data_5TG # _chem_comp.id 5TG _chem_comp.name "~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H39 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 429.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5TG _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 5F08 _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 5TG N N1 N 0 1 N N N 28.863 14.699 -1.579 7.511 1.084 -0.007 N 5TG 1 5TG C C1 C 0 1 N N N 29.206 15.688 -0.552 8.962 1.155 -0.234 C 5TG 2 5TG O2 O2 O 0 1 N N N 27.730 13.369 -0.106 7.286 -1.106 -0.277 O2 5TG 3 5TG C4 C2 C 0 1 N N N 28.187 13.624 -1.282 6.764 -0.037 -0.042 C4 5TG 4 5TG C3 C3 C 0 1 N N N 29.283 14.978 -2.962 7.009 2.443 0.272 C3 5TG 5 5TG C2 C4 C 0 1 N N N 29.998 16.327 -2.803 8.240 3.218 0.805 C2 5TG 6 5TG C1 C5 C 0 1 N N N 30.133 16.609 -1.310 9.380 2.631 -0.066 C1 5TG 7 5TG C5 C6 C 0 1 N N N 28.070 12.648 -2.427 5.280 0.038 0.210 C5 5TG 8 5TG C6 C7 C 0 1 N N N 27.263 11.460 -1.971 4.675 -1.364 0.112 C6 5TG 9 5TG C7 C8 C 0 1 N N N 27.018 10.437 -3.061 3.168 -1.288 0.368 C7 5TG 10 5TG C11 C9 C 0 1 N N N 26.281 9.337 -2.349 2.582 -2.702 0.394 C11 5TG 11 5TG C10 C10 C 0 1 N N N 25.917 8.258 -3.373 1.066 -2.617 0.590 C10 5TG 12 5TG N1 N2 N 0 1 N N N 27.088 7.791 -4.099 0.473 -1.842 -0.507 N1 5TG 13 5TG C9 C11 C 0 1 N N N 27.897 8.769 -4.791 0.986 -0.466 -0.522 C9 5TG 14 5TG C8 C12 C 0 1 N N N 28.280 9.843 -3.735 2.499 -0.486 -0.751 C8 5TG 15 5TG C12 C13 C 0 1 Y N N 27.244 6.336 -4.054 -0.922 -1.855 -0.431 C12 5TG 16 5TG C17 C14 C 0 1 Y N N 28.315 5.662 -4.542 -1.557 -2.541 0.596 C17 5TG 17 5TG C16 C15 C 0 1 Y N N 28.359 4.251 -4.458 -2.936 -2.552 0.668 C16 5TG 18 5TG C15 C16 C 0 1 Y N N 27.294 3.522 -3.879 -3.685 -1.881 -0.282 C15 5TG 19 5TG C14 C17 C 0 1 Y N N 26.186 4.197 -3.399 -3.056 -1.197 -1.306 C14 5TG 20 5TG C13 C18 C 0 1 Y N N 26.209 5.594 -3.497 -1.677 -1.177 -1.380 C13 5TG 21 5TG C18 C19 C 0 1 N N N 27.332 2.002 -3.788 -5.190 -1.896 -0.201 C18 5TG 22 5TG H1 H1 H 0 1 N N N 28.313 16.222 -0.196 9.482 0.537 0.498 H1 5TG 23 5TG H2 H2 H 0 1 N N N 29.717 15.219 0.302 9.197 0.813 -1.241 H2 5TG 24 5TG H3 H3 H 0 1 N N N 28.417 15.060 -3.635 6.637 2.903 -0.643 H3 5TG 25 5TG H4 H4 H 0 1 N N N 29.967 14.203 -3.337 6.225 2.411 1.028 H4 5TG 26 5TG H5 H5 H 0 1 N N N 30.994 16.280 -3.267 8.130 4.289 0.635 H5 5TG 27 5TG H6 H6 H 0 1 N N N 29.408 17.122 -3.282 8.408 3.006 1.860 H6 5TG 28 5TG H7 H7 H 0 1 N N N 31.171 16.431 -0.993 10.337 2.704 0.451 H7 5TG 29 5TG H8 H8 H 0 1 N N N 29.862 17.655 -1.106 9.425 3.132 -1.033 H8 5TG 30 5TG H9 H9 H 0 1 N N N 29.073 12.318 -2.735 5.101 0.442 1.206 H9 5TG 31 5TG H10 H10 H 0 1 N N N 27.567 13.133 -3.276 4.817 0.686 -0.534 H10 5TG 32 5TG H11 H11 H 0 1 N N N 26.289 11.820 -1.607 4.854 -1.768 -0.884 H11 5TG 33 5TG H12 H12 H 0 1 N N N 27.803 10.968 -1.148 5.138 -2.012 0.856 H12 5TG 34 5TG H13 H13 H 0 1 N N N 26.370 10.874 -3.835 2.986 -0.800 1.326 H13 5TG 35 5TG H14 H14 H 0 1 N N N 25.365 9.739 -1.891 2.799 -3.204 -0.549 H14 5TG 36 5TG H15 H15 H 0 1 N N N 26.923 8.905 -1.567 3.024 -3.265 1.216 H15 5TG 37 5TG H16 H16 H 0 1 N N N 25.195 8.676 -4.090 0.644 -3.622 0.595 H16 5TG 38 5TG H17 H17 H 0 1 N N N 25.460 7.407 -2.847 0.850 -2.128 1.540 H17 5TG 39 5TG H18 H18 H 0 1 N N N 28.802 8.295 -5.198 0.504 0.092 -1.326 H18 5TG 40 5TG H19 H19 H 0 1 N N N 27.323 9.227 -5.610 0.769 0.014 0.433 H19 5TG 41 5TG H20 H20 H 0 1 N N N 28.914 9.380 -2.965 2.881 0.534 -0.747 H20 5TG 42 5TG H21 H21 H 0 1 N N N 28.837 10.652 -4.231 2.715 -0.953 -1.712 H21 5TG 43 5TG H22 H22 H 0 1 N N N 29.133 6.202 -4.994 -0.973 -3.066 1.338 H22 5TG 44 5TG H23 H23 H 0 1 N N N 29.219 3.722 -4.842 -3.431 -3.086 1.466 H23 5TG 45 5TG H24 H24 H 0 1 N N N 25.345 3.673 -2.970 -3.644 -0.674 -2.046 H24 5TG 46 5TG H25 H25 H 0 1 N N N 25.358 6.136 -3.111 -1.186 -0.639 -2.177 H25 5TG 47 5TG H26 H26 H 0 1 N N N 27.681 1.518 -4.712 -5.608 -1.820 -1.204 H26 5TG 48 5TG H27 H27 H 0 1 N N N 27.919 1.630 -2.935 -5.519 -2.827 0.261 H27 5TG 49 5TG N2 N3 N 0 1 N N N ? ? ? -5.646 -0.762 0.606 N2 5TG 50 5TG C20 C20 C 0 1 N N N ? ? ? -5.915 0.420 0.017 C20 5TG 51 5TG C19 C21 C 0 1 N N N ? ? ? -5.812 -0.912 2.054 C19 5TG 52 5TG O3 O3 O 0 1 N N N ? ? ? -6.335 1.462 0.758 O3 5TG 53 5TG C22 C22 C 0 1 N N N ? ? ? -6.605 2.704 0.056 C22 5TG 54 5TG O1 O1 O 0 1 N N N ? ? ? -5.778 0.545 -1.184 O1 5TG 55 5TG C21 C23 C 0 1 N N N ? ? ? -7.701 2.473 -0.986 C21 5TG 56 5TG C23 C24 C 0 1 N N N ? ? ? -7.068 3.765 1.057 C23 5TG 57 5TG C24 C25 C 0 1 N N N ? ? ? -5.330 3.183 -0.642 C24 5TG 58 5TG H28 H28 H 0 1 N N N ? ? ? -4.877 -0.658 2.555 H28 5TG 59 5TG H29 H29 H 0 1 N N N ? ? ? -6.603 -0.247 2.401 H29 5TG 60 5TG H30 H30 H 0 1 N N N ? ? ? -6.077 -1.944 2.284 H30 5TG 61 5TG H31 H31 H 0 1 N N N ? ? ? -8.609 2.132 -0.489 H31 5TG 62 5TG H32 H32 H 0 1 N N N ? ? ? -7.904 3.405 -1.513 H32 5TG 63 5TG H33 H33 H 0 1 N N N ? ? ? -7.371 1.717 -1.699 H33 5TG 64 5TG H34 H34 H 0 1 N N N ? ? ? -6.287 3.930 1.799 H34 5TG 65 5TG H35 H35 H 0 1 N N N ? ? ? -7.271 4.698 0.530 H35 5TG 66 5TG H36 H36 H 0 1 N N N ? ? ? -7.976 3.424 1.554 H36 5TG 67 5TG H37 H37 H 0 1 N N N ? ? ? -5.001 2.427 -1.355 H37 5TG 68 5TG H38 H38 H 0 1 N N N ? ? ? -5.533 4.115 -1.169 H38 5TG 69 5TG H39 H39 H 0 1 N N N ? ? ? -4.549 3.348 0.101 H39 5TG 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 5TG C9 N1 SING N N 1 5TG C9 C8 SING N N 2 5TG C17 C16 DOUB Y N 3 5TG C17 C12 SING Y N 4 5TG C16 C15 SING Y N 5 5TG N1 C12 SING N N 6 5TG N1 C10 SING N N 7 5TG C12 C13 DOUB Y N 8 5TG C15 C18 SING N N 9 5TG C15 C14 DOUB Y N 10 5TG C8 C7 SING N N 11 5TG C13 C14 SING Y N 12 5TG C10 C11 SING N N 13 5TG C7 C11 SING N N 14 5TG C7 C6 SING N N 15 5TG C3 C2 SING N N 16 5TG C3 N SING N N 17 5TG C2 C1 SING N N 18 5TG C5 C6 SING N N 19 5TG C5 C4 SING N N 20 5TG N C4 SING N N 21 5TG N C SING N N 22 5TG C1 C SING N N 23 5TG C4 O2 DOUB N N 24 5TG C H1 SING N N 25 5TG C H2 SING N N 26 5TG C3 H3 SING N N 27 5TG C3 H4 SING N N 28 5TG C2 H5 SING N N 29 5TG C2 H6 SING N N 30 5TG C1 H7 SING N N 31 5TG C1 H8 SING N N 32 5TG C5 H9 SING N N 33 5TG C5 H10 SING N N 34 5TG C6 H11 SING N N 35 5TG C6 H12 SING N N 36 5TG C7 H13 SING N N 37 5TG C11 H14 SING N N 38 5TG C11 H15 SING N N 39 5TG C10 H16 SING N N 40 5TG C10 H17 SING N N 41 5TG C9 H18 SING N N 42 5TG C9 H19 SING N N 43 5TG C8 H20 SING N N 44 5TG C8 H21 SING N N 45 5TG C17 H22 SING N N 46 5TG C16 H23 SING N N 47 5TG C14 H24 SING N N 48 5TG C13 H25 SING N N 49 5TG C18 H26 SING N N 50 5TG C18 H27 SING N N 51 5TG C18 N2 SING N N 52 5TG N2 C20 SING N N 53 5TG N2 C19 SING N N 54 5TG C20 O3 SING N N 55 5TG O3 C22 SING N N 56 5TG C20 O1 DOUB N N 57 5TG C22 C21 SING N N 58 5TG C22 C23 SING N N 59 5TG C22 C24 SING N N 60 5TG C19 H28 SING N N 61 5TG C19 H29 SING N N 62 5TG C19 H30 SING N N 63 5TG C21 H31 SING N N 64 5TG C21 H32 SING N N 65 5TG C21 H33 SING N N 66 5TG C23 H34 SING N N 67 5TG C23 H35 SING N N 68 5TG C23 H36 SING N N 69 5TG C24 H37 SING N N 70 5TG C24 H38 SING N N 71 5TG C24 H39 SING N N 72 # 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 5TG InChI InChI 1.03 "InChI=1S/C25H39N3O3/c1-25(2,3)31-24(30)26(4)19-21-7-10-22(11-8-21)27-17-13-20(14-18-27)9-12-23(29)28-15-5-6-16-28/h7-8,10-11,20H,5-6,9,12-19H2,1-4H3" 5TG InChIKey InChI 1.03 IWVJBZLBIWIKGF-UHFFFAOYSA-N 5TG SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C" 5TG SMILES CACTVS 3.385 "CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C" 5TG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" 5TG SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3" # 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 5TG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5TG "Create component" 2015-11-28 EBI 5TG "Initial release" 2016-02-03 RCSB #