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 
# 
