data_35S # _chem_comp.id 35S _chem_comp.name "{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H32 Cl2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-20 _chem_comp.pdbx_modified_date 2014-07-11 _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 551.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 35S _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 4QO4 _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 35S CL1 CL1 CL 0 0 N N N 13.744 -10.927 17.296 -2.131 4.607 2.883 CL1 35S 1 35S C9 C9 C 0 1 Y N N 12.059 -11.027 17.348 -1.633 3.256 1.911 C9 35S 2 35S C24 C24 C 0 1 Y N N 11.466 -11.910 18.247 -1.605 1.985 2.456 C24 35S 3 35S C25 C25 C 0 1 Y N N 10.065 -11.964 18.292 -1.209 0.910 1.682 C25 35S 4 35S C27 C27 C 0 1 Y N N 11.332 -10.197 16.486 -1.271 3.451 0.590 C27 35S 5 35S C28 C28 C 0 1 Y N N 9.926 -10.266 16.544 -0.875 2.375 -0.183 C28 35S 6 35S C6 C6 C 0 1 Y N N 9.298 -11.146 17.448 -0.841 1.106 0.364 C6 35S 7 35S C7 C7 C 0 1 N N S 7.801 -11.188 17.540 -0.409 -0.066 -0.479 C7 35S 8 35S N2 N2 N 0 1 N N N 7.105 -12.423 17.036 0.759 -0.692 0.127 N2 35S 9 35S C8 C8 C 0 1 N N S 7.633 -13.103 15.845 1.790 0.183 0.693 C8 35S 10 35S C11 C11 C 0 1 N N N 5.956 -12.911 17.604 0.948 -2.010 0.201 C11 35S 11 35S O1 O1 O 0 1 N N N 5.323 -13.814 17.075 1.980 -2.415 0.693 O1 35S 12 35S C12 C12 C 0 1 N N R 5.405 -12.326 18.908 -0.048 -3.019 -0.293 C12 35S 13 35S C13 C13 C 0 1 N N N 5.894 -13.164 20.107 -0.806 -3.610 0.897 C13 35S 14 35S C14 C14 C 0 1 N N N 5.175 -12.797 21.380 0.169 -4.280 1.830 C14 35S 15 35S O2 O2 O 0 1 N N N 5.364 -11.858 22.115 -0.273 -4.872 2.951 O2 35S 16 35S O3 O3 O 0 1 N N N 4.233 -13.761 21.554 1.349 -4.285 1.570 O3 35S 17 35S C15 C15 C 0 1 N N N 5.787 -10.883 19.116 -1.041 -2.348 -1.246 C15 35S 18 35S C16 C16 C 0 1 N N R 7.256 -10.614 18.879 -1.561 -1.067 -0.580 C16 35S 19 35S C17 C17 C 0 1 Y N N 7.619 -9.162 19.114 -2.670 -0.479 -1.413 C17 35S 20 35S C18 C18 C 0 1 Y N N 6.866 -8.117 18.538 -2.432 -0.120 -2.727 C18 35S 21 35S C19 C19 C 0 1 Y N N 7.235 -6.759 18.713 -3.450 0.419 -3.492 C19 35S 22 35S C20 C20 C 0 1 Y N N 8.363 -6.427 19.469 -4.706 0.599 -2.943 C20 35S 23 35S C21 C21 C 0 1 Y N N 9.106 -7.468 20.042 -4.944 0.240 -1.629 C21 35S 24 35S CL2 CL2 CL 0 0 N N N 10.502 -7.112 20.964 -6.522 0.466 -0.939 CL2 35S 25 35S C22 C22 C 0 1 Y N N 8.754 -8.820 19.882 -3.927 -0.305 -0.865 C22 35S 26 35S C10 C10 C 0 1 N N N 7.714 -14.631 15.909 2.380 -0.469 1.945 C10 35S 27 35S C23 C23 C 0 1 N N N 8.782 -15.127 16.879 1.265 -1.153 2.738 C23 35S 28 35S C26 C26 C 0 1 N N N 3.866 -12.272 18.767 0.687 -4.139 -1.032 C26 35S 29 35S C29 C29 C 0 1 Y N N 5.907 -10.687 13.582 4.898 1.362 -0.876 C29 35S 30 35S C30 C30 C 0 1 Y N N 5.572 -11.429 12.441 4.867 0.799 -2.139 C30 35S 31 35S C31 C31 C 0 1 Y N N 5.909 -12.786 12.395 3.791 0.002 -2.497 C31 35S 32 35S C4 C4 C 0 1 Y N N 6.574 -13.400 13.471 2.782 -0.200 -1.568 C4 35S 33 35S C5 C5 C 0 1 Y N N 6.889 -12.596 14.596 2.881 0.395 -0.325 C5 35S 34 35S N1 N1 N 0 1 Y N N 6.552 -11.283 14.621 3.923 1.143 -0.016 N1 35S 35 35S C1 C1 C 0 1 N N N 5.333 -8.617 14.970 7.437 1.877 -1.050 C1 35S 36 35S C2 C2 C 0 1 N N N 6.529 -8.272 14.154 6.692 3.112 -1.558 C2 35S 37 35S C3 C3 C 0 1 N N N 5.521 -9.222 13.622 6.063 2.230 -0.476 C3 35S 38 35S H1 H1 H 0 1 N N N 12.067 -12.535 18.891 -1.892 1.832 3.486 H1 35S 39 35S H2 H2 H 0 1 N N N 9.575 -12.638 18.979 -1.186 -0.082 2.108 H2 35S 40 35S H3 H3 H 0 1 N N N 11.831 -9.528 15.801 -1.296 4.442 0.163 H3 35S 41 35S H4 H4 H 0 1 N N N 9.328 -9.643 15.895 -0.592 2.527 -1.214 H4 35S 42 35S H5 H5 H 0 1 N N N 7.491 -10.422 16.814 -0.148 0.285 -1.478 H5 35S 43 35S H6 H6 H 0 1 N N N 8.671 -12.757 15.729 1.347 1.143 0.957 H6 35S 44 35S H7 H7 H 0 1 N N N 5.717 -14.228 19.893 -1.327 -2.813 1.428 H7 35S 45 35S H8 H8 H 0 1 N N N 6.972 -12.992 20.245 -1.529 -4.343 0.540 H8 35S 46 35S H9 H9 H 0 1 N N N 4.751 -11.894 22.840 0.389 -5.289 3.518 H9 35S 47 35S H10 H10 H 0 1 N N N 5.543 -10.603 20.151 -0.540 -2.098 -2.181 H10 35S 48 35S H11 H11 H 0 1 N N N 5.202 -10.263 18.421 -1.873 -3.023 -1.444 H11 35S 49 35S H12 H12 H 0 1 N N N 7.785 -11.176 19.663 -1.934 -1.297 0.417 H12 35S 50 35S H13 H13 H 0 1 N N N 5.991 -8.356 17.952 -1.451 -0.260 -3.156 H13 35S 51 35S H14 H14 H 0 1 N N N 6.642 -5.978 18.260 -3.264 0.699 -4.518 H14 35S 52 35S H15 H15 H 0 1 N N N 8.654 -5.396 19.608 -5.501 1.021 -3.541 H15 35S 53 35S H16 H16 H 0 1 N N N 9.349 -9.594 20.344 -4.114 -0.589 0.160 H16 35S 54 35S H17 H17 H 0 1 N N N 6.738 -15.021 16.232 3.125 -1.209 1.653 H17 35S 55 35S H18 H18 H 0 1 N N N 7.947 -15.013 14.904 2.851 0.295 2.564 H18 35S 56 35S H19 H19 H 0 1 N N N 8.793 -16.227 16.882 1.574 -1.263 3.778 H19 35S 57 35S H20 H20 H 0 1 N N N 9.767 -14.751 16.563 0.361 -0.546 2.691 H20 35S 58 35S H21 H21 H 0 1 N N N 8.557 -14.760 17.891 1.066 -2.136 2.312 H21 35S 59 35S H22 H22 H 0 1 N N N 3.427 -11.856 19.686 1.389 -4.623 -0.353 H22 35S 60 35S H23 H23 H 0 1 N N N 3.598 -11.634 17.912 -0.035 -4.872 -1.391 H23 35S 61 35S H24 H24 H 0 1 N N N 3.477 -13.288 18.602 1.231 -3.720 -1.879 H24 35S 62 35S H25 H25 H 0 1 N N N 5.062 -10.961 11.612 5.671 0.979 -2.837 H25 35S 63 35S H26 H26 H 0 1 N N N 5.655 -13.369 11.522 3.740 -0.450 -3.476 H26 35S 64 35S H27 H27 H 0 1 N N N 6.836 -14.447 13.442 1.928 -0.815 -1.813 H27 35S 65 35S H28 H28 H 0 1 N N N 4.543 -7.869 15.133 7.498 1.016 -1.716 H28 35S 66 35S H29 H29 H 0 1 N N N 5.442 -9.237 15.872 8.306 2.040 -0.412 H29 35S 67 35S H30 H30 H 0 1 N N N 7.523 -8.636 14.454 7.069 4.088 -1.254 H30 35S 68 35S H31 H31 H 0 1 N N N 6.624 -7.268 13.715 6.262 3.065 -2.559 H31 35S 69 35S H32 H32 H 0 1 N N N 4.866 -8.862 12.815 6.028 2.626 0.539 H32 35S 70 # 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 35S C31 C30 DOUB Y N 1 35S C31 C4 SING Y N 2 35S C30 C29 SING Y N 3 35S C4 C5 DOUB Y N 4 35S C29 C3 SING N N 5 35S C29 N1 DOUB Y N 6 35S C3 C2 SING N N 7 35S C3 C1 SING N N 8 35S C2 C1 SING N N 9 35S C5 N1 SING Y N 10 35S C5 C8 SING N N 11 35S C8 C10 SING N N 12 35S C8 N2 SING N N 13 35S C10 C23 SING N N 14 35S C27 C28 DOUB Y N 15 35S C27 C9 SING Y N 16 35S C28 C6 SING Y N 17 35S N2 C7 SING N N 18 35S N2 C11 SING N N 19 35S O1 C11 DOUB N N 20 35S CL1 C9 SING N N 21 35S C9 C24 DOUB Y N 22 35S C6 C7 SING N N 23 35S C6 C25 DOUB Y N 24 35S C7 C16 SING N N 25 35S C11 C12 SING N N 26 35S C24 C25 SING Y N 27 35S C18 C19 DOUB Y N 28 35S C18 C17 SING Y N 29 35S C19 C20 SING Y N 30 35S C26 C12 SING N N 31 35S C16 C17 SING N N 32 35S C16 C15 SING N N 33 35S C12 C15 SING N N 34 35S C12 C13 SING N N 35 35S C17 C22 DOUB Y N 36 35S C20 C21 DOUB Y N 37 35S C22 C21 SING Y N 38 35S C21 CL2 SING N N 39 35S C13 C14 SING N N 40 35S C14 O3 DOUB N N 41 35S C14 O2 SING N N 42 35S C24 H1 SING N N 43 35S C25 H2 SING N N 44 35S C27 H3 SING N N 45 35S C28 H4 SING N N 46 35S C7 H5 SING N N 47 35S C8 H6 SING N N 48 35S C13 H7 SING N N 49 35S C13 H8 SING N N 50 35S O2 H9 SING N N 51 35S C15 H10 SING N N 52 35S C15 H11 SING N N 53 35S C16 H12 SING N N 54 35S C18 H13 SING N N 55 35S C19 H14 SING N N 56 35S C20 H15 SING N N 57 35S C22 H16 SING N N 58 35S C10 H17 SING N N 59 35S C10 H18 SING N N 60 35S C23 H19 SING N N 61 35S C23 H20 SING N N 62 35S C23 H21 SING N N 63 35S C26 H22 SING N N 64 35S C26 H23 SING N N 65 35S C26 H24 SING N N 66 35S C30 H25 SING N N 67 35S C31 H26 SING N N 68 35S C4 H27 SING N N 69 35S C1 H28 SING N N 70 35S C1 H29 SING N N 71 35S C2 H30 SING N N 72 35S C2 H31 SING N N 73 35S C3 H32 SING N N 74 # 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 35S SMILES ACDLabs 12.01 "O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C" 35S InChI InChI 1.03 "InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1" 35S InChIKey InChI 1.03 QHQNRLZCHQCYRC-IEPITWRRSA-N 35S SMILES_CANONICAL CACTVS 3.385 "CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5" 35S SMILES CACTVS 3.385 "CC[CH](N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5" 35S SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](c1cccc(n1)C2CC2)N3[C@@H]([C@H](C[C@](C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl" 35S SMILES "OpenEye OEToolkits" 1.7.6 "CCC(c1cccc(n1)C2CC2)N3C(C(CC(C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)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 35S "SYSTEMATIC NAME" ACDLabs 12.01 "{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid" 35S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-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 35S "Create component" 2014-06-20 RCSB 35S "Initial release" 2014-07-16 RCSB #