data_DJQ # _chem_comp.id DJQ _chem_comp.name "3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2018-11-23 _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 497.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJQ _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 6FIN _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 DJQ C4 C1 C 0 1 Y N N 0.039 -8.858 13.491 6.296 -0.900 0.240 C4 DJQ 1 DJQ C7 C2 C 0 1 Y N N -2.000 -8.388 13.907 4.383 -1.000 1.139 C7 DJQ 2 DJQ C13 C3 C 0 1 N N N -3.930 -4.477 17.188 0.295 0.167 -1.882 C13 DJQ 3 DJQ C17 C4 C 0 1 N N N -6.204 -5.294 16.276 -0.872 0.763 0.258 C17 DJQ 4 DJQ C20 C5 C 0 1 Y N N -5.952 0.279 18.310 -5.405 -0.591 -1.627 C20 DJQ 5 DJQ C21 C6 C 0 1 Y N N -5.383 1.153 19.199 -6.559 -0.518 -0.908 C21 DJQ 6 DJQ C22 C7 C 0 1 Y N N -4.625 0.596 20.230 -6.579 -0.919 0.429 C22 DJQ 7 DJQ C24 C8 C 0 1 Y N N -5.044 -1.680 19.461 -4.220 -1.472 0.290 C24 DJQ 8 DJQ C1 C9 C 0 1 N N N 1.833 -8.747 11.720 8.857 -1.321 0.194 C1 DJQ 9 DJQ C2 C10 C 0 1 N N N 1.219 -9.459 12.911 7.666 -0.438 -0.183 C2 DJQ 10 DJQ C3 C11 C 0 1 N N N 2.508 -8.668 13.068 8.386 -1.254 -1.260 C3 DJQ 11 DJQ N5 N1 N 0 1 Y N N 0.054 -7.819 14.355 5.720 -2.013 -0.102 N5 DJQ 12 DJQ O6 O1 O 0 1 Y N N -1.210 -7.529 14.609 4.620 -2.090 0.404 O6 DJQ 13 DJQ N8 N2 N 0 1 Y N N -1.291 -9.250 13.189 5.446 -0.238 1.046 N8 DJQ 14 DJQ C9 C12 C 0 1 N N N -3.477 -8.241 14.014 3.134 -0.704 1.929 C9 DJQ 15 DJQ N10 N3 N 0 1 N N N -3.949 -7.417 15.116 2.179 0.015 1.082 N10 DJQ 16 DJQ C11 C13 C 0 1 N N N -4.074 -6.002 15.156 1.238 -0.562 0.306 C11 DJQ 17 DJQ C12 C14 C 0 1 N N N -4.698 -5.618 16.503 0.479 0.527 -0.411 C12 DJQ 18 DJQ C14 C15 C 0 1 N N N -4.308 -3.080 16.678 -0.539 -1.115 -1.992 C14 DJQ 19 DJQ N15 N4 N 0 1 N N N -5.768 -2.901 16.626 -1.789 -0.931 -1.242 N15 DJQ 20 DJQ C16 C16 C 0 1 N N N -6.451 -3.858 15.746 -1.715 -0.515 0.166 C16 DJQ 21 DJQ C18 C17 C 0 1 N N N -6.480 -1.957 17.386 -2.981 -1.139 -1.834 C18 DJQ 22 DJQ C19 C18 C 0 1 Y N N -5.790 -1.120 18.426 -4.223 -1.067 -1.039 C19 DJQ 23 DJQ C23 C19 C 0 1 Y N N -4.446 -0.807 20.365 -5.399 -1.400 1.033 C23 DJQ 24 DJQ C25 C20 C 0 1 Y N N -3.574 -0.964 21.479 -5.750 -1.731 2.411 C25 DJQ 25 DJQ N26 N5 N 0 1 Y N N -3.251 0.234 21.984 -7.014 -1.461 2.574 N26 DJQ 26 DJQ N27 N6 N 0 1 Y N N -3.882 1.177 21.242 -7.556 -0.963 1.385 N27 DJQ 27 DJQ O28 O2 O 0 1 N N N -7.695 -1.787 17.154 -3.034 -1.386 -3.023 O28 DJQ 28 DJQ N29 N7 N 0 1 N N N -4.488 -6.865 17.308 1.323 1.734 -0.287 N29 DJQ 29 DJQ C30 C21 C 0 1 N N N -4.336 -8.045 16.405 2.099 1.475 0.948 C30 DJQ 30 DJQ C31 C22 C 0 1 Y N N -4.937 -7.042 18.701 0.538 2.882 -0.154 C31 DJQ 31 DJQ C32 C23 C 0 1 Y N N -5.617 -6.078 19.470 0.692 3.706 0.954 C32 DJQ 32 DJQ C33 C24 C 0 1 Y N N -5.945 -6.336 20.796 -0.085 4.840 1.083 C33 DJQ 33 DJQ C34 C25 C 0 1 Y N N -5.588 -7.557 21.358 -1.016 5.156 0.111 C34 DJQ 34 DJQ C35 C26 C 0 1 Y N N -4.924 -8.521 20.610 -1.172 4.338 -0.994 C35 DJQ 35 DJQ C36 C27 C 0 1 Y N N -4.595 -8.273 19.270 -0.394 3.206 -1.132 C36 DJQ 36 DJQ O37 O3 O 0 1 N N N -3.727 -5.253 14.254 1.037 -1.754 0.202 O37 DJQ 37 DJQ H1 H1 H 0 1 N N N -4.137 -4.519 18.268 -0.220 0.980 -2.394 H1 DJQ 38 DJQ H2 H2 H 0 1 N N N -2.855 -4.630 17.014 1.270 0.007 -2.342 H2 DJQ 39 DJQ H3 H3 H 0 1 N N N -6.734 -5.408 17.233 -0.718 1.022 1.306 H3 DJQ 40 DJQ H4 H4 H 0 1 N N N -6.609 -6.010 15.545 -1.390 1.578 -0.246 H4 DJQ 41 DJQ H5 H5 H 0 1 N N N -6.543 0.672 17.495 -5.400 -0.282 -2.662 H5 DJQ 42 DJQ H6 H6 H 0 1 N N N -5.515 2.221 19.106 -7.461 -0.150 -1.373 H6 DJQ 43 DJQ H7 H7 H 0 1 N N N -4.934 -2.750 19.558 -3.312 -1.840 0.745 H7 DJQ 44 DJQ H8 H8 H 0 1 N N N 2.293 -9.330 10.909 9.794 -0.823 0.443 H8 DJQ 45 DJQ H9 H9 H 0 1 N N N 1.342 -7.857 11.299 8.649 -2.237 0.749 H9 DJQ 46 DJQ H10 H10 H 0 1 N N N 1.307 -10.555 12.931 7.820 0.641 -0.183 H10 DJQ 47 DJQ H11 H11 H 0 1 N N N 3.459 -9.194 13.238 9.012 -0.711 -1.967 H11 DJQ 48 DJQ H12 H12 H 0 1 N N N 2.507 -7.722 13.628 7.868 -2.124 -1.661 H12 DJQ 49 DJQ H13 H13 H 0 1 N N N -3.841 -7.794 13.077 2.687 -1.640 2.266 H13 DJQ 50 DJQ H14 H14 H 0 1 N N N -3.909 -9.245 14.133 3.387 -0.090 2.793 H14 DJQ 51 DJQ H15 H15 H 0 1 N N N -3.895 -2.945 15.667 -0.767 -1.314 -3.039 H15 DJQ 52 DJQ H16 H16 H 0 1 N N N -3.879 -2.325 17.353 0.021 -1.952 -1.574 H16 DJQ 53 DJQ H17 H17 H 0 1 N N N -6.054 -3.768 14.724 -1.250 -1.304 0.756 H17 DJQ 54 DJQ H18 H18 H 0 1 N N N -7.531 -3.648 15.739 -2.719 -0.318 0.542 H18 DJQ 55 DJQ H19 H19 H 0 1 N N N -3.224 -1.911 21.862 -5.082 -2.127 3.161 H19 DJQ 56 DJQ H21 H21 H 0 1 N N N -5.283 -8.597 16.310 1.586 1.903 1.809 H21 DJQ 57 DJQ H22 H22 H 0 1 N N N -3.550 -8.724 16.768 3.099 1.899 0.858 H22 DJQ 58 DJQ H23 H23 H 0 1 N N N -5.886 -5.131 19.026 1.418 3.459 1.714 H23 DJQ 59 DJQ H24 H24 H 0 1 N N N -6.471 -5.597 21.383 0.034 5.481 1.944 H24 DJQ 60 DJQ H25 H25 H 0 1 N N N -5.831 -7.759 22.391 -1.623 6.043 0.214 H25 DJQ 61 DJQ H26 H26 H 0 1 N N N -4.660 -9.465 21.063 -1.900 4.588 -1.751 H26 DJQ 62 DJQ H27 H27 H 0 1 N N N -4.084 -9.023 18.685 -0.513 2.570 -1.996 H27 DJQ 63 DJQ H20 H20 H 0 1 N N N -3.819 2.162 21.405 -8.479 -0.692 1.259 H20 DJQ 64 # 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 DJQ C1 C2 SING N N 1 DJQ C1 C3 SING N N 2 DJQ C2 C3 SING N N 3 DJQ C2 C4 SING N N 4 DJQ N8 C4 SING Y N 5 DJQ N8 C7 DOUB Y N 6 DJQ C4 N5 DOUB Y N 7 DJQ C7 C9 SING N N 8 DJQ C7 O6 SING Y N 9 DJQ C9 N10 SING N N 10 DJQ O37 C11 DOUB N N 11 DJQ N5 O6 SING Y N 12 DJQ N10 C11 SING N N 13 DJQ N10 C30 SING N N 14 DJQ C11 C12 SING N N 15 DJQ C16 C17 SING N N 16 DJQ C16 N15 SING N N 17 DJQ C17 C12 SING N N 18 DJQ C30 N29 SING N N 19 DJQ C12 C13 SING N N 20 DJQ C12 N29 SING N N 21 DJQ N15 C14 SING N N 22 DJQ N15 C18 SING N N 23 DJQ C14 C13 SING N N 24 DJQ O28 C18 DOUB N N 25 DJQ N29 C31 SING N N 26 DJQ C18 C19 SING N N 27 DJQ C20 C19 SING Y N 28 DJQ C20 C21 DOUB Y N 29 DJQ C19 C24 DOUB Y N 30 DJQ C31 C36 DOUB Y N 31 DJQ C31 C32 SING Y N 32 DJQ C21 C22 SING Y N 33 DJQ C36 C35 SING Y N 34 DJQ C24 C23 SING Y N 35 DJQ C32 C33 DOUB Y N 36 DJQ C22 C23 DOUB Y N 37 DJQ C22 N27 SING Y N 38 DJQ C23 C25 SING Y N 39 DJQ C35 C34 DOUB Y N 40 DJQ C33 C34 SING Y N 41 DJQ N27 N26 SING Y N 42 DJQ C25 N26 DOUB Y N 43 DJQ C13 H1 SING N N 44 DJQ C13 H2 SING N N 45 DJQ C17 H3 SING N N 46 DJQ C17 H4 SING N N 47 DJQ C20 H5 SING N N 48 DJQ C21 H6 SING N N 49 DJQ C24 H7 SING N N 50 DJQ C1 H8 SING N N 51 DJQ C1 H9 SING N N 52 DJQ C2 H10 SING N N 53 DJQ C3 H11 SING N N 54 DJQ C3 H12 SING N N 55 DJQ C9 H13 SING N N 56 DJQ C9 H14 SING N N 57 DJQ C14 H15 SING N N 58 DJQ C14 H16 SING N N 59 DJQ C16 H17 SING N N 60 DJQ C16 H18 SING N N 61 DJQ C25 H19 SING N N 62 DJQ C30 H21 SING N N 63 DJQ C30 H22 SING N N 64 DJQ C32 H23 SING N N 65 DJQ C33 H24 SING N N 66 DJQ C34 H25 SING N N 67 DJQ C35 H26 SING N N 68 DJQ C36 H27 SING N N 69 DJQ N27 H20 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 DJQ InChI InChI 1.03 "InChI=1S/C27H27N7O3/c35-25(19-8-9-22-20(14-19)15-28-30-22)32-12-10-27(11-13-32)26(36)33(17-34(27)21-4-2-1-3-5-21)16-23-29-24(31-37-23)18-6-7-18/h1-5,8-9,14-15,18H,6-7,10-13,16-17H2,(H,28,30)" DJQ InChIKey InChI 1.03 SCNJPRUXBGWNTB-UHFFFAOYSA-N DJQ SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6" DJQ SMILES CACTVS 3.385 "O=C(N1CCC2(CC1)N(CN(Cc3onc(n3)C4CC4)C2=O)c5ccccc5)c6ccc7[nH]ncc7c6" DJQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7" DJQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)Cc6nc(no6)C7CC7" # 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 DJQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-8-(1~{H}-indazol-5-ylcarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJQ "Create component" 2018-01-19 EBI DJQ "Initial release" 2018-11-28 RCSB #