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 #