data_3KO # _chem_comp.id 3KO _chem_comp.name "(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-05 _chem_comp.pdbx_modified_date 2020-06-27 _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 416.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3KO _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 4R8Y _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 3KO C2 C2 C 0 1 N N N 22.178 9.980 23.851 -1.556 1.744 1.080 C2 3KO 1 3KO C3 C3 C 0 1 N N N 21.436 11.894 22.877 -1.716 1.170 -1.084 C3 3KO 2 3KO C4 C4 C 0 1 N N R 21.030 10.754 21.974 -1.798 -0.092 -0.252 C4 3KO 3 3KO C7 C7 C 0 1 N N N 26.073 12.751 20.432 4.317 -0.911 -0.173 C7 3KO 4 3KO N1 N1 N 0 1 N N N 22.082 11.352 23.966 -1.571 2.191 -0.218 N1 3KO 5 3KO C9 C9 C 0 1 N N N 21.570 10.888 20.542 -0.641 -1.036 -0.589 C9 3KO 6 3KO C13 C13 C 0 1 N N N 27.368 12.505 19.715 5.361 -0.423 0.798 C13 3KO 7 3KO C10 C10 C 0 1 N N N 23.854 11.861 20.872 1.886 -1.220 -0.726 C10 3KO 8 3KO C12 C12 C 0 1 N N N 19.507 10.671 21.924 -3.141 -0.789 -0.477 C12 3KO 9 3KO C27 C27 C 0 1 N N N 15.030 11.098 22.453 -8.101 -0.195 -0.447 C27 3KO 10 3KO C28 C28 C 0 1 N N N 29.476 10.868 22.395 8.587 0.349 -1.018 C28 3KO 11 3KO C29 C29 C 0 1 N N N 28.703 9.681 21.884 9.099 -0.024 0.384 C29 3KO 12 3KO C30 C30 C 0 1 N N N 14.479 10.729 23.827 -8.263 -1.329 0.567 C30 3KO 13 3KO C26 C26 C 0 1 N N N 15.334 9.722 24.593 -7.128 -2.340 0.388 C26 3KO 14 3KO C25 C25 C 0 1 N N N 16.807 10.109 24.603 -5.785 -1.643 0.613 C25 3KO 15 3KO C24 C24 C 0 1 N N N 16.512 11.472 22.502 -6.758 0.502 -0.222 C24 3KO 16 3KO C23 C23 C 0 1 N N N 29.036 12.087 21.611 7.047 0.281 -0.958 C23 3KO 17 3KO C22 C22 C 0 1 N N N 27.831 10.158 20.744 7.853 -0.305 1.249 C22 3KO 18 3KO C14 C14 C 0 1 N N N 24.853 11.182 18.813 2.462 -0.199 1.360 C14 3KO 19 3KO C16 C16 C 0 1 N N R 23.072 10.668 20.374 0.688 -0.344 -0.281 C16 3KO 20 3KO C17 C17 C 0 1 N N N 22.596 12.162 25.065 -1.444 3.596 -0.611 C17 3KO 21 3KO C18 C18 C 0 1 N N N 23.494 10.529 18.925 0.924 -0.248 1.249 C18 3KO 22 3KO C19 C19 C 0 1 N N N 18.803 10.715 23.283 -4.279 0.188 -0.177 C19 3KO 23 3KO C20 C20 C 0 1 N N N 28.334 11.541 20.396 6.755 -0.680 0.221 C20 3KO 24 3KO C21 C21 C 0 1 N N N 17.326 10.373 23.196 -5.623 -0.509 -0.401 C21 3KO 25 3KO N5 N5 N 0 1 N N N 21.603 9.605 22.665 -1.689 0.378 1.138 N5 3KO 26 3KO N6 N6 N 0 1 N N N 24.986 11.989 20.010 3.009 -0.788 0.125 N6 3KO 27 3KO N8 N8 N 0 1 N N N 22.716 9.204 24.739 -1.429 2.515 2.122 N8 3KO 28 3KO O11 O11 O 0 1 N N N 21.181 13.063 22.656 -1.765 1.246 -2.293 O11 3KO 29 3KO O15 O15 O 0 1 N N N 25.996 13.592 21.322 4.655 -1.415 -1.224 O15 3KO 30 3KO H1 H1 H 0 1 N N N 21.336 11.902 20.187 -0.726 -1.943 0.009 H1 3KO 31 3KO H2 H2 H 0 1 N N N 21.049 10.150 19.914 -0.680 -1.294 -1.648 H2 3KO 32 3KO H3 H3 H 0 1 N N N 27.880 13.472 19.603 5.229 0.646 0.967 H3 3KO 33 3KO H4 H4 H 0 1 N N N 27.131 12.098 18.721 5.255 -0.956 1.743 H4 3KO 34 3KO H5 H5 H 0 1 N N N 24.182 11.695 21.909 1.667 -2.274 -0.559 H5 3KO 35 3KO H6 H6 H 0 1 N N N 23.235 12.769 20.824 2.116 -1.042 -1.777 H6 3KO 36 3KO H7 H7 H 0 1 N N N 19.140 11.517 21.324 -3.210 -1.120 -1.513 H7 3KO 37 3KO H8 H8 H 0 1 N N N 19.234 9.726 21.431 -3.218 -1.651 0.185 H8 3KO 38 3KO H9 H9 H 0 1 N N N 14.462 11.955 22.063 -8.134 -0.604 -1.457 H9 3KO 39 3KO H10 H10 H 0 1 N N N 14.905 10.238 21.779 -8.910 0.525 -0.320 H10 3KO 40 3KO H11 H11 H 0 1 N N N 30.554 10.701 22.252 8.906 1.358 -1.276 H11 3KO 41 3KO H12 H12 H 0 1 N N N 29.267 11.017 23.465 8.964 -0.362 -1.754 H12 3KO 42 3KO H13 H13 H 0 1 N N N 28.076 9.268 22.688 9.724 -0.915 0.329 H13 3KO 43 3KO H14 H14 H 0 1 N N N 29.398 8.907 21.526 9.668 0.805 0.806 H14 3KO 44 3KO H15 H15 H 0 1 N N N 14.406 11.648 24.428 -8.230 -0.921 1.577 H15 3KO 45 3KO H16 H16 H 0 1 N N N 13.476 10.298 23.692 -9.220 -1.826 0.407 H16 3KO 46 3KO H17 H17 H 0 1 N N N 14.974 9.669 25.631 -7.244 -3.148 1.111 H17 3KO 47 3KO H18 H18 H 0 1 N N N 15.230 8.735 24.118 -7.161 -2.748 -0.622 H18 3KO 48 3KO H19 H19 H 0 1 N N N 17.389 9.289 25.050 -5.752 -1.234 1.623 H19 3KO 49 3KO H20 H20 H 0 1 N N N 16.933 11.020 25.207 -4.976 -2.362 0.485 H20 3KO 50 3KO H21 H21 H 0 1 N N N 16.885 11.604 21.476 -6.642 1.310 -0.945 H21 3KO 51 3KO H22 H22 H 0 1 N N N 16.629 12.414 23.059 -6.725 0.910 0.788 H22 3KO 52 3KO H23 H23 H 0 1 N N N 29.907 12.691 21.315 6.629 1.268 -0.758 H23 3KO 53 3KO H24 H24 H 0 1 N N N 28.349 12.703 22.209 6.646 -0.121 -1.889 H24 3KO 54 3KO H25 H25 H 0 1 N N N 26.778 10.201 21.058 8.040 -1.136 1.929 H25 3KO 55 3KO H26 H26 H 0 1 N N N 27.928 9.485 19.879 7.567 0.587 1.807 H26 3KO 56 3KO H27 H27 H 0 1 N N N 25.645 10.420 18.772 2.794 0.835 1.455 H27 3KO 57 3KO H28 H28 H 0 1 N N N 24.905 11.814 17.914 2.790 -0.777 2.223 H28 3KO 58 3KO H29 H29 H 0 1 N N N 23.374 9.770 20.933 0.730 0.641 -0.746 H29 3KO 59 3KO H30 H30 H 0 1 N N N 23.068 11.508 25.813 -1.338 4.214 0.281 H30 3KO 60 3KO H31 H31 H 0 1 N N N 23.340 12.874 24.679 -0.566 3.719 -1.244 H31 3KO 61 3KO H32 H32 H 0 1 N N N 21.767 12.714 25.532 -2.334 3.902 -1.161 H32 3KO 62 3KO H33 H33 H 0 1 N N N 22.772 11.037 18.268 0.528 -1.128 1.756 H33 3KO 63 3KO H34 H34 H 0 1 N N N 23.558 9.467 18.647 0.479 0.662 1.652 H34 3KO 64 3KO H35 H35 H 0 1 N N N 19.291 9.993 23.954 -4.210 0.519 0.860 H35 3KO 65 3KO H36 H36 H 0 1 N N N 18.904 11.729 23.698 -4.202 1.051 -0.839 H36 3KO 66 3KO H37 H37 H 0 1 N N N 29.132 11.375 19.657 6.857 -1.720 -0.090 H37 3KO 67 3KO H38 H38 H 0 1 N N N 17.220 9.448 22.611 -5.656 -0.917 -1.411 H38 3KO 68 3KO H39 H39 H 0 1 N N N 23.058 9.717 25.527 -1.335 3.474 2.007 H39 3KO 69 3KO H41 H41 H 0 1 N N N 21.579 8.667 22.319 -1.704 -0.169 1.939 H41 3KO 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 3KO C14 C18 SING N N 1 3KO C14 N6 SING N N 2 3KO C18 C16 SING N N 3 3KO C13 C20 SING N N 4 3KO C13 C7 SING N N 5 3KO N6 C7 SING N N 6 3KO N6 C10 SING N N 7 3KO C16 C9 SING N N 8 3KO C16 C10 SING N N 9 3KO C20 C22 SING N N 10 3KO C20 C23 SING N N 11 3KO C7 O15 DOUB N N 12 3KO C9 C4 SING N N 13 3KO C22 C29 SING N N 14 3KO C23 C28 SING N N 15 3KO C29 C28 SING N N 16 3KO C12 C4 SING N N 17 3KO C12 C19 SING N N 18 3KO C4 N5 SING N N 19 3KO C4 C3 SING N N 20 3KO C27 C24 SING N N 21 3KO C27 C30 SING N N 22 3KO C24 C21 SING N N 23 3KO O11 C3 DOUB N N 24 3KO N5 C2 SING N N 25 3KO C3 N1 SING N N 26 3KO C21 C19 SING N N 27 3KO C21 C25 SING N N 28 3KO C30 C26 SING N N 29 3KO C2 N1 SING N N 30 3KO C2 N8 DOUB N N 31 3KO N1 C17 SING N N 32 3KO C26 C25 SING N N 33 3KO C9 H1 SING N N 34 3KO C9 H2 SING N N 35 3KO C13 H3 SING N N 36 3KO C13 H4 SING N N 37 3KO C10 H5 SING N N 38 3KO C10 H6 SING N N 39 3KO C12 H7 SING N N 40 3KO C12 H8 SING N N 41 3KO C27 H9 SING N N 42 3KO C27 H10 SING N N 43 3KO C28 H11 SING N N 44 3KO C28 H12 SING N N 45 3KO C29 H13 SING N N 46 3KO C29 H14 SING N N 47 3KO C30 H15 SING N N 48 3KO C30 H16 SING N N 49 3KO C26 H17 SING N N 50 3KO C26 H18 SING N N 51 3KO C25 H19 SING N N 52 3KO C25 H20 SING N N 53 3KO C24 H21 SING N N 54 3KO C24 H22 SING N N 55 3KO C23 H23 SING N N 56 3KO C23 H24 SING N N 57 3KO C22 H25 SING N N 58 3KO C22 H26 SING N N 59 3KO C14 H27 SING N N 60 3KO C14 H28 SING N N 61 3KO C16 H29 SING N N 62 3KO C17 H30 SING N N 63 3KO C17 H31 SING N N 64 3KO C17 H32 SING N N 65 3KO C18 H33 SING N N 66 3KO C18 H34 SING N N 67 3KO C19 H35 SING N N 68 3KO C19 H36 SING N N 69 3KO C20 H37 SING N N 70 3KO C21 H38 SING N N 71 3KO N8 H39 SING N N 72 3KO N5 H41 SING N N 73 # # 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 3KO SMILES ACDLabs 12.01 "O=C(N3CCC(CC1(C(=O)N(C(=[N@H])N1)C)CCC2CCCCC2)C3)CC4CCCC4" 3KO InChI InChI 1.03 "InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1" 3KO InChIKey InChI 1.03 ZROUWOKUKKGJPH-HYBUGGRVSA-N 3KO SMILES_CANONICAL CACTVS 3.385 "CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]3CCN(C3)C(=O)CC4CCCC4)C1=O" 3KO SMILES CACTVS 3.385 "CN1C(=N)N[C](CCC2CCCCC2)(C[CH]3CCN(C3)C(=O)CC4CCCC4)C1=O" 3KO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)C[C@H]3CCN(C3)C(=O)CC4CCCC4" 3KO SMILES "OpenEye OEToolkits" 1.7.6 "CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCN(C3)C(=O)CC4CCCC4" # # 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 3KO "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]methyl}-2-imino-3-methylimidazolidin-4-one" 3KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5R)-2-azanylidene-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylethanoyl)pyrrolidin-3-yl]methyl]-3-methyl-imidazolidin-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 3KO "Create component" 2014-09-05 RCSB 3KO "Initial release" 2014-11-05 RCSB 3KO "Other modification" 2020-06-27 RCSB ##