data_0R2
# 
_chem_comp.id                                    0R2 
_chem_comp.name                                  "[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H31 Cl2 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-23 
_chem_comp.pdbx_modified_date                    2012-05-18 
_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                        520.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0R2 
_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        4ERE 
_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 
0R2 CL1 CL1 CL 0 0 N N N 6.817  24.561 22.694 2.258  -4.174 3.508  CL1 0R2 1  
0R2 C1  C1  C  0 1 Y N N 8.322  25.014 21.832 1.730  -2.913 2.438  C1  0R2 2  
0R2 C2  C2  C  0 1 Y N N 8.153  25.889 20.741 1.744  -3.117 1.069  C2  0R2 3  
0R2 C3  C3  C  0 1 Y N N 9.258  26.291 19.953 1.318  -2.115 0.217  C3  0R2 4  
0R2 C4  C4  C  0 1 Y N N 9.614  24.519 22.162 1.291  -1.707 2.953  C4  0R2 5  
0R2 C5  C5  C  0 1 Y N N 10.711 24.915 21.383 0.871  -0.703 2.100  C5  0R2 6  
0R2 C6  C6  C  0 1 Y N N 10.538 25.798 20.283 0.879  -0.910 0.733  C6  0R2 7  
0R2 C7  C7  C  0 1 N N S 11.756 26.273 19.486 0.416  0.183  -0.197 C7  0R2 8  
0R2 N1  N1  N  0 1 N N N 11.639 25.959 18.071 -0.992 0.463  0.054  N1  0R2 9  
0R2 C8  C8  C  0 1 N N S 11.276 24.580 17.788 -1.885 -0.672 0.300  C8  0R2 10 
0R2 C9  C9  C  0 1 N N N 12.812 24.120 17.449 -2.675 -0.970 -0.948 C9  0R2 11 
0R2 O4  O4  O  0 1 N N N 13.791 24.851 17.461 -2.509 -0.303 -1.942 O4  0R2 12 
0R2 C11 C11 C  0 1 N N N 11.922 26.818 17.034 -1.519 1.688  0.072  C11 0R2 13 
0R2 O1  O1  O  0 1 N N N 11.793 26.457 15.888 -2.714 1.796  0.251  O1  0R2 14 
0R2 C12 C12 C  0 1 N N R 12.482 28.239 17.352 -0.712 2.941  -0.116 C12 0R2 15 
0R2 C13 C13 C  0 1 N N N 11.360 29.264 17.103 -0.485 3.608  1.242  C13 0R2 16 
0R2 C14 C14 C  0 1 N N N 11.911 30.682 16.834 -1.806 4.064  1.805  C14 0R2 17 
0R2 O2  O2  O  0 1 N N N 11.895 31.522 17.684 -1.851 4.681  2.996  O2  0R2 18 
0R2 O3  O3  O  0 1 N N N 12.370 30.895 15.595 -2.825 3.876  1.183  O3  0R2 19 
0R2 C15 C15 C  0 1 N N N 13.099 28.290 18.736 0.640  2.599  -0.747 C15 0R2 20 
0R2 C16 C16 C  0 1 N N R 12.145 27.779 19.787 1.261  1.436  0.036  C16 0R2 21 
0R2 C17 C17 C  0 1 Y N N 12.563 28.052 21.229 2.668  1.195  -0.447 C17 0R2 22 
0R2 C18 C18 C  0 1 Y N N 13.919 27.998 21.612 3.727  1.288  0.435  C18 0R2 23 
0R2 C19 C19 C  0 1 Y N N 14.297 28.145 22.956 5.018  1.066  -0.008 C19 0R2 24 
0R2 C20 C20 C  0 1 Y N N 13.316 28.354 23.937 5.250  0.752  -1.333 C20 0R2 25 
0R2 C21 C21 C  0 1 Y N N 11.977 28.419 23.565 4.189  0.659  -2.217 C21 0R2 26 
0R2 CL2 CL2 CL 0 0 N N N 10.784 28.654 24.773 4.480  0.264  -3.883 CL2 0R2 27 
0R2 C22 C22 C  0 1 Y N N 11.590 28.279 22.240 2.898  0.875  -1.772 C22 0R2 28 
0R2 C10 C10 C  0 1 N N N 10.249 24.379 16.581 -2.844 -0.328 1.441  C10 0R2 29 
0R2 C23 C23 C  0 1 N N N 8.794  24.760 16.954 -2.115 0.524  2.482  C23 0R2 30 
0R2 O5  O5  O  0 1 N N N 12.817 22.739 17.172 -3.562 -1.977 -0.956 O5  0R2 31 
0R2 C24 C24 C  0 1 N N N 13.995 21.968 16.639 -4.287 -2.207 -2.193 C24 0R2 32 
0R2 C25 C25 C  0 1 N N N 13.447 20.559 16.520 -5.085 -0.953 -2.557 C25 0R2 33 
0R2 C26 C26 C  0 1 N N N 15.075 22.072 17.719 -3.296 -2.524 -3.314 C26 0R2 34 
0R2 C27 C27 C  0 1 N N N 14.229 22.570 15.244 -5.246 -3.386 -2.010 C27 0R2 35 
0R2 H1  H1  H  0 1 N N N 7.167  26.258 20.502 2.087  -4.058 0.666  H1  0R2 36 
0R2 H2  H2  H  0 1 N N N 9.124  26.961 19.117 1.329  -2.274 -0.851 H2  0R2 37 
0R2 H3  H3  H  0 1 N N N 9.748  23.849 22.999 1.276  -1.549 4.021  H3  0R2 38 
0R2 H4  H4  H  0 1 N N N 11.697 24.545 21.622 0.528  0.238  2.502  H4  0R2 39 
0R2 H5  H5  H  0 1 N N N 12.602 25.681 19.864 0.537  -0.147 -1.228 H5  0R2 40 
0R2 H6  H6  H  0 1 N N N 10.919 24.050 18.683 -1.294 -1.546 0.574  H6  0R2 41 
0R2 H7  H7  H  0 1 N N N 13.280 28.443 16.623 -1.253 3.626  -0.768 H7  0R2 42 
0R2 H8  H8  H  0 1 N N N 10.710 29.299 17.990 -0.026 2.893  1.926  H8  0R2 43 
0R2 H9  H9  H  0 1 N N N 10.773 28.941 16.231 0.174  4.467  1.119  H9  0R2 44 
0R2 H10 H10 H  0 1 N N N 12.251 32.331 17.337 -2.721 4.955  3.316  H10 0R2 45 
0R2 H11 H11 H  0 1 N N N 14.007 27.669 18.745 0.496  2.306  -1.787 H11 0R2 46 
0R2 H12 H12 H  0 1 N N N 13.365 29.331 18.971 1.298  3.467  -0.698 H12 0R2 47 
0R2 H13 H13 H  0 1 N N N 11.213 28.345 19.641 1.273  1.677  1.099  H13 0R2 48 
0R2 H14 H14 H  0 1 N N N 14.678 27.841 20.860 3.547  1.534  1.471  H14 0R2 49 
0R2 H15 H15 H  0 1 N N N 15.340 28.097 23.234 5.846  1.140  0.683  H15 0R2 50 
0R2 H16 H16 H  0 1 N N N 13.598 28.464 24.974 6.258  0.580  -1.679 H16 0R2 51 
0R2 H17 H17 H  0 1 N N N 10.545 28.343 21.976 2.069  0.798  -2.461 H17 0R2 52 
0R2 H18 H18 H  0 1 N N N 10.268 23.322 16.277 -3.693 0.230  1.046  H18 0R2 53 
0R2 H19 H19 H  0 1 N N N 10.571 25.008 15.738 -3.199 -1.247 1.908  H19 0R2 54 
0R2 H20 H20 H  0 1 N N N 8.138  24.600 16.085 -2.641 0.465  3.434  H20 0R2 55 
0R2 H21 H21 H  0 1 N N N 8.454  24.132 17.790 -1.097 0.154  2.606  H21 0R2 56 
0R2 H22 H22 H  0 1 N N N 8.757  25.818 17.251 -2.086 1.561  2.147  H22 0R2 57 
0R2 H23 H23 H  0 1 N N N 13.285 20.142 17.525 -4.402 -0.113 -2.687 H23 0R2 58 
0R2 H24 H24 H  0 1 N N N 12.492 20.582 15.974 -5.629 -1.126 -3.485 H24 0R2 59 
0R2 H25 H25 H  0 1 N N N 14.166 19.931 15.974 -5.791 -0.727 -1.758 H25 0R2 60 
0R2 H26 H26 H  0 1 N N N 14.722 21.585 18.640 -2.728 -3.418 -3.054 H26 0R2 61 
0R2 H27 H27 H  0 1 N N N 15.992 21.575 17.370 -3.840 -2.697 -4.242 H27 0R2 62 
0R2 H28 H28 H  0 1 N N N 15.288 23.132 17.924 -2.613 -1.685 -3.443 H28 0R2 63 
0R2 H29 H29 H  0 1 N N N 14.626 23.591 15.346 -5.952 -3.160 -1.212 H29 0R2 64 
0R2 H30 H30 H  0 1 N N N 14.951 21.949 14.693 -5.790 -3.559 -2.939 H30 0R2 65 
0R2 H31 H31 H  0 1 N N N 13.277 22.600 14.694 -4.678 -4.279 -1.751 H31 0R2 66 
# 
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 
0R2 C27 C24 SING N N 1  
0R2 O3  C14 DOUB N N 2  
0R2 O1  C11 DOUB N N 3  
0R2 C25 C24 SING N N 4  
0R2 C10 C23 SING N N 5  
0R2 C10 C8  SING N N 6  
0R2 C24 O5  SING N N 7  
0R2 C24 C26 SING N N 8  
0R2 C14 C13 SING N N 9  
0R2 C14 O2  SING N N 10 
0R2 C11 C12 SING N N 11 
0R2 C11 N1  SING N N 12 
0R2 C13 C12 SING N N 13 
0R2 O5  C9  SING N N 14 
0R2 C12 C15 SING N N 15 
0R2 C9  O4  DOUB N N 16 
0R2 C9  C8  SING N N 17 
0R2 C8  N1  SING N N 18 
0R2 N1  C7  SING N N 19 
0R2 C15 C16 SING N N 20 
0R2 C7  C16 SING N N 21 
0R2 C7  C6  SING N N 22 
0R2 C16 C17 SING N N 23 
0R2 C3  C6  DOUB Y N 24 
0R2 C3  C2  SING Y N 25 
0R2 C6  C5  SING Y N 26 
0R2 C2  C1  DOUB Y N 27 
0R2 C17 C18 DOUB Y N 28 
0R2 C17 C22 SING Y N 29 
0R2 C5  C4  DOUB Y N 30 
0R2 C18 C19 SING Y N 31 
0R2 C1  C4  SING Y N 32 
0R2 C1  CL1 SING N N 33 
0R2 C22 C21 DOUB Y N 34 
0R2 C19 C20 DOUB Y N 35 
0R2 C21 C20 SING Y N 36 
0R2 C21 CL2 SING N N 37 
0R2 C2  H1  SING N N 38 
0R2 C3  H2  SING N N 39 
0R2 C4  H3  SING N N 40 
0R2 C5  H4  SING N N 41 
0R2 C7  H5  SING N N 42 
0R2 C8  H6  SING N N 43 
0R2 C12 H7  SING N N 44 
0R2 C13 H8  SING N N 45 
0R2 C13 H9  SING N N 46 
0R2 O2  H10 SING N N 47 
0R2 C15 H11 SING N N 48 
0R2 C15 H12 SING N N 49 
0R2 C16 H13 SING N N 50 
0R2 C18 H14 SING N N 51 
0R2 C19 H15 SING N N 52 
0R2 C20 H16 SING N N 53 
0R2 C22 H17 SING N N 54 
0R2 C10 H18 SING N N 55 
0R2 C10 H19 SING N N 56 
0R2 C23 H20 SING N N 57 
0R2 C23 H21 SING N N 58 
0R2 C23 H22 SING N N 59 
0R2 C25 H23 SING N N 60 
0R2 C25 H24 SING N N 61 
0R2 C25 H25 SING N N 62 
0R2 C26 H26 SING N N 63 
0R2 C26 H27 SING N N 64 
0R2 C26 H28 SING N N 65 
0R2 C27 H29 SING N N 66 
0R2 C27 H30 SING N N 67 
0R2 C27 H31 SING N N 68 
# 
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 
0R2 SMILES           ACDLabs              12.01 "O=C(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC"                                                                                                                                  
0R2 InChI            InChI                1.03  "InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1" 
0R2 InChIKey         InChI                1.03  ZEMLYWMOSZRCQL-UWSZBUKDSA-N                                                                                                                                                                           
0R2 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C"                                                                                                                 
0R2 SMILES           CACTVS               3.370 "CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C"                                                                                                                      
0R2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl"                                                                                                               
0R2 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl"                                                                                                                                  
# 
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 
0R2 "SYSTEMATIC NAME" ACDLabs              12.01 "[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid"                                          
0R2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0R2 "Create component" 2012-04-23 RCSB 
# 
