data_ILD
# 
_chem_comp.id                                    ILD 
_chem_comp.name                                  "(4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H43 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-13 
_chem_comp.pdbx_modified_date                    2012-03-02 
_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                        501.655 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ILD 
_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        3RGA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
ILD C1   C1   C 0 1 Y N N 30.292 30.547 9.281  -6.077 -0.840 -0.301 C1   ILD 1  
ILD C2   C2   C 0 1 Y N N 31.607 30.428 9.801  -7.199 -1.078 -1.074 C2   ILD 2  
ILD C3   C3   C 0 1 Y N N 32.067 29.297 10.462 -8.455 -0.790 -0.574 C3   ILD 3  
ILD C4   C4   C 0 1 Y N N 31.190 28.238 10.609 -8.591 -0.266 0.698  C4   ILD 4  
ILD C5   C5   C 0 1 Y N N 29.892 28.347 10.101 -7.469 -0.029 1.470  C5   ILD 5  
ILD C6   C6   C 0 1 Y N N 29.408 29.487 9.467  -6.213 -0.315 0.971  C6   ILD 6  
ILD C7   C7   C 0 1 N N N 30.196 30.454 6.391  -4.932 1.334  -1.172 C7   ILD 7  
ILD C8   C8   C 0 1 N N R 30.106 31.833 7.074  -4.021 0.119  -1.362 C8   ILD 8  
ILD C9   C9   C 0 1 N N S 29.803 31.788 8.580  -4.708 -1.159 -0.843 C9   ILD 9  
ILD O10  O10  O 0 1 N N N 28.347 31.744 8.571  -3.831 -1.622 0.225  O10  ILD 10 
ILD C11  C11  C 0 1 N N N 27.936 32.412 7.453  -2.794 -0.786 0.345  C11  ILD 11 
ILD N12  N12  N 0 1 N N N 28.932 32.563 6.587  -2.820 0.237  -0.521 N12  ILD 12 
ILD C13  C13  C 0 1 N N N 28.918 33.134 5.367  -1.896 1.214  -0.606 C13  ILD 13 
ILD C14  C14  C 0 1 N N R 27.726 33.941 4.826  -0.773 1.280  0.397  C14  ILD 14 
ILD C15  C15  C 0 1 N N S 28.182 35.411 4.675  0.533  0.845  -0.271 C15  ILD 15 
ILD C16  C16  C 0 1 N N S 27.068 36.403 5.081  0.453  -0.645 -0.690 C16  ILD 16 
ILD C17  C17  C 0 1 N N N 27.474 37.651 4.311  1.959  -1.026 -0.710 C17  ILD 17 
ILD C18  C18  C 0 1 N N S 28.020 37.027 2.981  2.529  -0.169 0.441  C18  ILD 18 
ILD C19  C19  C 0 1 N N R 29.145 37.889 2.358  3.902  0.380  0.048  C19  ILD 19 
ILD C20  C20  C 0 1 N N N 28.815 39.346 2.052  4.547  1.138  1.236  C20  ILD 20 
ILD C21  C21  C 0 1 N N N 30.110 40.181 2.325  6.056  1.039  0.903  C21  ILD 21 
ILD C22  C22  C 0 1 N N R 31.043 39.141 2.993  6.152  -0.159 -0.062 C22  ILD 22 
ILD C23  C23  C 0 1 N N S 32.239 38.713 2.078  6.673  0.309  -1.422 C23  ILD 23 
ILD C24  C24  C 0 1 N N N 33.148 39.838 1.564  6.682  -0.869 -2.397 C24  ILD 24 
ILD O25  O25  O 0 1 N N N 26.773 32.832 7.339  -1.910 -0.940 1.163  O25  ILD 25 
ILD O26  O26  O 0 1 N N N 29.951 33.072 4.677  -1.968 2.041  -1.490 O26  ILD 26 
ILD C27  C27  C 0 1 N N N 27.116 33.276 3.576  -0.631 2.714  0.910  C27  ILD 27 
ILD C28  C28  C 0 1 N N N 26.592 31.886 3.995  -1.906 3.119  1.652  C28  ILD 28 
ILD O29  O29  O 0 1 N N N 28.547 35.742 3.332  1.619  0.914  0.666  O29  ILD 29 
ILD C30  C30  C 0 1 N N N 26.918 36.686 6.638  -0.172 -0.795 -2.078 C30  ILD 30 
ILD C31  C31  C 0 1 N N N 26.890 36.803 1.930  2.653  -1.018 1.708  C31  ILD 31 
ILD C32  C32  C 0 1 N N N 27.337 36.005 0.695  1.301  -1.660 2.026  C32  ILD 32 
ILD O33  O33  O 0 1 N N N 30.246 37.964 3.294  4.828  -0.700 -0.205 O33  ILD 33 
ILD C34  C34  C 0 1 N N N 31.602 39.761 4.297  7.090  -1.219 0.518  C34  ILD 34 
ILD C35  C35  C 0 1 N N N 30.538 40.014 5.383  6.516  -1.744 1.835  C35  ILD 35 
ILD O36  O36  O 0 1 N N N 31.830 37.909 0.931  8.000  0.817  -1.275 O36  ILD 36 
ILD H2   H2   H 0 1 N N N 32.285 31.260 9.676  -7.093 -1.488 -2.067 H2   ILD 37 
ILD H3   H3   H 0 1 N N N 33.074 29.246 10.848 -9.332 -0.976 -1.178 H3   ILD 38 
ILD H4   H4   H 0 1 N N N 31.505 27.335 11.111 -9.572 -0.041 1.087  H4   ILD 39 
ILD H5   H5   H 0 1 N N N 29.229 27.501 10.206 -7.575 0.381  2.464  H5   ILD 40 
ILD H6   H6   H 0 1 N N N 28.383 29.548 9.131  -5.336 -0.130 1.574  H6   ILD 41 
ILD H7   H7   H 0 1 N N N 30.415 30.588 5.321  -5.156 1.458  -0.112 H7   ILD 42 
ILD H7A  H7A  H 0 1 N N N 30.999 29.865 6.858  -4.429 2.226  -1.544 H7A  ILD 43 
ILD H7B  H7B  H 0 1 N N N 29.239 29.925 6.506  -5.859 1.182  -1.724 H7B  ILD 44 
ILD H8   H8   H 0 1 N N N 31.089 32.278 6.860  -3.747 0.007  -2.411 H8   ILD 45 
ILD H9   H9   H 0 1 N N N 30.287 32.623 9.108  -4.775 -1.905 -1.635 H9   ILD 46 
ILD H14  H14  H 0 1 N N N 26.878 33.948 5.526  -0.993 0.615  1.232  H14  ILD 47 
ILD H15  H15  H 0 1 N N N 29.055 35.500 5.339  0.740  1.471  -1.139 H15  ILD 48 
ILD H16  H16  H 0 1 N N N 26.070 36.005 4.845  -0.091 -1.232 0.050  H16  ILD 49 
ILD H17  H17  H 0 1 N N N 26.625 38.328 4.136  2.092  -2.088 -0.505 H17  ILD 50 
ILD H17A H17A H 0 0 N N N 28.238 38.238 4.841  2.416  -0.752 -1.661 H17A ILD 51 
ILD H19  H19  H 0 1 N N N 29.350 37.382 1.403  3.820  1.029  -0.823 H19  ILD 52 
ILD H20  H20  H 0 1 N N N 28.507 39.454 1.001  4.221  2.178  1.256  H20  ILD 53 
ILD H20A H20A H 0 0 N N N 27.995 39.694 2.697  4.324  0.643  2.181  H20A ILD 54 
ILD H21  H21  H 0 1 N N N 30.542 40.583 1.397  6.400  1.951  0.415  H21  ILD 55 
ILD H21A H21A H 0 0 N N N 29.913 41.039 2.985  6.634  0.848  1.808  H21A ILD 56 
ILD H23  H23  H 0 1 N N N 32.834 38.114 2.784  6.024  1.095  -1.808 H23  ILD 57 
ILD H24  H24  H 0 1 N N N 33.944 39.410 0.937  7.316  -1.663 -2.002 H24  ILD 58 
ILD H24A H24A H 0 0 N N N 32.553 40.546 0.968  5.667  -1.245 -2.524 H24A ILD 59 
ILD H24B H24B H 0 0 N N N 33.598 40.365 2.418  7.070  -0.540 -3.361 H24B ILD 60 
ILD H27  H27  H 0 1 N N N 26.290 33.890 3.186  0.219  2.774  1.590  H27  ILD 61 
ILD H27A H27A H 0 0 N N N 27.881 33.171 2.792  -0.471 3.387  0.068  H27A ILD 62 
ILD H28  H28  H 0 1 N N N 26.149 31.383 3.123  -1.832 4.162  1.959  H28  ILD 63 
ILD H28A H28A H 0 0 N N N 27.425 31.282 4.383  -2.765 2.994  0.993  H28A ILD 64 
ILD H28B H28B H 0 0 N N N 25.828 32.003 4.778  -2.030 2.489  2.533  H28B ILD 65 
ILD H30  H30  H 0 1 N N N 26.099 37.402 6.804  0.421  -0.241 -2.806 H30  ILD 66 
ILD H30A H30A H 0 0 N N N 26.694 35.745 7.162  -0.194 -1.849 -2.354 H30A ILD 67 
ILD H30B H30B H 0 0 N N N 27.857 37.107 7.026  -1.189 -0.402 -2.063 H30B ILD 68 
ILD H31  H31  H 0 1 N N N 26.077 36.247 2.418  3.397  -1.798 1.551  H31  ILD 69 
ILD H31A H31A H 0 0 N N N 26.541 37.789 1.590  2.959  -0.385 2.541  H31A ILD 70 
ILD H32  H32  H 0 1 N N N 26.488 35.890 0.005  0.994  -2.293 1.193  H32  ILD 71 
ILD H32A H32A H 0 0 N N N 28.152 36.542 0.187  1.389  -2.264 2.929  H32A ILD 72 
ILD H32B H32B H 0 0 N N N 27.691 35.012 1.009  0.556  -0.879 2.182  H32B ILD 73 
ILD H34  H34  H 0 1 N N N 32.348 39.066 4.710  7.188  -2.043 -0.190 H34  ILD 74 
ILD H34A H34A H 0 0 N N N 32.062 40.727 4.042  8.070  -0.778 0.699  H34A ILD 75 
ILD H35  H35  H 0 1 N N N 31.017 40.453 6.271  6.352  -0.910 2.518  H35  ILD 76 
ILD H35A H35A H 0 0 N N N 29.777 40.708 4.996  5.569  -2.249 1.643  H35A ILD 77 
ILD H35B H35B H 0 0 N N N 30.061 39.062 5.657  7.218  -2.447 2.283  H35B ILD 78 
ILD HO36 HO36 H 0 0 N N N 32.594 37.680 0.415  8.394  1.132  -2.099 HO36 ILD 79 
# 
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 
ILD C1  C2   DOUB Y N 1  
ILD C1  C6   SING Y N 2  
ILD C1  C9   SING N N 3  
ILD C2  C3   SING Y N 4  
ILD C3  C4   DOUB Y N 5  
ILD C4  C5   SING Y N 6  
ILD C5  C6   DOUB Y N 7  
ILD C7  C8   SING N N 8  
ILD C8  C9   SING N N 9  
ILD C8  N12  SING N N 10 
ILD C9  O10  SING N N 11 
ILD O10 C11  SING N N 12 
ILD C11 N12  SING N N 13 
ILD C11 O25  DOUB N N 14 
ILD N12 C13  SING N N 15 
ILD C13 C14  SING N N 16 
ILD C13 O26  DOUB N N 17 
ILD C14 C15  SING N N 18 
ILD C14 C27  SING N N 19 
ILD C15 C16  SING N N 20 
ILD C15 O29  SING N N 21 
ILD C16 C17  SING N N 22 
ILD C16 C30  SING N N 23 
ILD C17 C18  SING N N 24 
ILD C18 C19  SING N N 25 
ILD C18 O29  SING N N 26 
ILD C18 C31  SING N N 27 
ILD C19 C20  SING N N 28 
ILD C19 O33  SING N N 29 
ILD C20 C21  SING N N 30 
ILD C21 C22  SING N N 31 
ILD C22 C23  SING N N 32 
ILD C22 O33  SING N N 33 
ILD C22 C34  SING N N 34 
ILD C23 C24  SING N N 35 
ILD C23 O36  SING N N 36 
ILD C27 C28  SING N N 37 
ILD C31 C32  SING N N 38 
ILD C34 C35  SING N N 39 
ILD C2  H2   SING N N 40 
ILD C3  H3   SING N N 41 
ILD C4  H4   SING N N 42 
ILD C5  H5   SING N N 43 
ILD C6  H6   SING N N 44 
ILD C7  H7   SING N N 45 
ILD C7  H7A  SING N N 46 
ILD C7  H7B  SING N N 47 
ILD C8  H8   SING N N 48 
ILD C9  H9   SING N N 49 
ILD C14 H14  SING N N 50 
ILD C15 H15  SING N N 51 
ILD C16 H16  SING N N 52 
ILD C17 H17  SING N N 53 
ILD C17 H17A SING N N 54 
ILD C19 H19  SING N N 55 
ILD C20 H20  SING N N 56 
ILD C20 H20A SING N N 57 
ILD C21 H21  SING N N 58 
ILD C21 H21A SING N N 59 
ILD C23 H23  SING N N 60 
ILD C24 H24  SING N N 61 
ILD C24 H24A SING N N 62 
ILD C24 H24B SING N N 63 
ILD C27 H27  SING N N 64 
ILD C27 H27A SING N N 65 
ILD C28 H28  SING N N 66 
ILD C28 H28A SING N N 67 
ILD C28 H28B SING N N 68 
ILD C30 H30  SING N N 69 
ILD C30 H30A SING N N 70 
ILD C30 H30B SING N N 71 
ILD C31 H31  SING N N 72 
ILD C31 H31A SING N N 73 
ILD C32 H32  SING N N 74 
ILD C32 H32A SING N N 75 
ILD C32 H32B SING N N 76 
ILD C34 H34  SING N N 77 
ILD C34 H34A SING N N 78 
ILD C35 H35  SING N N 79 
ILD C35 H35A SING N N 80 
ILD C35 H35B SING N N 81 
ILD O36 HO36 SING N N 82 
# 
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 
ILD SMILES           ACDLabs              12.01 "O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC(C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C" 
ILD SMILES_CANONICAL CACTVS               3.370 "CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4" 
ILD SMILES           CACTVS               3.370 "CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4" 
ILD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C" 
ILD SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(C1C(CC(O1)(CC)C2CCC(O2)(CC)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C" 
ILD InChI            InChI                1.03  
"InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24-18(4)17-29(9-3,36-24)23-15-16-28(8-2,35-23)20(6)31/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,25+,28+,29-/m0/s1" 
ILD InChIKey         InChI                1.03  SYWOXCFBKCIFEM-VTYWIBJUSA-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 
ILD "SYSTEMATIC NAME" ACDLabs              12.01 "(4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one"   
ILD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R,5S)-3-[(2R)-2-[(2S,3S,5S)-5-ethyl-5-[(2R,5R)-5-ethyl-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-3-methyl-oxolan-2-yl]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-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 
ILD "Create component"     2011-04-13 PDBJ 
ILD "Modify aromatic_flag" 2011-06-04 RCSB 
ILD "Modify descriptor"    2011-06-04 RCSB 
# 
