data_1KT # _chem_comp.id 1KT _chem_comp.name "1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-12 _chem_comp.pdbx_modified_date 2013-08-23 _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 524.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1KT _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 4JFI _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 1KT O3 O3 O 0 1 N N N 33.084 13.047 -16.990 -1.036 -3.941 0.303 O3 1KT 1 1KT C11 C11 C 0 1 N N N 32.010 12.571 -17.259 -1.136 -2.758 0.551 C11 1KT 2 1KT C12 C12 C 0 1 N N S 30.854 13.166 -16.703 0.113 -1.924 0.708 C12 1KT 3 1KT N10 N10 N 0 1 N N N 31.883 11.438 -17.997 -2.352 -2.209 0.677 N10 1KT 4 1KT C9 C9 C 0 1 N N N 32.993 10.904 -18.787 -3.535 -3.024 0.325 C9 1KT 5 1KT C8 C8 C 0 1 N N N 32.674 11.593 -20.193 -4.206 -2.369 -0.881 C8 1KT 6 1KT C7 C7 C 0 1 Y N N 31.354 11.064 -20.697 -4.355 -0.884 -0.682 C7 1KT 7 1KT C6 C6 C 0 1 Y N N 31.102 10.914 -22.041 -5.286 -0.217 -1.467 C6 1KT 8 1KT C5 C5 C 0 1 Y N N 29.890 10.382 -22.472 -5.465 1.150 -1.341 C5 1KT 9 1KT O2 O2 O 0 1 N N N 29.608 10.239 -23.822 -6.380 1.791 -2.114 O2 1KT 10 1KT C27 C27 C 0 1 N N N 30.578 10.857 -24.673 -6.512 3.202 -1.929 C27 1KT 11 1KT C4 C4 C 0 1 Y N N 28.959 9.865 -21.587 -4.709 1.863 -0.423 C4 1KT 12 1KT C3 C3 C 0 1 Y N N 29.228 9.971 -20.234 -3.784 1.199 0.363 C3 1KT 13 1KT O1 O1 O 0 1 N N N 28.451 9.433 -19.287 -3.041 1.893 1.264 O1 1KT 14 1KT C26 C26 C 0 1 N N N 27.211 8.715 -19.697 -3.268 3.302 1.344 C26 1KT 15 1KT C2 C2 C 0 1 Y N N 30.409 10.607 -19.759 -3.610 -0.177 0.237 C2 1KT 16 1KT C1 C1 C 0 1 N N R 30.630 10.729 -18.268 -2.608 -0.854 1.133 C1 1KT 17 1KT C16 C16 C 0 1 N N R 29.454 11.393 -17.504 -1.362 -0.003 1.301 C16 1KT 18 1KT C15 C15 C 0 1 N N N 29.247 10.867 -16.104 -0.887 -0.075 2.758 C15 1KT 19 1KT C14 C14 C 0 1 N N N 30.362 11.250 -15.188 -0.529 -1.524 3.096 C14 1KT 20 1KT C13 C13 C 0 1 N N N 30.683 12.736 -15.269 0.592 -2.010 2.161 C13 1KT 21 1KT N17 N17 N 0 1 N N N 29.657 12.858 -17.474 -0.284 -0.524 0.440 N17 1KT 22 1KT C18 C18 C 0 1 N N N 28.837 13.764 -18.064 0.301 0.223 -0.517 C18 1KT 23 1KT O4 O4 O 0 1 N N N 29.116 15.010 -18.020 -0.118 1.336 -0.759 O4 1KT 24 1KT C19 C19 C 0 1 N N N 27.586 13.288 -18.742 1.463 -0.319 -1.281 C19 1KT 25 1KT O5 O5 O 0 1 N N N 26.645 13.026 -18.023 1.276 -1.017 -2.257 O5 1KT 26 1KT C20 C20 C 0 1 Y N N 27.569 13.199 -20.202 2.834 -0.008 -0.851 C20 1KT 27 1KT C21 C21 C 0 1 Y N N 28.688 13.684 -20.928 3.924 -0.428 -1.625 C21 1KT 28 1KT C25 C25 C 0 1 Y N N 26.438 12.632 -20.826 3.054 0.713 0.329 C25 1KT 29 1KT C24 C24 C 0 1 Y N N 26.397 12.590 -22.224 4.342 1.003 0.730 C24 1KT 30 1KT O8 O8 O 0 1 N N N 25.304 12.079 -22.896 4.556 1.704 1.876 O8 1KT 31 1KT C30 C30 C 0 1 N N N 24.143 11.672 -22.180 3.402 2.107 2.615 C30 1KT 32 1KT C23 C23 C 0 1 Y N N 27.483 13.084 -22.965 5.425 0.579 -0.039 C23 1KT 33 1KT O7 O7 O 0 1 N N N 27.477 13.068 -24.369 6.692 0.865 0.358 O7 1KT 34 1KT C29 C29 C 0 1 N N N 26.969 11.906 -25.051 7.254 2.095 -0.105 C29 1KT 35 1KT C22 C22 C 0 1 Y N N 28.604 13.596 -22.334 5.210 -0.134 -1.218 C22 1KT 36 1KT O6 O6 O 0 1 N N N 29.599 13.973 -23.160 6.270 -0.546 -1.965 O6 1KT 37 1KT C28 C28 C 0 1 N N N 30.746 14.513 -22.555 5.977 -1.272 -3.161 C28 1KT 38 1KT H1 H1 H 0 1 N N N 30.987 14.258 -16.705 0.892 -2.257 0.022 H1 1KT 39 1KT H2 H2 H 0 1 N N N 32.960 9.806 -18.851 -3.223 -4.037 0.070 H2 1KT 40 1KT H3 H3 H 0 1 N N N 33.969 11.219 -18.388 -4.228 -3.052 1.166 H3 1KT 41 1KT H4 H4 H 0 1 N N N 33.470 11.352 -20.913 -3.601 -2.552 -1.769 H4 1KT 42 1KT H5 H5 H 0 1 N N N 32.612 12.684 -20.066 -5.192 -2.811 -1.024 H5 1KT 43 1KT H6 H6 H 0 1 N N N 31.847 11.210 -22.764 -5.875 -0.770 -2.184 H6 1KT 44 1KT H7 H7 H 0 1 N N N 30.293 10.706 -25.725 -6.803 3.408 -0.899 H7 1KT 45 1KT H8 H8 H 0 1 N N N 30.622 11.935 -24.457 -5.558 3.687 -2.141 H8 1KT 46 1KT H9 H9 H 0 1 N N N 31.565 10.406 -24.492 -7.274 3.588 -2.606 H9 1KT 47 1KT H10 H10 H 0 1 N N N 28.053 9.395 -21.941 -4.842 2.930 -0.322 H10 1KT 48 1KT H11 H11 H 0 1 N N N 26.693 8.337 -18.803 -2.612 3.733 2.100 H11 1KT 49 1KT H12 H12 H 0 1 N N N 26.549 9.407 -20.239 -3.059 3.759 0.377 H12 1KT 50 1KT H13 H13 H 0 1 N N N 27.475 7.871 -20.352 -4.307 3.487 1.617 H13 1KT 51 1KT H14 H14 H 0 1 N N N 30.730 9.708 -17.870 -3.067 -0.930 2.119 H14 1KT 52 1KT H15 H15 H 0 1 N N N 28.538 11.188 -18.077 -1.582 1.028 1.026 H15 1KT 53 1KT H16 H16 H 0 1 N N N 28.306 11.276 -15.707 -0.008 0.557 2.886 H16 1KT 54 1KT H17 H17 H 0 1 N N N 29.182 9.770 -16.144 -1.684 0.267 3.418 H17 1KT 55 1KT H18 H18 H 0 1 N N N 30.073 11.005 -14.155 -0.191 -1.582 4.131 H18 1KT 56 1KT H19 H19 H 0 1 N N N 31.260 10.677 -15.463 -1.409 -2.155 2.967 H19 1KT 57 1KT H20 H20 H 0 1 N N N 31.615 12.935 -14.719 0.841 -3.043 2.401 H20 1KT 58 1KT H21 H21 H 0 1 N N N 29.860 13.308 -14.816 1.475 -1.384 2.291 H21 1KT 59 1KT H22 H22 H 0 1 N N N 29.554 14.097 -20.433 3.759 -0.981 -2.538 H22 1KT 60 1KT H23 H23 H 0 1 N N N 25.622 12.239 -20.238 2.215 1.042 0.926 H23 1KT 61 1KT H24 H24 H 0 1 N N N 23.389 11.296 -22.887 2.834 1.225 2.912 H24 1KT 62 1KT H25 H25 H 0 1 N N N 24.410 10.875 -21.471 3.713 2.655 3.504 H25 1KT 63 1KT H26 H26 H 0 1 N N N 23.733 12.531 -21.628 2.777 2.747 1.992 H26 1KT 64 1KT H27 H27 H 0 1 N N N 27.037 12.059 -26.138 6.643 2.928 0.242 H27 1KT 65 1KT H28 H28 H 0 1 N N N 27.564 11.025 -24.767 8.267 2.200 0.284 H28 1KT 66 1KT H29 H29 H 0 1 N N N 25.918 11.745 -24.768 7.282 2.094 -1.195 H29 1KT 67 1KT H30 H30 H 0 1 N N N 31.479 14.780 -23.330 6.908 -1.540 -3.660 H30 1KT 68 1KT H31 H31 H 0 1 N N N 30.471 15.413 -21.986 5.425 -2.178 -2.910 H31 1KT 69 1KT H32 H32 H 0 1 N N N 31.186 13.769 -21.875 5.374 -0.651 -3.824 H32 1KT 70 # 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 1KT C29 O7 SING N N 1 1KT C27 O2 SING N N 2 1KT O7 C23 SING N N 3 1KT O2 C5 SING N N 4 1KT O6 C28 SING N N 5 1KT O6 C22 SING N N 6 1KT C23 C22 DOUB Y N 7 1KT C23 C24 SING Y N 8 1KT O8 C24 SING N N 9 1KT O8 C30 SING N N 10 1KT C5 C6 DOUB Y N 11 1KT C5 C4 SING Y N 12 1KT C22 C21 SING Y N 13 1KT C24 C25 DOUB Y N 14 1KT C6 C7 SING Y N 15 1KT C4 C3 DOUB Y N 16 1KT C21 C20 DOUB Y N 17 1KT C25 C20 SING Y N 18 1KT C7 C8 SING N N 19 1KT C7 C2 DOUB Y N 20 1KT C3 C2 SING Y N 21 1KT C3 O1 SING N N 22 1KT C20 C19 SING N N 23 1KT C8 C9 SING N N 24 1KT C2 C1 SING N N 25 1KT C26 O1 SING N N 26 1KT C9 N10 SING N N 27 1KT C19 C18 SING N N 28 1KT C19 O5 DOUB N N 29 1KT C1 N10 SING N N 30 1KT C1 C16 SING N N 31 1KT C18 O4 DOUB N N 32 1KT C18 N17 SING N N 33 1KT N10 C11 SING N N 34 1KT C16 N17 SING N N 35 1KT C16 C15 SING N N 36 1KT N17 C12 SING N N 37 1KT C11 O3 DOUB N N 38 1KT C11 C12 SING N N 39 1KT C12 C13 SING N N 40 1KT C15 C14 SING N N 41 1KT C13 C14 SING N N 42 1KT C12 H1 SING N N 43 1KT C9 H2 SING N N 44 1KT C9 H3 SING N N 45 1KT C8 H4 SING N N 46 1KT C8 H5 SING N N 47 1KT C6 H6 SING N N 48 1KT C27 H7 SING N N 49 1KT C27 H8 SING N N 50 1KT C27 H9 SING N N 51 1KT C4 H10 SING N N 52 1KT C26 H11 SING N N 53 1KT C26 H12 SING N N 54 1KT C26 H13 SING N N 55 1KT C1 H14 SING N N 56 1KT C16 H15 SING N N 57 1KT C15 H16 SING N N 58 1KT C15 H17 SING N N 59 1KT C14 H18 SING N N 60 1KT C14 H19 SING N N 61 1KT C13 H20 SING N N 62 1KT C13 H21 SING N N 63 1KT C21 H22 SING N N 64 1KT C25 H23 SING N N 65 1KT C30 H24 SING N N 66 1KT C30 H25 SING N N 67 1KT C30 H26 SING N N 68 1KT C29 H27 SING N N 69 1KT C29 H28 SING N N 70 1KT C29 H29 SING N N 71 1KT C28 H30 SING N N 72 1KT C28 H31 SING N N 73 1KT C28 H32 SING N N 74 # 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 1KT SMILES ACDLabs 12.01 "O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4" 1KT InChI InChI 1.03 "InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1" 1KT InChIKey InChI 1.03 ODLXCGSAEOWAKV-IMWIBFENSA-N 1KT SMILES_CANONICAL CACTVS 3.370 "COc1cc2CCN3[C@@H]([C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1" 1KT SMILES CACTVS 3.370 "COc1cc2CCN3[CH]([CH]4CCC[CH](N4C(=O)C(=O)c5cc(OC)c(OC)c(OC)c5)C3=O)c2c(OC)c1" 1KT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc2c(c(c1)OC)[C@@H]3[C@H]4CCC[C@H](N4C(=O)C(=O)c5cc(c(c(c5)OC)OC)OC)C(=O)N3CC2" 1KT SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc2c(c(c1)OC)C3C4CCCC(N4C(=O)C(=O)c5cc(c(c(c5)OC)OC)OC)C(=O)N3CC2" # 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 1KT "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1KT "Create component" 2013-03-12 RCSB 1KT "Initial release" 2013-08-28 RCSB #