data_JU5 # _chem_comp.id JU5 _chem_comp.name "~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H45 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-28 _chem_comp.pdbx_modified_date 2020-01-10 _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 651.861 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JU5 _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 6R6V _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 JU5 C11 C1 C 0 1 N N N 136.645 106.163 39.147 -4.459 1.213 0.290 C11 JU5 1 JU5 C12 C2 C 0 1 Y N N 136.121 107.664 38.846 -3.279 2.033 0.623 C12 JU5 2 JU5 C14 C3 C 0 1 Y N N 135.094 109.867 38.861 -1.341 3.085 0.277 C14 JU5 3 JU5 C15 C4 C 0 1 N N N 134.194 111.018 39.428 -0.170 3.508 -0.572 C15 JU5 4 JU5 C17 C5 C 0 1 N N N 134.310 110.254 41.958 0.351 1.236 -1.225 C17 JU5 5 JU5 C18 C6 C 0 1 N N N 134.636 110.761 43.396 1.378 0.112 -1.071 C18 JU5 6 JU5 C19 C7 C 0 1 N N N 134.395 112.300 43.547 2.705 0.550 -1.697 C19 JU5 7 JU5 C20 C8 C 0 1 N N S 135.264 113.115 42.562 3.176 1.842 -1.024 C20 JU5 8 JU5 C21 C9 C 0 1 N N N 134.604 114.548 42.116 3.428 1.581 0.462 C21 JU5 9 JU5 C23 C10 C 0 1 N N N 133.315 115.005 39.895 5.913 1.138 0.718 C23 JU5 10 JU5 C24 C11 C 0 1 N N N 132.596 116.321 40.421 6.385 1.628 -0.652 C24 JU5 11 JU5 C26 C12 C 0 1 N N N 134.100 117.681 38.831 8.357 2.238 -1.919 C26 JU5 12 JU5 C27 C13 C 0 1 N N N 133.511 118.605 41.063 8.009 3.153 0.296 C27 JU5 13 JU5 C28 C14 C 0 1 N N N 135.796 114.742 39.700 4.299 -0.686 0.651 C28 JU5 14 JU5 C30 C15 C 0 1 Y N N 137.258 114.503 40.121 5.426 -1.641 0.702 C30 JU5 15 JU5 C31 C16 C 0 1 Y N N 138.109 113.441 39.653 5.330 -2.792 1.504 C31 JU5 16 JU5 C32 C17 C 0 1 Y N N 139.405 113.286 40.105 6.351 -3.684 1.567 C32 JU5 17 JU5 C33 C18 C 0 1 Y N N 140.006 114.169 41.056 7.526 -3.462 0.826 C33 JU5 18 JU5 C34 C19 C 0 1 Y N N 141.351 114.030 41.537 8.596 -4.371 0.875 C34 JU5 19 JU5 C35 C20 C 0 1 Y N N 141.862 114.920 42.464 9.720 -4.130 0.145 C35 JU5 20 JU5 C36 C21 C 0 1 Y N N 141.059 115.970 42.946 9.828 -2.993 -0.652 C36 JU5 21 JU5 C37 C22 C 0 1 Y N N 139.769 116.123 42.487 8.813 -2.089 -0.725 C37 JU5 22 JU5 C38 C23 C 0 1 Y N N 139.210 115.212 41.542 7.635 -2.305 0.013 C38 JU5 23 JU5 C39 C24 C 0 1 Y N N 137.875 115.314 41.062 6.567 -1.397 -0.044 C39 JU5 24 JU5 C40 C25 C 0 1 N N N 135.512 112.211 41.375 2.097 2.916 -1.180 C40 JU5 25 JU5 C41 C26 C 0 1 Y N N 135.778 109.978 37.658 -1.455 3.444 1.559 C41 JU5 26 JU5 N13 N1 N 0 1 Y N N 135.315 108.535 39.503 -2.315 2.341 -0.198 N13 JU5 27 JU5 N16 N2 N 0 1 N N N 134.320 111.408 40.991 0.848 2.449 -0.564 N16 JU5 28 JU5 N22 N3 N 0 1 N N N 134.601 114.766 40.576 4.540 0.639 0.612 N22 JU5 29 JU5 N25 N4 N 0 1 N N N 133.028 117.732 39.928 7.807 1.991 -0.579 N25 JU5 30 JU5 O29 O1 O 0 1 N N N 135.497 114.905 38.517 3.155 -1.097 0.644 O29 JU5 31 JU5 S42 S1 S 0 1 Y N N 136.676 108.520 37.296 -2.950 2.761 2.194 S42 JU5 32 JU5 H4 H4 H 0 1 N N N 134.426 111.924 38.849 -0.507 3.681 -1.594 H4 JU5 33 JU5 H5 H5 H 0 1 N N N 133.148 110.727 39.251 0.257 4.426 -0.170 H5 JU5 34 JU5 H6 H6 H 0 1 N N N 133.315 109.784 41.954 0.191 1.439 -2.284 H6 JU5 35 JU5 H7 H7 H 0 1 N N N 135.066 109.516 41.652 -0.590 0.933 -0.767 H7 JU5 36 JU5 H8 H8 H 0 1 N N N 133.994 110.229 44.114 1.529 -0.101 -0.012 H8 JU5 37 JU5 H9 H9 H 0 1 N N N 135.691 110.544 43.618 1.016 -0.784 -1.575 H9 JU5 38 JU5 H10 H10 H 0 1 N N N 134.645 112.601 44.575 3.452 -0.230 -1.551 H10 JU5 39 JU5 H11 H11 H 0 1 N N N 133.335 112.516 43.349 2.564 0.724 -2.764 H11 JU5 40 JU5 H12 H12 H 0 1 N N N 136.226 113.335 43.048 4.099 2.182 -1.495 H12 JU5 41 JU5 H13 H13 H 0 1 N N N 135.181 115.360 42.583 3.677 2.519 0.959 H13 JU5 42 JU5 H14 H14 H 0 1 N N N 133.565 114.582 42.476 2.530 1.159 0.914 H14 JU5 43 JU5 H15 H15 H 0 1 N N N 132.654 114.144 40.073 6.565 0.335 1.062 H15 JU5 44 JU5 H16 H16 H 0 1 N N N 133.499 115.109 38.815 5.946 1.963 1.430 H16 JU5 45 JU5 H17 H17 H 0 1 N N N 131.531 116.216 40.168 6.250 0.835 -1.388 H17 JU5 46 JU5 H18 H18 H 0 1 N N N 132.714 116.324 41.515 5.802 2.500 -0.947 H18 JU5 47 JU5 H19 H19 H 0 1 N N N 134.362 118.705 38.526 7.811 3.056 -2.390 H19 JU5 48 JU5 H20 H20 H 0 1 N N N 134.996 117.173 39.217 9.410 2.505 -1.836 H20 JU5 49 JU5 H21 H21 H 0 1 N N N 133.711 117.128 37.963 8.257 1.338 -2.525 H21 JU5 50 JU5 H22 H22 H 0 1 N N N 132.743 118.642 41.850 7.509 4.022 -0.132 H22 JU5 51 JU5 H23 H23 H 0 1 N N N 134.440 118.187 41.477 7.593 2.943 1.281 H23 JU5 52 JU5 H24 H24 H 0 1 N N N 133.701 119.622 40.688 9.076 3.357 0.388 H24 JU5 53 JU5 H25 H25 H 0 1 N N N 137.722 112.743 38.925 4.431 -2.969 2.077 H25 JU5 54 JU5 H26 H26 H 0 1 N N N 139.990 112.462 39.724 6.262 -4.563 2.188 H26 JU5 55 JU5 H27 H27 H 0 1 N N N 141.969 113.223 41.172 8.527 -5.256 1.489 H27 JU5 56 JU5 H28 H28 H 0 1 N N N 142.876 114.809 42.818 10.541 -4.831 0.186 H28 JU5 57 JU5 H29 H29 H 0 1 N N N 141.455 116.658 43.678 10.731 -2.825 -1.221 H29 JU5 58 JU5 H30 H30 H 0 1 N N N 139.171 116.946 42.849 8.910 -1.212 -1.347 H30 JU5 59 JU5 H31 H31 H 0 1 N N N 137.275 116.111 41.476 6.635 -0.514 -0.663 H31 JU5 60 JU5 H32 H32 H 0 1 N N N 136.332 111.522 41.626 2.423 3.833 -0.689 H32 JU5 61 JU5 H33 H33 H 0 1 N N N 135.806 112.833 40.517 1.929 3.111 -2.239 H33 JU5 62 JU5 H34 H34 H 0 1 N N N 135.758 110.853 37.026 -0.753 4.052 2.111 H34 JU5 63 JU5 C1 C27 C 0 1 N N N ? ? ? -5.437 0.937 1.234 C1 JU5 64 JU5 C2 C28 C 0 1 Y N N ? ? ? -6.524 0.115 0.844 C2 JU5 65 JU5 C3 C29 C 0 1 Y N N ? ? ? -6.485 -0.557 -0.394 C3 JU5 66 JU5 O2 O2 O 0 1 N N N ? ? ? -5.386 -0.472 -1.182 O2 JU5 67 JU5 C5 C30 C 0 1 N N N ? ? ? -4.649 0.658 -1.061 C5 JU5 68 JU5 O1 O3 O 0 1 N N N ? ? ? -4.155 1.191 -2.037 O1 JU5 69 JU5 C4 C31 C 0 1 Y N N ? ? ? -7.571 -1.318 -0.793 C4 JU5 70 JU5 C6 C32 C 0 1 Y N N ? ? ? -8.678 -1.430 0.038 C6 JU5 71 JU5 C7 C33 C 0 1 Y N N ? ? ? -8.701 -0.784 1.276 C7 JU5 72 JU5 C8 C34 C 0 1 Y N N ? ? ? -7.642 -0.026 1.679 C8 JU5 73 JU5 N1 N5 N 0 1 N N N ? ? ? -9.771 -2.190 -0.365 N1 JU5 74 JU5 C9 C35 C 0 1 N N N ? ? ? -10.941 -2.311 0.508 C9 JU5 75 JU5 C10 C36 C 0 1 N N N ? ? ? -11.931 -1.188 0.194 C10 JU5 76 JU5 C13 C37 C 0 1 N N N ? ? ? -9.752 -2.869 -1.663 C13 JU5 77 JU5 C16 C38 C 0 1 N N N ? ? ? -9.163 -4.271 -1.497 C16 JU5 78 JU5 H1 H1 H 0 1 N N N ? ? ? -5.372 1.336 2.235 H1 JU5 79 JU5 H2 H2 H 0 1 N N N ? ? ? -7.558 -1.822 -1.748 H2 JU5 80 JU5 H3 H3 H 0 1 N N N ? ? ? -7.664 0.465 2.641 H3 JU5 81 JU5 H35 H35 H 0 1 N N N ? ? ? -9.563 -0.886 1.918 H35 JU5 82 JU5 H36 H36 H 0 1 N N N ? ? ? -11.421 -3.276 0.341 H36 JU5 83 JU5 H37 H37 H 0 1 N N N ? ? ? -10.627 -2.238 1.549 H37 JU5 84 JU5 H38 H38 H 0 1 N N N ? ? ? -12.801 -1.278 0.844 H38 JU5 85 JU5 H39 H39 H 0 1 N N N ? ? ? -11.451 -0.223 0.361 H39 JU5 86 JU5 H40 H40 H 0 1 N N N ? ? ? -12.245 -1.261 -0.847 H40 JU5 87 JU5 H41 H41 H 0 1 N N N ? ? ? -10.769 -2.945 -2.048 H41 JU5 88 JU5 H42 H42 H 0 1 N N N ? ? ? -9.141 -2.299 -2.363 H42 JU5 89 JU5 H43 H43 H 0 1 N N N ? ? ? -9.149 -4.776 -2.463 H43 JU5 90 JU5 H44 H44 H 0 1 N N N ? ? ? -8.146 -4.195 -1.112 H44 JU5 91 JU5 H45 H45 H 0 1 N N N ? ? ? -9.774 -4.841 -0.797 H45 JU5 92 # # 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 JU5 S42 C41 SING Y N 1 JU5 S42 C12 SING Y N 2 JU5 C41 C14 DOUB Y N 3 JU5 O29 C28 DOUB N N 4 JU5 C26 N25 SING N N 5 JU5 C12 C11 SING N N 6 JU5 C12 N13 DOUB Y N 7 JU5 C14 C15 SING N N 8 JU5 C14 N13 SING Y N 9 JU5 C15 N16 SING N N 10 JU5 C31 C32 DOUB Y N 11 JU5 C31 C30 SING Y N 12 JU5 C28 C30 SING N N 13 JU5 C28 N22 SING N N 14 JU5 C23 C24 SING N N 15 JU5 C23 N22 SING N N 16 JU5 N25 C24 SING N N 17 JU5 N25 C27 SING N N 18 JU5 C32 C33 SING Y N 19 JU5 C30 C39 DOUB Y N 20 JU5 N22 C21 SING N N 21 JU5 N16 C40 SING N N 22 JU5 N16 C17 SING N N 23 JU5 C33 C34 DOUB Y N 24 JU5 C33 C38 SING Y N 25 JU5 C39 C38 SING Y N 26 JU5 C40 C20 SING N N 27 JU5 C34 C35 SING Y N 28 JU5 C38 C37 DOUB Y N 29 JU5 C17 C18 SING N N 30 JU5 C21 C20 SING N N 31 JU5 C35 C36 DOUB Y N 32 JU5 C37 C36 SING Y N 33 JU5 C20 C19 SING N N 34 JU5 C18 C19 SING N N 35 JU5 C15 H4 SING N N 36 JU5 C15 H5 SING N N 37 JU5 C17 H6 SING N N 38 JU5 C17 H7 SING N N 39 JU5 C18 H8 SING N N 40 JU5 C18 H9 SING N N 41 JU5 C19 H10 SING N N 42 JU5 C19 H11 SING N N 43 JU5 C20 H12 SING N N 44 JU5 C21 H13 SING N N 45 JU5 C21 H14 SING N N 46 JU5 C23 H15 SING N N 47 JU5 C23 H16 SING N N 48 JU5 C24 H17 SING N N 49 JU5 C24 H18 SING N N 50 JU5 C26 H19 SING N N 51 JU5 C26 H20 SING N N 52 JU5 C26 H21 SING N N 53 JU5 C27 H22 SING N N 54 JU5 C27 H23 SING N N 55 JU5 C27 H24 SING N N 56 JU5 C31 H25 SING N N 57 JU5 C32 H26 SING N N 58 JU5 C34 H27 SING N N 59 JU5 C35 H28 SING N N 60 JU5 C36 H29 SING N N 61 JU5 C37 H30 SING N N 62 JU5 C39 H31 SING N N 63 JU5 C40 H32 SING N N 64 JU5 C40 H33 SING N N 65 JU5 C41 H34 SING N N 66 JU5 C11 C1 DOUB N N 67 JU5 C1 C2 SING N N 68 JU5 C2 C3 SING Y N 69 JU5 C3 O2 SING N N 70 JU5 O2 C5 SING N N 71 JU5 C5 C11 SING N N 72 JU5 C5 O1 DOUB N N 73 JU5 C3 C4 DOUB Y N 74 JU5 C4 C6 SING Y N 75 JU5 C6 C7 DOUB Y N 76 JU5 C7 C8 SING Y N 77 JU5 C8 C2 DOUB Y N 78 JU5 C6 N1 SING N N 79 JU5 N1 C9 SING N N 80 JU5 C9 C10 SING N N 81 JU5 N1 C13 SING N N 82 JU5 C13 C16 SING N N 83 JU5 C1 H1 SING N N 84 JU5 C4 H2 SING N N 85 JU5 C8 H3 SING N N 86 JU5 C7 H35 SING N N 87 JU5 C9 H36 SING N N 88 JU5 C9 H37 SING N N 89 JU5 C10 H38 SING N N 90 JU5 C10 H39 SING N N 91 JU5 C10 H40 SING N N 92 JU5 C13 H41 SING N N 93 JU5 C13 H42 SING N N 94 JU5 C16 H43 SING N N 95 JU5 C16 H44 SING N N 96 JU5 C16 H45 SING N N 97 # # 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 JU5 InChI InChI 1.03 "InChI=1S/C38H45N5O3S/c1-5-42(6-2)33-16-15-30-21-34(38(45)46-35(30)22-33)36-39-32(26-47-36)25-41-17-9-10-27(23-41)24-43(19-18-40(3)4)37(44)31-14-13-28-11-7-8-12-29(28)20-31/h7-8,11-16,20-22,26-27H,5-6,9-10,17-19,23-25H2,1-4H3/t27-/m0/s1" JU5 InChIKey InChI 1.03 GQWCXNBMVVVKQB-MHZLTWQESA-N JU5 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3" JU5 SMILES CACTVS 3.385 "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3scc(CN4CCC[CH](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5)n3" JU5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCC[C@@H](C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5" JU5 SMILES "OpenEye OEToolkits" 2.0.7 "CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)c3nc(cs3)CN4CCCC(C4)CN(CCN(C)C)C(=O)c5ccc6ccccc6c5" # _pdbx_chem_comp_identifier.comp_id JU5 _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 "~{N}-[[(3~{S})-1-[[2-[7-(diethylamino)-2-oxidanylidene-chromen-3-yl]-1,3-thiazol-4-yl]methyl]piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-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 JU5 "Create component" 2019-03-28 RCSB JU5 "Initial release" 2020-01-15 RCSB ##