data_KS7 # _chem_comp.id KS7 _chem_comp.name "4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-02-08 _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 464.560 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KS7 _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 6NM4 _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 KS7 C4 C1 C 0 1 N N N 0.686 -30.259 18.844 9.451 0.883 -1.311 C4 KS7 1 KS7 C5 C2 C 0 1 Y N N 0.210 -31.903 22.035 5.822 0.909 -0.818 C5 KS7 2 KS7 C6 C3 C 0 1 Y N N 0.474 -31.805 23.401 4.859 0.086 -0.240 C6 KS7 3 KS7 N1 N1 N 0 1 N N N -1.479 -35.829 25.065 0.028 0.203 0.353 N1 KS7 4 KS7 C7 C4 C 0 1 Y N N 0.013 -32.874 24.326 3.430 0.485 -0.261 C7 KS7 5 KS7 C8 C5 C 0 1 Y N N -0.848 -34.667 24.976 1.322 0.512 0.009 C8 KS7 6 KS7 N2 N2 N 0 1 N N N -5.980 -34.594 22.747 -5.020 0.269 -0.639 N2 KS7 7 KS7 C9 C6 C 0 1 N N N -2.220 -36.288 23.891 -0.900 1.256 -0.084 C9 KS7 8 KS7 C10 C7 C 0 1 N N N -3.763 -36.084 24.087 -2.333 0.839 0.248 C10 KS7 9 KS7 C11 C8 C 0 1 N N N -4.083 -34.607 24.366 -3.300 1.949 -0.171 C11 KS7 10 KS7 C12 C9 C 0 1 N N N -5.490 -34.120 24.048 -4.736 1.500 0.109 C12 KS7 11 KS7 N3 N3 N 0 1 Y N N -9.743 -33.103 21.566 -8.985 -0.811 -0.261 N3 KS7 12 KS7 C13 C10 C 0 1 Y N N -7.238 -34.096 22.347 -6.357 -0.095 -0.512 C13 KS7 13 KS7 C14 C11 C 0 1 Y N N -7.889 -33.095 23.077 -6.851 -1.237 -1.142 C14 KS7 14 KS7 C15 C12 C 0 1 Y N N -9.130 -32.624 22.669 -8.182 -1.563 -0.990 C15 KS7 15 KS7 N4 N4 N 0 1 N N N -4.123 -37.065 25.184 -2.452 0.604 1.693 N4 KS7 16 KS7 C21 C13 C 0 1 N N N -5.373 -36.876 25.934 -2.234 1.844 2.448 C21 KS7 17 KS7 C20 C14 C 0 1 N N N -4.392 -36.486 22.745 -2.681 -0.445 -0.509 C20 KS7 18 KS7 C19 C15 C 0 1 N N N -5.842 -36.048 22.626 -4.135 -0.825 -0.219 C19 KS7 19 KS7 C18 C16 C 0 1 Y N N -7.885 -34.579 21.210 -7.239 0.673 0.249 C18 KS7 20 KS7 C17 C17 C 0 1 Y N N -9.117 -34.058 20.867 -8.556 0.278 0.351 C17 KS7 21 KS7 C16 C18 C 0 1 N N N -9.849 -31.559 23.439 -8.728 -2.795 -1.666 C16 KS7 22 KS7 C22 C19 C 0 1 N N N -3.008 -37.486 26.056 -1.525 -0.449 2.130 C22 KS7 23 KS7 C23 C20 C 0 1 N N N -2.035 -36.334 26.325 -0.090 -0.031 1.799 C23 KS7 24 KS7 O2 O1 O 0 1 Y N N -0.280 -34.106 26.056 1.735 1.610 -0.641 O2 KS7 25 KS7 N N5 N 0 1 Y N N 0.297 -32.884 25.600 2.938 1.577 -0.787 N KS7 26 KS7 N5 N6 N 0 1 Y N N -0.705 -33.957 23.891 2.396 -0.214 0.254 N5 KS7 27 KS7 C3 C21 C 0 1 Y N N 0.718 -30.948 21.163 7.155 0.531 -0.801 C3 KS7 28 KS7 O1 O2 O 0 1 N N N 0.307 -31.180 19.870 8.096 1.334 -1.365 O1 KS7 29 KS7 C2 C22 C 0 1 Y N N 1.496 -29.897 21.631 7.531 -0.666 -0.209 C2 KS7 30 KS7 C24 C23 C 0 1 Y N N 1.225 -30.736 23.885 5.240 -1.113 0.359 C24 KS7 31 KS7 C1 C24 C 0 1 Y N N 1.726 -29.794 22.998 6.574 -1.488 0.368 C1 KS7 32 KS7 O O3 O 0 1 N N N 2.394 -28.798 23.660 6.946 -2.660 0.947 O KS7 33 KS7 C C25 C 0 1 N N N 2.927 -27.712 22.902 8.338 -2.981 0.925 C KS7 34 KS7 H1 H1 H 0 1 N N N 0.276 -30.594 17.880 9.753 0.764 -0.271 H1 KS7 35 KS7 H2 H2 H 0 1 N N N 0.291 -29.261 19.083 9.536 -0.074 -1.826 H2 KS7 36 KS7 H3 H3 H 0 1 N N N 1.783 -30.213 18.780 10.097 1.615 -1.796 H3 KS7 37 KS7 H4 H4 H 0 1 N N N -0.388 -32.719 21.656 5.530 1.839 -1.283 H4 KS7 38 KS7 H5 H5 H 0 1 N N N -2.016 -37.357 23.732 -0.663 2.187 0.431 H5 KS7 39 KS7 H6 H6 H 0 1 N N N -1.890 -35.716 23.011 -0.803 1.401 -1.160 H6 KS7 40 KS7 H7 H7 H 0 1 N N N -3.383 -34.000 23.773 -3.084 2.853 0.398 H7 KS7 41 KS7 H8 H8 H 0 1 N N N -3.907 -34.428 25.437 -3.182 2.152 -1.235 H8 KS7 42 KS7 H9 H9 H 0 1 N N N -5.487 -33.020 24.042 -5.429 2.282 -0.203 H9 KS7 43 KS7 H10 H10 H 0 1 N N N -6.172 -34.481 24.832 -4.857 1.313 1.176 H10 KS7 44 KS7 H11 H11 H 0 1 N N N -7.424 -32.687 23.962 -6.200 -1.857 -1.740 H11 KS7 45 KS7 H13 H13 H 0 1 N N N -5.474 -37.673 26.686 -2.976 2.585 2.153 H13 KS7 46 KS7 H14 H14 H 0 1 N N N -5.354 -35.898 26.437 -2.328 1.642 3.515 H14 KS7 47 KS7 H15 H15 H 0 1 N N N -6.226 -36.916 25.241 -1.235 2.227 2.238 H15 KS7 48 KS7 H16 H16 H 0 1 N N N -4.345 -37.581 22.648 -2.553 -0.283 -1.579 H16 KS7 49 KS7 H17 H17 H 0 1 N N N -3.815 -36.021 21.932 -2.022 -1.250 -0.182 H17 KS7 50 KS7 H18 H18 H 0 1 N N N -6.230 -36.363 21.646 -4.258 -1.002 0.849 H18 KS7 51 KS7 H19 H19 H 0 1 N N N -6.427 -36.529 23.424 -4.390 -1.730 -0.769 H19 KS7 52 KS7 H20 H20 H 0 1 N N N -7.429 -35.350 20.606 -6.894 1.564 0.752 H20 KS7 53 KS7 H21 H21 H 0 1 N N N -9.604 -34.443 19.983 -9.245 0.866 0.938 H21 KS7 54 KS7 H22 H22 H 0 1 N N N -10.808 -31.335 22.948 -9.091 -2.534 -2.660 H22 KS7 55 KS7 H23 H23 H 0 1 N N N -10.035 -31.911 24.464 -7.939 -3.542 -1.752 H23 KS7 56 KS7 H24 H24 H 0 1 N N N -9.232 -30.649 23.470 -9.549 -3.200 -1.074 H24 KS7 57 KS7 H25 H25 H 0 1 N N N -3.418 -37.838 27.014 -1.622 -0.596 3.206 H25 KS7 58 KS7 H26 H26 H 0 1 N N N -2.463 -38.307 25.567 -1.761 -1.380 1.613 H26 KS7 59 KS7 H27 H27 H 0 1 N N N -1.215 -36.694 26.964 0.597 -0.823 2.096 H27 KS7 60 KS7 H28 H28 H 0 1 N N N -2.569 -35.520 26.837 0.155 0.885 2.337 H28 KS7 61 KS7 H29 H29 H 0 1 N N N 1.914 -29.174 20.946 8.571 -0.958 -0.197 H29 KS7 62 KS7 H30 H30 H 0 1 N N N 1.416 -30.641 24.944 4.496 -1.753 0.808 H30 KS7 63 KS7 H31 H31 H 0 1 N N N 3.429 -27.004 23.578 8.680 -3.043 -0.108 H31 KS7 64 KS7 H32 H32 H 0 1 N N N 3.652 -28.097 22.170 8.898 -2.206 1.448 H32 KS7 65 KS7 H33 H33 H 0 1 N N N 2.110 -27.198 22.374 8.497 -3.940 1.419 H33 KS7 66 # 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 KS7 C4 O1 SING N N 1 KS7 O1 C3 SING N N 2 KS7 C17 C18 DOUB Y N 3 KS7 C17 N3 SING Y N 4 KS7 C3 C2 DOUB Y N 5 KS7 C3 C5 SING Y N 6 KS7 C18 C13 SING Y N 7 KS7 N3 C15 DOUB Y N 8 KS7 C2 C1 SING Y N 9 KS7 C5 C6 DOUB Y N 10 KS7 C13 N2 SING N N 11 KS7 C13 C14 DOUB Y N 12 KS7 C19 C20 SING N N 13 KS7 C19 N2 SING N N 14 KS7 C15 C14 SING Y N 15 KS7 C15 C16 SING N N 16 KS7 C20 C10 SING N N 17 KS7 N2 C12 SING N N 18 KS7 C O SING N N 19 KS7 C1 O SING N N 20 KS7 C1 C24 DOUB Y N 21 KS7 C6 C24 SING Y N 22 KS7 C6 C7 SING N N 23 KS7 C9 C10 SING N N 24 KS7 C9 N1 SING N N 25 KS7 N5 C7 SING Y N 26 KS7 N5 C8 DOUB Y N 27 KS7 C12 C11 SING N N 28 KS7 C10 C11 SING N N 29 KS7 C10 N4 SING N N 30 KS7 C7 N DOUB Y N 31 KS7 C8 N1 SING N N 32 KS7 C8 O2 SING Y N 33 KS7 N1 C23 SING N N 34 KS7 N4 C21 SING N N 35 KS7 N4 C22 SING N N 36 KS7 N O2 SING Y N 37 KS7 C22 C23 SING N N 38 KS7 C4 H1 SING N N 39 KS7 C4 H2 SING N N 40 KS7 C4 H3 SING N N 41 KS7 C5 H4 SING N N 42 KS7 C9 H5 SING N N 43 KS7 C9 H6 SING N N 44 KS7 C11 H7 SING N N 45 KS7 C11 H8 SING N N 46 KS7 C12 H9 SING N N 47 KS7 C12 H10 SING N N 48 KS7 C14 H11 SING N N 49 KS7 C21 H13 SING N N 50 KS7 C21 H14 SING N N 51 KS7 C21 H15 SING N N 52 KS7 C20 H16 SING N N 53 KS7 C20 H17 SING N N 54 KS7 C19 H18 SING N N 55 KS7 C19 H19 SING N N 56 KS7 C18 H20 SING N N 57 KS7 C17 H21 SING N N 58 KS7 C16 H22 SING N N 59 KS7 C16 H23 SING N N 60 KS7 C16 H24 SING N N 61 KS7 C22 H25 SING N N 62 KS7 C22 H26 SING N N 63 KS7 C23 H27 SING N N 64 KS7 C23 H28 SING N N 65 KS7 C2 H29 SING N N 66 KS7 C24 H30 SING N N 67 KS7 C H31 SING N N 68 KS7 C H32 SING N N 69 KS7 C H33 SING N N 70 # 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 KS7 SMILES ACDLabs 12.01 "COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3cc(ncc3)C)CC4)C)n5" KS7 InChI InChI 1.03 "InChI=1S/C25H32N6O3/c1-18-13-20(5-8-26-18)30-9-6-25(7-10-30)17-31(12-11-29(25)2)24-27-23(28-34-24)19-14-21(32-3)16-22(15-19)33-4/h5,8,13-16H,6-7,9-12,17H2,1-4H3" KS7 InChIKey InChI 1.03 NZYTZRHHBAJPKN-UHFFFAOYSA-N KS7 SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3" KS7 SMILES CACTVS 3.385 "COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3" KS7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC" KS7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC" # 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 KS7 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane" KS7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3,5-dimethoxyphenyl)-5-[1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KS7 "Create component" 2019-01-11 RCSB KS7 "Initial release" 2019-02-13 RCSB #