data_I63 # _chem_comp.id I63 _chem_comp.name "{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H41 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-28 _chem_comp.pdbx_modified_date 2012-05-11 _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 583.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I63 _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 4DRK _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 I63 O42 O42 O 0 1 N N N 13.175 -15.540 29.898 4.143 -7.043 -0.164 O42 I63 1 I63 C40 C40 C 0 1 N N N 13.387 -15.800 28.698 3.302 -6.117 -0.649 C40 I63 2 I63 O41 O41 O 0 1 N N N 12.527 -15.717 27.791 2.923 -6.186 -1.794 O41 I63 3 I63 C39 C39 C 0 1 N N N 14.751 -16.298 28.277 2.829 -4.991 0.234 C39 I63 4 I63 O38 O38 O 0 1 N N N 15.730 -16.068 29.294 1.948 -4.143 -0.505 O38 I63 5 I63 C26 C26 C 0 1 Y N N 16.328 -14.852 29.481 1.429 -3.071 0.150 C26 I63 6 I63 C25 C25 C 0 1 Y N N 17.368 -14.827 30.401 0.567 -2.206 -0.508 C25 I63 7 I63 C27 C27 C 0 1 Y N N 15.945 -13.684 28.813 1.756 -2.844 1.479 C27 I63 8 I63 C28 C28 C 0 1 Y N N 16.612 -12.474 29.072 1.227 -1.754 2.142 C28 I63 9 I63 C29 C29 C 0 1 Y N N 17.660 -12.432 29.989 0.372 -0.890 1.483 C29 I63 10 I63 C24 C24 C 0 1 Y N N 18.031 -13.607 30.664 0.040 -1.117 0.161 C24 I63 11 I63 C15 C15 C 0 1 N N R 19.203 -13.517 31.595 -0.897 -0.177 -0.553 C15 I63 12 I63 C16 C16 C 0 1 N N N 18.936 -14.085 32.990 -2.341 -0.510 -0.173 C16 I63 13 I63 C17 C17 C 0 1 N N N 18.185 -13.088 33.854 -3.297 0.360 -0.990 C17 I63 14 I63 C18 C18 C 0 1 Y N N 19.063 -11.990 34.432 -4.720 0.032 -0.616 C18 I63 15 I63 C23 C23 C 0 1 Y N N 18.991 -10.671 33.958 -5.400 -0.961 -1.296 C23 I63 16 I63 C22 C22 C 0 1 Y N N 19.779 -9.643 34.494 -6.706 -1.265 -0.957 C22 I63 17 I63 C21 C21 C 0 1 Y N N 20.690 -9.930 35.525 -7.334 -0.576 0.067 C21 I63 18 I63 O34 O34 O 0 1 N N N 21.525 -9.029 36.151 -8.618 -0.874 0.402 O34 I63 19 I63 C35 C35 C 0 1 N N N 21.307 -7.631 35.879 -9.259 -1.911 -0.344 C35 I63 20 I63 C20 C20 C 0 1 Y N N 20.746 -11.249 35.991 -6.649 0.423 0.752 C20 I63 21 I63 O36 O36 O 0 1 N N N 21.643 -11.474 36.999 -7.261 1.103 1.759 O36 I63 22 I63 C37 C37 C 0 1 N N N 21.639 -12.682 37.800 -6.497 2.115 2.418 C37 I63 23 I63 C19 C19 C 0 1 Y N N 19.973 -12.280 35.464 -5.339 0.720 0.411 C19 I63 24 I63 O1 O1 O 0 1 N N N 20.140 -14.406 30.950 -0.598 1.190 -0.166 O1 I63 25 I63 C1 C1 C 0 1 N N N 21.490 -14.006 30.851 0.304 1.850 -0.909 C1 I63 26 I63 O2 O2 O 0 1 N N N 21.844 -12.975 31.341 0.826 1.304 -1.852 O2 I63 27 I63 C2 C2 C 0 1 N N S 22.442 -15.000 30.230 0.665 3.273 -0.568 C2 I63 28 I63 N7 N7 N 0 1 N N N 21.786 -16.183 29.639 2.070 3.336 -0.142 N7 I63 29 I63 C6 C6 C 0 1 N N N 20.979 -15.947 28.390 2.677 4.652 0.098 C6 I63 30 I63 C5 C5 C 0 1 N N N 21.798 -15.142 27.338 2.474 5.523 -1.146 C5 I63 31 I63 C4 C4 C 0 1 N N N 22.424 -13.882 27.940 0.984 5.572 -1.492 C4 I63 32 I63 C3 C3 C 0 1 N N N 23.271 -14.287 29.156 0.482 4.160 -1.804 C3 I63 33 I63 C8 C8 C 0 1 N N N 21.928 -17.384 30.246 2.788 2.208 0.027 C8 I63 34 I63 O3 O3 O 0 1 N N N 22.630 -17.545 31.266 2.317 1.136 -0.294 O3 I63 35 I63 C9 C9 C 0 1 N N N 21.274 -18.619 29.696 4.159 2.276 0.607 C9 I63 36 I63 O4 O4 O 0 1 N N N 21.813 -19.208 28.760 4.569 3.315 1.066 O4 I63 37 I63 C10 C10 C 0 1 N N N 20.058 -19.220 30.399 5.034 1.049 0.620 C10 I63 38 I63 C13 C13 C 0 1 N N N 19.229 -20.061 29.428 4.348 -0.058 1.423 C13 I63 39 I63 C14 C14 C 0 1 N N N 19.262 -18.117 31.132 5.263 0.570 -0.815 C14 I63 40 I63 C11 C11 C 0 1 N N N 20.569 -20.179 31.487 6.379 1.389 1.265 C11 I63 41 I63 C12 C12 C 0 1 N N N 19.513 -20.700 32.428 7.267 0.143 1.279 C12 I63 42 I63 H1 H1 H 0 1 N N N 12.270 -15.273 30.010 4.418 -7.746 -0.768 H1 I63 43 I63 H2 H2 H 0 1 N N N 14.691 -17.378 28.076 2.301 -5.401 1.095 H2 I63 44 I63 H3 H3 H 0 1 N N N 15.057 -15.771 27.361 3.688 -4.413 0.576 H3 I63 45 I63 H4 H4 H 0 1 N N N 17.667 -15.731 30.910 0.308 -2.383 -1.541 H4 I63 46 I63 H5 H5 H 0 1 N N N 15.136 -13.712 28.098 2.424 -3.518 1.994 H5 I63 47 I63 H6 H6 H 0 1 N N N 16.311 -11.573 28.558 1.481 -1.577 3.177 H6 I63 48 I63 H7 H7 H 0 1 N N N 18.182 -11.506 30.179 -0.041 -0.039 2.004 H7 I63 49 I63 H8 H8 H 0 1 N N N 19.585 -12.487 31.658 -0.770 -0.286 -1.630 H8 I63 50 I63 H9 H9 H 0 1 N N N 18.335 -15.002 32.895 -2.538 -1.562 -0.382 H9 I63 51 I63 H10 H10 H 0 1 N N N 19.896 -14.324 33.470 -2.491 -0.317 0.889 H10 I63 52 I63 H11 H11 H 0 1 N N N 17.402 -12.618 33.240 -3.100 1.411 -0.782 H11 I63 53 I63 H12 H12 H 0 1 N N N 17.719 -13.634 34.688 -3.147 0.166 -2.053 H12 I63 54 I63 H13 H13 H 0 1 N N N 18.307 -10.441 33.155 -4.911 -1.499 -2.095 H13 I63 55 I63 H14 H14 H 0 1 N N N 19.687 -8.635 34.117 -7.236 -2.040 -1.490 H14 I63 56 I63 H15 H15 H 0 1 N N N 22.038 -7.030 36.439 -10.276 -2.048 0.024 H15 I63 57 I63 H16 H16 H 0 1 N N N 21.428 -7.444 34.802 -9.288 -1.635 -1.398 H16 I63 58 I63 H17 H17 H 0 1 N N N 20.289 -7.352 36.188 -8.702 -2.841 -0.226 H17 I63 59 I63 H18 H18 H 0 1 N N N 22.449 -12.633 38.542 -7.102 2.577 3.197 H18 I63 60 I63 H19 H19 H 0 1 N N N 20.673 -12.775 38.317 -5.609 1.666 2.865 H19 I63 61 I63 H20 H20 H 0 1 N N N 21.792 -13.555 37.148 -6.196 2.872 1.694 H20 I63 62 I63 H21 H21 H 0 1 N N N 20.071 -13.287 35.842 -4.804 1.492 0.944 H21 I63 63 I63 H22 H22 H 0 1 N N N 23.134 -15.342 31.014 0.023 3.630 0.237 H22 I63 64 I63 H23 H23 H 0 1 N N N 20.072 -15.381 28.650 2.199 5.124 0.957 H23 I63 65 I63 H24 H24 H 0 1 N N N 20.694 -16.917 27.958 3.743 4.533 0.294 H24 I63 66 I63 H25 H25 H 0 1 N N N 21.129 -14.848 26.516 2.835 6.532 -0.947 H25 I63 67 I63 H26 H26 H 0 1 N N N 22.600 -15.784 26.945 3.029 5.096 -1.982 H26 I63 68 I63 H27 H27 H 0 1 N N N 23.063 -13.391 27.191 0.428 5.975 -0.646 H27 I63 69 I63 H28 H28 H 0 1 N N N 21.630 -13.189 28.256 0.835 6.211 -2.362 H28 I63 70 I63 H29 H29 H 0 1 N N N 24.072 -14.963 28.820 1.054 3.745 -2.634 H29 I63 71 I63 H30 H30 H 0 1 N N N 23.715 -13.382 29.595 -0.574 4.201 -2.073 H30 I63 72 I63 H31 H31 H 0 1 N N N 18.361 -20.482 29.956 3.390 -0.299 0.964 H31 I63 73 I63 H32 H32 H 0 1 N N N 18.882 -19.427 28.599 4.981 -0.945 1.433 H32 I63 74 I63 H33 H33 H 0 1 N N N 19.848 -20.879 29.030 4.185 0.283 2.446 H33 I63 75 I63 H34 H34 H 0 1 N N N 19.934 -17.565 31.806 5.752 1.359 -1.388 H34 I63 76 I63 H35 H35 H 0 1 N N N 18.832 -17.423 30.394 5.896 -0.317 -0.805 H35 I63 77 I63 H36 H36 H 0 1 N N N 18.452 -18.577 31.718 4.305 0.329 -1.275 H36 I63 78 I63 H37 H37 H 0 1 N N N 21.037 -21.041 30.989 6.868 2.177 0.693 H37 I63 79 I63 H38 H38 H 0 1 N N N 21.324 -19.646 32.084 6.216 1.730 2.287 H38 I63 80 I63 H39 H39 H 0 1 N N N 19.977 -21.373 33.164 7.430 -0.198 0.256 H39 I63 81 I63 H40 H40 H 0 1 N N N 19.039 -19.856 32.951 8.226 0.385 1.738 H40 I63 82 I63 H41 H41 H 0 1 N N N 18.752 -21.251 31.856 6.778 -0.646 1.851 H41 I63 83 # 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 I63 C5 C4 SING N N 1 I63 C5 C6 SING N N 2 I63 O41 C40 DOUB N N 3 I63 C4 C3 SING N N 4 I63 C39 C40 SING N N 5 I63 C39 O38 SING N N 6 I63 C6 N7 SING N N 7 I63 C40 O42 SING N N 8 I63 O4 C9 DOUB N N 9 I63 C27 C28 DOUB Y N 10 I63 C27 C26 SING Y N 11 I63 C28 C29 SING Y N 12 I63 C3 C2 SING N N 13 I63 O38 C26 SING N N 14 I63 C13 C10 SING N N 15 I63 C26 C25 DOUB Y N 16 I63 N7 C2 SING N N 17 I63 N7 C8 SING N N 18 I63 C9 C8 SING N N 19 I63 C9 C10 SING N N 20 I63 C29 C24 DOUB Y N 21 I63 C2 C1 SING N N 22 I63 C8 O3 DOUB N N 23 I63 C10 C14 SING N N 24 I63 C10 C11 SING N N 25 I63 C25 C24 SING Y N 26 I63 C24 C15 SING N N 27 I63 C1 O1 SING N N 28 I63 C1 O2 DOUB N N 29 I63 O1 C15 SING N N 30 I63 C11 C12 SING N N 31 I63 C15 C16 SING N N 32 I63 C16 C17 SING N N 33 I63 C17 C18 SING N N 34 I63 C23 C18 DOUB Y N 35 I63 C23 C22 SING Y N 36 I63 C18 C19 SING Y N 37 I63 C22 C21 DOUB Y N 38 I63 C19 C20 DOUB Y N 39 I63 C21 C20 SING Y N 40 I63 C21 O34 SING N N 41 I63 C35 O34 SING N N 42 I63 C20 O36 SING N N 43 I63 O36 C37 SING N N 44 I63 O42 H1 SING N N 45 I63 C39 H2 SING N N 46 I63 C39 H3 SING N N 47 I63 C25 H4 SING N N 48 I63 C27 H5 SING N N 49 I63 C28 H6 SING N N 50 I63 C29 H7 SING N N 51 I63 C15 H8 SING N N 52 I63 C16 H9 SING N N 53 I63 C16 H10 SING N N 54 I63 C17 H11 SING N N 55 I63 C17 H12 SING N N 56 I63 C23 H13 SING N N 57 I63 C22 H14 SING N N 58 I63 C35 H15 SING N N 59 I63 C35 H16 SING N N 60 I63 C35 H17 SING N N 61 I63 C37 H18 SING N N 62 I63 C37 H19 SING N N 63 I63 C37 H20 SING N N 64 I63 C19 H21 SING N N 65 I63 C2 H22 SING N N 66 I63 C6 H23 SING N N 67 I63 C6 H24 SING N N 68 I63 C5 H25 SING N N 69 I63 C5 H26 SING N N 70 I63 C4 H27 SING N N 71 I63 C4 H28 SING N N 72 I63 C3 H29 SING N N 73 I63 C3 H30 SING N N 74 I63 C13 H31 SING N N 75 I63 C13 H32 SING N N 76 I63 C13 H33 SING N N 77 I63 C14 H34 SING N N 78 I63 C14 H35 SING N N 79 I63 C14 H36 SING N N 80 I63 C11 H37 SING N N 81 I63 C11 H38 SING N N 82 I63 C12 H39 SING N N 83 I63 C12 H40 SING N N 84 I63 C12 H41 SING N N 85 # 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 I63 SMILES ACDLabs 12.01 "O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3" I63 InChI InChI 1.03 "InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1" I63 InChIKey InChI 1.03 CKUAMXWZIHXZJC-LOSJGSFVSA-N I63 SMILES_CANONICAL CACTVS 3.370 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3" I63 SMILES CACTVS 3.370 "CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3" I63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O" I63 SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O" # 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 I63 "SYSTEMATIC NAME" ACDLabs 12.01 "{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid" I63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-2-yl]carbonyloxy-propyl]phenoxy]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 I63 "Create component" 2012-02-28 RCSB #