data_BDX # _chem_comp.id BDX _chem_comp.name "(2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H33 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 319.485 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BDX _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 3L5F _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 BDX C1 C1 C 0 1 N N N 21.876 10.068 23.951 -0.880 -1.759 0.841 C1 BDX 1 BDX N1 N1 N 0 1 N N N 21.823 11.409 24.102 -0.820 -1.697 -0.530 N1 BDX 2 BDX O1 O1 O 0 1 N N N 20.822 13.110 22.907 -0.389 -0.086 -2.097 O1 BDX 3 BDX C2 C2 C 0 1 N N N 21.090 11.925 23.095 -0.513 -0.454 -0.948 C2 BDX 4 BDX N2 N2 N 0 1 N N N 21.203 9.603 22.868 -0.611 -0.538 1.407 N2 BDX 5 BDX C3 C3 C 0 1 N N R 20.617 10.764 22.205 -0.354 0.393 0.296 C3 BDX 6 BDX N3 N3 N 0 1 N N N 22.541 9.292 24.806 -1.161 -2.836 1.516 N3 BDX 7 BDX C4 C4 C 0 1 N N N 19.083 10.713 22.221 1.067 0.952 0.384 C4 BDX 8 BDX C5 C5 C 0 1 N N N 22.519 11.312 20.499 -2.786 0.946 0.452 C5 BDX 9 BDX C6 C6 C 0 1 N N N 23.530 10.240 20.896 -3.784 2.080 0.698 C6 BDX 10 BDX C7 C7 C 0 1 N N N 24.951 10.535 20.432 -5.191 1.497 0.847 C7 BDX 11 BDX C8 C8 C 0 1 N N N 24.991 10.791 18.935 -5.572 0.751 -0.434 C8 BDX 12 BDX C9 C9 C 0 1 N N N 24.113 11.960 18.571 -4.574 -0.382 -0.680 C9 BDX 13 BDX C10 C10 C 0 1 N N N 22.681 11.728 19.027 -3.167 0.200 -0.829 C10 BDX 14 BDX C11 C11 C 0 1 N N N 21.076 10.883 20.745 -1.379 1.529 0.303 C11 BDX 15 BDX C12 C12 C 0 1 N N N 18.487 10.626 23.612 2.069 -0.203 0.420 C12 BDX 16 BDX C13 C13 C 0 1 N N N 17.004 10.222 23.608 3.490 0.356 0.508 C13 BDX 17 BDX C14 C14 C 0 1 N N N 16.447 10.044 25.017 4.483 -0.797 0.670 C14 BDX 18 BDX C15 C15 C 0 1 N N N 14.970 9.664 25.033 5.904 -0.237 0.758 C15 BDX 19 BDX C16 C16 C 0 1 N N N 14.138 10.663 24.238 6.227 0.538 -0.521 C16 BDX 20 BDX C17 C17 C 0 1 N N N 14.657 10.836 22.807 5.234 1.691 -0.682 C17 BDX 21 BDX C18 C18 C 0 1 N N N 16.147 11.182 22.780 3.813 1.132 -0.770 C18 BDX 22 BDX C19 C19 C 0 1 N N N 22.448 12.169 25.165 -1.058 -2.835 -1.421 C19 BDX 23 BDX HN2 HN2 H 0 1 N N N 21.124 8.649 22.580 -0.593 -0.329 2.354 HN2 BDX 24 BDX HN3 HN3 H 0 1 N N N 22.486 8.325 24.556 -1.187 -2.808 2.486 HN3 BDX 25 BDX H4 H4 H 0 1 N N N 18.707 11.631 21.746 1.265 1.578 -0.486 H4 BDX 26 BDX H4A H4A H 0 1 N N N 18.766 9.823 21.658 1.167 1.549 1.291 H4A BDX 27 BDX H5 H5 H 0 1 N N N 22.734 12.175 21.147 -2.806 0.255 1.294 H5 BDX 28 BDX H6 H6 H 0 1 N N N 23.538 10.168 21.994 -3.513 2.611 1.610 H6 BDX 29 BDX H6A H6A H 0 1 N N N 23.214 9.289 20.443 -3.764 2.771 -0.145 H6A BDX 30 BDX H7 H7 H 0 1 N N N 25.321 11.428 20.958 -5.211 0.806 1.689 H7 BDX 31 BDX H7A H7A H 0 1 N N N 25.590 9.670 20.664 -5.902 2.304 1.022 H7A BDX 32 BDX H8 H8 H 0 1 N N N 26.026 11.012 18.636 -6.574 0.336 -0.328 H8 BDX 33 BDX H8A H8A H 0 1 N N N 24.633 9.895 18.408 -5.552 1.442 -1.276 H8A BDX 34 BDX H9 H9 H 0 1 N N N 24.502 12.865 19.060 -4.594 -1.073 0.163 H9 BDX 35 BDX H9A H9A H 0 1 N N N 24.124 12.089 17.479 -4.845 -0.914 -1.592 H9A BDX 36 BDX H10 H10 H 0 1 N N N 22.261 10.923 18.406 -3.147 0.891 -1.671 H10 BDX 37 BDX H10A H10A H 0 0 N N N 22.131 12.670 18.886 -2.456 -0.607 -1.004 H10A BDX 38 BDX H11 H11 H 0 1 N N N 20.954 9.890 20.289 -1.173 2.199 1.138 H11 BDX 39 BDX H11A H11A H 0 0 N N N 20.432 11.635 20.267 -1.313 2.084 -0.632 H11A BDX 40 BDX H12 H12 H 0 1 N N N 19.049 9.871 24.182 1.870 -0.829 1.291 H12 BDX 41 BDX H12A H12A H 0 0 N N N 18.574 11.614 24.087 1.968 -0.800 -0.486 H12A BDX 42 BDX H13 H13 H 0 1 N N N 16.954 9.238 23.118 3.565 1.024 1.367 H13 BDX 43 BDX H14 H14 H 0 1 N N N 17.015 9.243 25.514 4.253 -1.349 1.582 H14 BDX 44 BDX H14A H14A H 0 0 N N N 16.564 10.995 25.557 4.407 -1.464 -0.188 H14A BDX 45 BDX H15 H15 H 0 1 N N N 14.853 8.666 24.585 5.979 0.431 1.617 H15 BDX 46 BDX H15A H15A H 0 0 N N N 14.616 9.653 26.074 6.611 -1.058 0.874 H15A BDX 47 BDX H16 H16 H 0 1 N N N 13.101 10.299 24.194 7.240 0.937 -0.458 H16 BDX 48 BDX H16A H16A H 0 0 N N N 14.180 11.638 24.747 6.152 -0.129 -1.379 H16A BDX 49 BDX H17 H17 H 0 1 N N N 14.504 9.894 22.260 5.309 2.359 0.176 H17 BDX 50 BDX H17A H17A H 0 0 N N N 14.097 11.651 22.325 5.464 2.243 -1.594 H17A BDX 51 BDX H18 H18 H 0 1 N N N 16.273 12.196 23.189 3.738 0.464 -1.629 H18 BDX 52 BDX H18A H18A H 0 0 N N N 16.492 11.139 21.736 3.105 1.953 -0.886 H18A BDX 53 BDX H19 H19 H 0 1 N N N 22.233 13.239 25.027 -1.287 -3.720 -0.827 H19 BDX 54 BDX H19A H19A H 0 0 N N N 22.050 11.837 26.135 -1.899 -2.612 -2.078 H19A BDX 55 BDX H19B H19B H 0 0 N N N 23.536 12.008 25.140 -0.167 -3.020 -2.020 H19B BDX 56 # 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 BDX C1 N1 SING N N 1 BDX C1 N2 SING N N 2 BDX C1 N3 DOUB N N 3 BDX N1 C2 SING N N 4 BDX N1 C19 SING N N 5 BDX O1 C2 DOUB N N 6 BDX C2 C3 SING N N 7 BDX N2 C3 SING N N 8 BDX C3 C4 SING N N 9 BDX C3 C11 SING N N 10 BDX C4 C12 SING N N 11 BDX C5 C6 SING N N 12 BDX C5 C10 SING N N 13 BDX C5 C11 SING N N 14 BDX C6 C7 SING N N 15 BDX C7 C8 SING N N 16 BDX C8 C9 SING N N 17 BDX C9 C10 SING N N 18 BDX C12 C13 SING N N 19 BDX C13 C14 SING N N 20 BDX C13 C18 SING N N 21 BDX C14 C15 SING N N 22 BDX C15 C16 SING N N 23 BDX C16 C17 SING N N 24 BDX C17 C18 SING N N 25 BDX N2 HN2 SING N N 26 BDX N3 HN3 SING N N 27 BDX C4 H4 SING N N 28 BDX C4 H4A SING N N 29 BDX C5 H5 SING N N 30 BDX C6 H6 SING N N 31 BDX C6 H6A SING N N 32 BDX C7 H7 SING N N 33 BDX C7 H7A SING N N 34 BDX C8 H8 SING N N 35 BDX C8 H8A SING N N 36 BDX C9 H9 SING N N 37 BDX C9 H9A SING N N 38 BDX C10 H10 SING N N 39 BDX C10 H10A SING N N 40 BDX C11 H11 SING N N 41 BDX C11 H11A SING N N 42 BDX C12 H12 SING N N 43 BDX C12 H12A SING N N 44 BDX C13 H13 SING N N 45 BDX C14 H14 SING N N 46 BDX C14 H14A SING N N 47 BDX C15 H15 SING N N 48 BDX C15 H15A SING N N 49 BDX C16 H16 SING N N 50 BDX C16 H16A SING N N 51 BDX C17 H17 SING N N 52 BDX C17 H17A SING N N 53 BDX C18 H18 SING N N 54 BDX C18 H18A SING N N 55 BDX C19 H19 SING N N 56 BDX C19 H19A SING N N 57 BDX C19 H19B SING N N 58 # 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 BDX SMILES_CANONICAL CACTVS 3.352 "CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O" BDX SMILES CACTVS 3.352 "CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC3)C1=O" BDX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3CCCCC3" BDX SMILES "OpenEye OEToolkits" 1.7.0 "CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3" BDX InChI InChI 1.03 "InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1" BDX InChIKey InChI 1.03 SVQNYPQKWMFQJJ-LJQANCHMSA-N # 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 BDX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-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 BDX "Create component" 2010-01-11 RCSB BDX "Modify descriptor" 2011-06-04 RCSB #