H9 KG5 23 KG5 H18 H18 H 0 1 N N N 47.952 -11.912 -4.578 6.735 3.409 -2.054 H18 KG5 24 KG5 H19 H19 H 0 1 N N N 48.130 -14.758 -5.656 5.779 1.295 -1.133 H19 KG5 25 KG5 H20 H20 H 0 1 N N N 49.372 -13.461 -5.623 7.154 0.467 -1.904 H20 KG5 26 KG5 H22 H22 H 0 1 N N N 53.364 -15.083 -6.371 3.753 -2.213 -1.117 H22 KG5 27 KG5 H23 H23 H 0 1 N N N 53.003 -14.786 -8.106 3.672 -2.383 0.652 H23 KG5 28 KG5 C13 C13 C 0 1 Y N N ? ? ? -2.563 -2.199 -0.511 C13 KG5 29 KG5 C12 C12 C 0 1 N N N ? ? ? -1.197 -2.835 -0.509 C12 KG5 30 KG5 C14 C14 C 0 1 Y N N ? ? ? -3.133 -1.793 -1.704 C14 KG5 31 KG5 C15 C15 C 0 1 Y N N ? ? ? -4.384 -1.209 -1.711 C15 KG5 32 KG5 C17 C17 C 0 1 Y N N ? ? ? -4.496 -1.445 0.685 C17 KG5 33 KG5 C18 C18 C 0 1 Y N N ? ? ? -3.245 -2.027 0.681 C18 KG5 34 KG5 C20 C20 C 0 1 Y N N ? ? ? -8.246 0.591 -1.718 C20 KG5 35 KG5 C21 C21 C 0 1 Y N N ? ? ? -6.994 0.008 -1.715 C21 KG5 36 KG5 C23 C23 C 0 1 Y N N ? ? ? -7.105 -0.223 0.686 C23 KG5 37 KG5 C24 C24 C 0 1 Y N N ? ? ? -8.353 0.371 0.676 C24 KG5 38 KG5 C25 C25 C 0 1 Y N N ? ? ? -8.926 0.773 -0.524 C25 KG5 39 KG5 C19 C19 C 0 1 Y N N ? ? ? -6.417 -0.402 -0.515 C19 KG5 40 KG5 C16 C266 C 0 1 Y N N ? ? ? -5.073 -1.029 -0.513 C16 KG5 41 KG5 O6 O6 O 0 1 N N N ? ? ? -10.163 1.348 -0.520 O6 KG5 42 KG5 O7 O7 O 0 1 N N N ? ? ? -9.035 0.555 1.844 O7 KG5 43 KG5 C26 C26 C 0 1 N N N ? ? ? -10.249 2.644 0.077 C26 KG5 44 KG5 C27 C27 C 0 1 N N N ? ? ? -10.420 2.533 1.584 C27 KG5 45 KG5 C28 C28 C 0 1 N N N ? ? ? -9.207 1.912 2.260 C28 KG5 46 KG5 H4 H4 H 0 1 N N N 50.381 -15.309 -8.597 6.165 -1.583 -0.946 H4 KG5 47 KG5 H6 H6 H 0 1 N N N 50.951 -17.423 -6.229 1.260 -3.013 0.481 H6 KG5 48 KG5 H8 H8 H 0 1 N N N 51.163 -14.787 -5.722 4.407 0.165 -0.859 H8 KG5 49 KG5 H10 H10 H 0 1 N N N 53.634 -17.113 -7.621 1.914 -0.636 0.740 H10 KG5 50 KG5 H11 H11 H 0 1 N N N 49.385 -14.024 -11.041 7.955 -1.301 3.487 H11 KG5 51 KG5 H12 H12 H 0 1 N N N 47.339 -14.909 -10.463 9.318 -1.822 1.595 H12 KG5 52 KG5 H13 H13 H 0 1 N N N 48.720 -15.903 -9.888 7.607 -2.225 1.312 H13 KG5 53 KG5 H14 H14 H 0 1 N N N 47.471 -15.696 -7.959 8.607 -0.931 -0.582 H14 KG5 54 KG5 H15 H15 H 0 1 N N N 44.663 -13.974 -8.891 11.182 0.979 0.974 H15 KG5 55 KG5 H16 H16 H 0 1 N N N 45.892 -14.321 -6.339 9.505 1.262 -1.448 H16 KG5 56 KG5 H17 H17 H 0 1 N N N 44.821 -12.267 -6.021 9.973 3.549 -0.938 H17 KG5 57 KG5 H21 H21 H 0 1 N N N ? ? ? -1.043 -3.367 -1.448 H21 KG5 58 KG5 H24 H24 H 0 1 N N N ? ? ? -1.125 -3.537 0.322 H24 KG5 59 KG5 H25 H25 H 0 1 N N N ? ? ? -2.598 -1.933 -2.632 H25 KG5 60 KG5 H26 H26 H 0 1 N N N ? ? ? -4.828 -0.892 -2.643 H26 KG5 61 KG5 H27 H27 H 0 1 N N N ? ? ? -5.028 -1.312 1.616 H27 KG5 62 KG5 H28 H28 H 0 1 N N N ? ? ? -2.797 -2.350 1.609 H28 KG5 63 KG5 H29 H29 H 0 1 N N N ? ? ? -8.693 0.908 -2.648 H29 KG5 64 KG5 H30 H30 H 0 1 N N N ? ? ? -6.462 -0.131 -2.644 H30 KG5 65 KG5 H31 H31 H 0 1 N N N ? ? ? -6.660 -0.535 1.619 H31 KG5 66 KG5 H32 H32 H 0 1 N N N ? ? ? -9.337 3.200 -0.141 H32 KG5 67 KG5 H33 H33 H 0 1 N N N ? ? ? -11.102 3.176 -0.343 H33 KG5 68 KG5 H34 H34 H 0 1 N N N ? ? ? -10.581 3.530 1.995 H34 KG5 69 KG5 H35 H35 H 0 1 N N N ? ? ? -11.295 1.920 1.796 H35 KG5 70 KG5 H36 H36 H 0 1 N N N ? ? ? -9.345 1.941 3.341 H36 KG5 71 KG5 H37 H37 H 0 1 N N N ? ? ? -8.317 2.483 1.996 H37 KG5 72 # # 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 KG5 O1 C1 SING N N 1 KG5 C1 C2 SING N N 2 KG5 O2 C3 SING N N 3 KG5 C2 C3 SING N N 4 KG5 C2 N1 SING N N 5 KG5 C3 C4 SING N N 6 KG5 C7 N1 SING N N 7 KG5 C7 C8 SING N N 8 KG5 N1 C6 SING N N 9 KG5 C10 C9 SING N N 10 KG5 C10 C11 SING N N 11 KG5 C9 C8 SING N N 12 KG5 O3 C4 SING N N 13 KG5 C4 C5 SING N N 14 KG5 O5 C11 SING N N 15 KG5 C5 C6 SING N N 16 KG5 C5 O4 SING N N 17 KG5 C3 H1 SING N N 18 KG5 C5 H2 SING N N 19 KG5 C7 H3 SING N N 20 KG5 C11 H5 SING N N 21 KG5 C8 H7 SING N N 22 KG5 C10 H9 SING N N 23 KG5 O4 H18 SING N N 24 KG5 C6 H19 SING N N 25 KG5 C6 H20 SING N N 26 KG5 C9 H22 SING N N 27 KG5 C9 H23 SING N N 28 KG5 O5 C12 SING N N 29 KG5 C13 C12 SING N N 30 KG5 C13 C14 SING Y N 31 KG5 C14 C15 DOUB Y N 32 KG5 C15 C16 SING Y N 33 KG5 C16 C17 DOUB Y N 34 KG5 C17 C18 SING Y N 35 KG5 C18 C13 DOUB Y N 36 KG5 C20 C21 SING Y N 37 KG5 C21 C19 DOUB Y N 38 KG5 C19 C23 SING Y N 39 KG5 C23 C24 DOUB Y N 40 KG5 C24 C25 SING Y N 41 KG5 C25 C20 DOUB Y N 42 KG5 C19 C16 SING N N 43 KG5 O7 C24 SING N N 44 KG5 O6 C25 SING N N 45 KG5 C26 C27 SING N N 46 KG5 C27 C28 SING N N 47 KG5 C26 O6 SING N N 48 KG5 O7 C28 SING N N 49 KG5 C7 H4 SING N N 50 KG5 C11 H6 SING N N 51 KG5 C8 H8 SING N N 52 KG5 C10 H10 SING N N 53 KG5 O1 H11 SING N N 54 KG5 C1 H12 SING N N 55 KG5 C1 H13 SING N N 56 KG5 C2 H14 SING N N 57 KG5 O2 H15 SING N N 58 KG5 C4 H16 SING N N 59 KG5 O3 H17 SING N N 60 KG5 C12 H21 SING N N 61 KG5 C12 H24 SING N N 62 KG5 C14 H25 SING N N 63 KG5 C15 H26 SING N N 64 KG5 C17 H27 SING N N 65 KG5 C18 H28 SING N N 66 KG5 C20 H29 SING N N 67 KG5 C21 H30 SING N N 68 KG5 C23 H31 SING N N 69 KG5 C26 H32 SING N N 70 KG5 C26 H33 SING N N 71 KG5 C27 H34 SING N N 72 KG5 C27 H35 SING N N 73 KG5 C28 H36 SING N N 74 KG5 C28 H37 SING N N 75 # # 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 KG5 InChI InChI 1.03 "InChI=1S/C27H37NO7/c29-17-22-26(31)27(32)23(30)16-28(22)11-2-1-3-12-33-18-19-5-7-20(8-6-19)21-9-10-24-25(15-21)35-14-4-13-34-24/h5-10,15,22-23,26-27,29-32H,1-4,11-14,16-18H2/t22-,23+,26-,27-/m1/s1" KG5 InChIKey InChI 1.03 FGUXCOMLHUOVQN-QGNCETNGSA-N KG5 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3" KG5 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCOCc2ccc(cc2)c3ccc4OCCCOc4c3" KG5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1COCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)c3ccc4c(c3)OCCCO4" KG5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1COCCCCCN2CC(C(C(C2CO)O)O)O)c3ccc4c(c3)OCCCO4" # _pdbx_chem_comp_identifier.comp_id KG5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R},3~{R},4~{R},5~{S})-1-[5-[[4-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)phenyl]methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KG5 "Create component" 2019-05-21 PDBE KG5 "Initial release" 2020-07-08 RCSB ##