data_3UD # _chem_comp.id 3UD _chem_comp.name "4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H41 Cl2 F N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-03 _chem_comp.pdbx_modified_date 2014-11-28 _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 747.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UD _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 4WT2 _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 3UD C34 C1 C 0 1 N N N 12.427 -31.944 -0.623 7.094 3.598 -0.010 C34 3UD 1 3UD O5 O1 O 0 1 N N N 11.349 -32.858 -0.762 7.607 2.264 -0.034 O5 3UD 2 3UD C31 C2 C 0 1 Y N N 10.188 -32.363 -1.294 6.816 1.290 0.481 C31 3UD 3 3UD C32 C3 C 0 1 Y N N 10.068 -31.034 -1.728 5.572 1.606 0.999 C32 3UD 4 3UD C30 C4 C 0 1 Y N N 9.095 -33.224 -1.402 7.252 -0.045 0.486 C30 3UD 5 3UD C33 C5 C 0 1 N N N 9.202 -34.675 -0.936 8.571 -0.393 -0.067 C33 3UD 6 3UD O7 O2 O 0 1 N N N 8.569 -35.003 0.088 8.987 -1.675 -0.061 O7 3UD 7 3UD O6 O3 O 0 1 N N N 9.916 -35.447 -1.609 9.284 0.476 -0.530 O6 3UD 8 3UD C29 C6 C 0 1 Y N N 7.897 -32.767 -1.938 6.429 -1.042 1.019 C29 3UD 9 3UD C28 C7 C 0 1 Y N N 7.785 -31.446 -2.368 5.206 -0.718 1.532 C28 3UD 10 3UD C27 C8 C 0 1 Y N N 8.860 -30.565 -2.267 4.766 0.604 1.524 C27 3UD 11 3UD N2 N1 N 0 1 N N N 8.653 -29.306 -2.721 3.516 0.923 2.051 N2 3UD 12 3UD C20 C9 C 0 1 N N N 9.423 -28.230 -2.498 2.487 0.062 1.915 C20 3UD 13 3UD O2 O4 O 0 1 N N N 10.428 -28.189 -1.795 2.669 -1.024 1.408 O2 3UD 14 3UD C19 C10 C 0 1 N N N 8.948 -26.957 -3.222 1.112 0.450 2.393 C19 3UD 15 3UD C18 C11 C 0 1 N N R 8.335 -25.893 -2.327 0.136 -0.697 2.122 C18 3UD 16 3UD C5 C12 C 0 1 N N N 9.403 -25.192 -1.477 -1.261 -0.301 2.608 C5 3UD 17 3UD C26 C13 C 0 1 N N N 7.289 -26.513 -1.386 0.600 -1.947 2.872 C26 3UD 18 3UD C17 C14 C 0 1 N N N 7.581 -24.880 -3.202 0.101 -0.985 0.648 C17 3UD 19 3UD O1 O5 O 0 1 N N N 6.510 -25.226 -3.696 1.018 -1.614 0.165 O1 3UD 20 3UD N1 N2 N 0 1 N N N 8.097 -23.609 -3.490 -0.884 -0.586 -0.157 N1 3UD 21 3UD C11 C15 C 0 1 N N S 7.269 -22.616 -4.205 -0.769 -0.891 -1.585 C11 3UD 22 3UD C12 C16 C 0 1 N N N 6.944 -23.010 -5.643 0.494 -0.236 -2.147 C12 3UD 23 3UD C35 C17 C 0 1 N N N 6.465 -21.836 -6.503 0.793 -0.438 -3.634 C35 3UD 24 3UD C36 C18 C 0 1 N N N 7.856 -22.427 -6.721 0.312 0.924 -3.127 C36 3UD 25 3UD C13 C19 C 0 1 N N N 5.982 -22.393 -3.384 -0.687 -2.407 -1.778 C13 3UD 26 3UD S1 S1 S 0 1 N N N 6.251 -21.773 -1.687 -2.245 -3.170 -1.247 S1 3UD 27 3UD O3 O6 O 0 1 N N N 6.983 -20.483 -1.770 -2.390 -2.976 0.153 O3 3UD 28 3UD O4 O7 O 0 1 N N N 6.978 -22.787 -0.857 -3.281 -2.737 -2.118 O4 3UD 29 3UD C14 C20 C 0 1 N N N 4.629 -21.523 -0.897 -1.926 -4.928 -1.558 C14 3UD 30 3UD C16 C21 C 0 1 N N N 3.829 -20.544 -1.756 -1.630 -5.138 -3.044 C16 3UD 31 3UD C37 C22 C 0 1 N N N 3.947 -22.895 -0.818 -0.723 -5.383 -0.729 C37 3UD 32 3UD C15 C23 C 0 1 N N N 4.865 -20.938 0.502 -3.156 -5.747 -1.162 C15 3UD 33 3UD C2 C24 C 0 1 N N S 9.359 -23.112 -2.916 -2.068 0.134 0.295 C2 3UD 34 3UD C1 C25 C 0 1 Y N N 10.207 -22.323 -3.946 -2.405 1.213 -0.702 C1 3UD 35 3UD C25 C26 C 0 1 Y N N 10.722 -22.940 -5.083 -1.394 1.948 -1.292 C25 3UD 36 3UD C24 C27 C 0 1 Y N N 11.490 -22.191 -5.959 -1.703 2.935 -2.212 C24 3UD 37 3UD F1 F1 F 0 1 N N N 11.952 -22.815 -7.052 -0.716 3.654 -2.790 F1 3UD 38 3UD C23 C28 C 0 1 Y N N 11.761 -20.849 -5.707 -3.026 3.186 -2.540 C23 3UD 39 3UD CL2 CL1 CL 0 0 N N N 12.763 -19.921 -6.779 -3.416 4.423 -3.694 CL2 3UD 40 3UD C22 C29 C 0 1 Y N N 11.260 -20.232 -4.576 -4.036 2.449 -1.947 C22 3UD 41 3UD C21 C30 C 0 1 Y N N 10.481 -20.984 -3.697 -3.725 1.464 -1.029 C21 3UD 42 3UD C3 C31 C 0 1 N N R 10.248 -24.249 -2.335 -1.817 0.771 1.663 C3 3UD 43 3UD C4 C32 C 0 1 Y N N 11.411 -23.582 -1.546 -3.113 1.308 2.215 C4 3UD 44 3UD C10 C33 C 0 1 Y N N 12.702 -23.555 -2.088 -4.175 0.453 2.441 C10 3UD 45 3UD C9 C34 C 0 1 Y N N 13.738 -22.948 -1.399 -5.364 0.946 2.948 C9 3UD 46 3UD CL1 CL2 CL 0 0 N N N 15.322 -22.930 -2.098 -6.698 -0.127 3.233 CL1 3UD 47 3UD C8 C35 C 0 1 Y N N 13.515 -22.348 -0.171 -5.489 2.295 3.229 C8 3UD 48 3UD C7 C36 C 0 1 Y N N 12.241 -22.373 0.378 -4.425 3.149 3.002 C7 3UD 49 3UD C6 C37 C 0 1 Y N N 11.188 -22.984 -0.306 -3.236 2.655 2.501 C6 3UD 50 3UD H1 H1 H 0 1 N N N 13.294 -32.462 -0.187 6.167 3.640 -0.582 H1 3UD 51 3UD H2 H2 H 0 1 N N N 12.698 -31.544 -1.611 6.898 3.893 1.021 H2 3UD 52 3UD H3 H3 H 0 1 N N N 12.124 -31.118 0.037 7.824 4.277 -0.450 H3 3UD 53 3UD H4 H4 H 0 1 N N N 10.913 -30.366 -1.647 5.228 2.629 0.995 H4 3UD 54 3UD H5 H5 H 0 1 N N N 8.716 -35.924 0.271 9.860 -1.854 -0.435 H5 3UD 55 3UD H6 H6 H 0 1 N N N 7.053 -33.435 -2.021 6.761 -2.069 1.024 H6 3UD 56 3UD H7 H7 H 0 1 N N N 6.851 -31.100 -2.786 4.574 -1.492 1.942 H7 3UD 57 3UD H8 H8 H 0 1 N N N 7.838 -29.163 -3.283 3.385 1.764 2.516 H8 3UD 58 3UD H9 H9 H 0 1 N N N 9.815 -26.513 -3.733 1.143 0.655 3.463 H9 3UD 59 3UD H10 H10 H 0 1 N N N 8.194 -27.251 -3.967 0.781 1.342 1.862 H10 3UD 60 3UD H11 H11 H 0 1 N N N 10.058 -25.951 -1.023 -1.914 -1.174 2.598 H11 3UD 61 3UD H12 H12 H 0 1 N N N 8.909 -24.612 -0.684 -1.198 0.098 3.620 H12 3UD 62 3UD H13 H13 H 0 1 N N N 6.858 -25.728 -0.748 0.629 -1.739 3.941 H13 3UD 63 3UD H14 H14 H 0 1 N N N 6.491 -26.980 -1.982 -0.095 -2.765 2.679 H14 3UD 64 3UD H15 H15 H 0 1 N N N 7.770 -27.275 -0.755 1.595 -2.228 2.529 H15 3UD 65 3UD H16 H16 H 0 1 N N N 7.816 -21.662 -4.233 -1.643 -0.506 -2.110 H16 3UD 66 3UD H17 H17 H 0 1 N N N 6.496 -23.999 -5.822 1.343 -0.191 -1.465 H17 3UD 67 3UD H18 H18 H 0 1 N N N 6.356 -20.836 -6.057 1.838 -0.524 -3.930 H18 3UD 68 3UD H19 H19 H 0 1 N N N 5.677 -21.990 -7.255 0.089 -1.037 -4.212 H19 3UD 69 3UD H20 H20 H 0 1 N N N 8.070 -23.006 -7.631 -0.708 1.221 -3.372 H20 3UD 70 3UD H21 H21 H 0 1 N N N 8.749 -21.852 -6.433 1.041 1.734 -3.090 H21 3UD 71 3UD H22 H22 H 0 1 N N N 5.357 -21.663 -3.920 -0.513 -2.631 -2.830 H22 3UD 72 3UD H23 H23 H 0 1 N N N 5.449 -23.353 -3.317 0.134 -2.805 -1.181 H23 3UD 73 3UD H24 H24 H 0 1 N N N 2.843 -20.376 -1.299 -0.754 -4.555 -3.326 H24 3UD 74 3UD H25 H25 H 0 1 N N N 4.370 -19.588 -1.823 -1.439 -6.195 -3.231 H25 3UD 75 3UD H26 H26 H 0 1 N N N 3.699 -20.963 -2.765 -2.488 -4.814 -3.634 H26 3UD 76 3UD H27 H27 H 0 1 N N N 4.551 -23.570 -0.193 -0.933 -5.233 0.330 H27 3UD 77 3UD H28 H28 H 0 1 N N N 2.947 -22.782 -0.375 -0.531 -6.439 -0.916 H28 3UD 78 3UD H29 H29 H 0 1 N N N 3.854 -23.317 -1.830 0.154 -4.799 -1.011 H29 3UD 79 3UD H30 H30 H 0 1 N N N 5.441 -21.654 1.107 -4.014 -5.424 -1.752 H30 3UD 80 3UD H31 H31 H 0 1 N N N 5.426 -19.996 0.415 -2.965 -6.804 -1.349 H31 3UD 81 3UD H32 H32 H 0 1 N N N 3.897 -20.745 0.987 -3.367 -5.598 -0.103 H32 3UD 82 3UD H33 H33 H 0 1 N N N 9.120 -22.426 -2.090 -2.905 -0.559 0.367 H33 3UD 83 3UD H34 H34 H 0 1 N N N 10.526 -23.984 -5.278 -0.363 1.752 -1.036 H34 3UD 84 3UD H35 H35 H 0 1 N N N 11.467 -19.191 -4.377 -5.067 2.644 -2.202 H35 3UD 85 3UD H36 H36 H 0 1 N N N 10.084 -20.517 -2.808 -4.513 0.886 -0.570 H36 3UD 86 3UD H37 H37 H 0 1 N N N 10.676 -24.819 -3.172 -1.098 1.583 1.562 H37 3UD 87 3UD H38 H38 H 0 1 N N N 12.890 -24.010 -3.049 -4.077 -0.600 2.221 H38 3UD 88 3UD H39 H39 H 0 1 N N N 14.325 -21.865 0.355 -6.417 2.681 3.624 H39 3UD 89 3UD H40 H40 H 0 1 N N N 12.063 -21.917 1.341 -4.523 4.202 3.221 H40 3UD 90 3UD H41 H41 H 0 1 N N N 10.198 -22.993 0.126 -2.404 3.322 2.329 H41 3UD 91 # 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 3UD F1 C24 SING N N 1 3UD CL2 C23 SING N N 2 3UD C36 C35 SING N N 3 3UD C36 C12 SING N N 4 3UD C35 C12 SING N N 5 3UD C24 C23 DOUB Y N 6 3UD C24 C25 SING Y N 7 3UD C23 C22 SING Y N 8 3UD C12 C11 SING N N 9 3UD C25 C1 DOUB Y N 10 3UD C22 C21 DOUB Y N 11 3UD C11 N1 SING N N 12 3UD C11 C13 SING N N 13 3UD C1 C21 SING Y N 14 3UD C1 C2 SING N N 15 3UD O1 C17 DOUB N N 16 3UD N1 C17 SING N N 17 3UD N1 C2 SING N N 18 3UD C13 S1 SING N N 19 3UD C19 C20 SING N N 20 3UD C19 C18 SING N N 21 3UD C17 C18 SING N N 22 3UD C2 C3 SING N N 23 3UD N2 C20 SING N N 24 3UD N2 C27 SING N N 25 3UD C20 O2 DOUB N N 26 3UD C28 C27 DOUB Y N 27 3UD C28 C29 SING Y N 28 3UD C3 C4 SING N N 29 3UD C3 C5 SING N N 30 3UD C18 C5 SING N N 31 3UD C18 C26 SING N N 32 3UD C27 C32 SING Y N 33 3UD CL1 C9 SING N N 34 3UD C10 C4 DOUB Y N 35 3UD C10 C9 SING Y N 36 3UD C29 C30 DOUB Y N 37 3UD O3 S1 DOUB N N 38 3UD C16 C14 SING N N 39 3UD C32 C31 DOUB Y N 40 3UD S1 C14 SING N N 41 3UD S1 O4 DOUB N N 42 3UD O6 C33 DOUB N N 43 3UD C4 C6 SING Y N 44 3UD C30 C31 SING Y N 45 3UD C30 C33 SING N N 46 3UD C9 C8 DOUB Y N 47 3UD C31 O5 SING N N 48 3UD C33 O7 SING N N 49 3UD C14 C37 SING N N 50 3UD C14 C15 SING N N 51 3UD O5 C34 SING N N 52 3UD C6 C7 DOUB Y N 53 3UD C8 C7 SING Y N 54 3UD C34 H1 SING N N 55 3UD C34 H2 SING N N 56 3UD C34 H3 SING N N 57 3UD C32 H4 SING N N 58 3UD O7 H5 SING N N 59 3UD C29 H6 SING N N 60 3UD C28 H7 SING N N 61 3UD N2 H8 SING N N 62 3UD C19 H9 SING N N 63 3UD C19 H10 SING N N 64 3UD C5 H11 SING N N 65 3UD C5 H12 SING N N 66 3UD C26 H13 SING N N 67 3UD C26 H14 SING N N 68 3UD C26 H15 SING N N 69 3UD C11 H16 SING N N 70 3UD C12 H17 SING N N 71 3UD C35 H18 SING N N 72 3UD C35 H19 SING N N 73 3UD C36 H20 SING N N 74 3UD C36 H21 SING N N 75 3UD C13 H22 SING N N 76 3UD C13 H23 SING N N 77 3UD C16 H24 SING N N 78 3UD C16 H25 SING N N 79 3UD C16 H26 SING N N 80 3UD C37 H27 SING N N 81 3UD C37 H28 SING N N 82 3UD C37 H29 SING N N 83 3UD C15 H30 SING N N 84 3UD C15 H31 SING N N 85 3UD C15 H32 SING N N 86 3UD C2 H33 SING N N 87 3UD C25 H34 SING N N 88 3UD C22 H35 SING N N 89 3UD C21 H36 SING N N 90 3UD C3 H37 SING N N 91 3UD C10 H38 SING N N 92 3UD C8 H39 SING N N 93 3UD C7 H40 SING N N 94 3UD C6 H41 SING N N 95 # 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 3UD SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4cccc(Cl)c4)C5)C" 3UD InChI InChI 1.03 ;InChI=1S/C37H41Cl2FN2O7S/c1-36(2,3)50(47,48)20-30(21-9-10-21)42-33(23-11-14-28(39)29(40)16-23)27(22-7-6-8-24(38)15-22)18-37(4,35(42)46)19-32(43)41-25-12-13-26(34(44)45)31(17-25)49-5/h6-8,11-17,21,27,30,33H,9-10,18-20H2,1-5H3,(H,41,43)(H,44,45)/t27-,30-,33-,37-/m1/s1 ; 3UD InChIKey InChI 1.03 QGOICCMBEDDFCI-NXQGQTBASA-N 3UD SMILES_CANONICAL CACTVS 3.385 "COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O" 3UD SMILES CACTVS 3.385 "COc1cc(NC(=O)C[C]2(C)C[CH]([CH](N([CH](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(O)=O" 3UD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=O)O" 3UD SMILES "OpenEye OEToolkits" 1.9.2 "CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)CC(=O)Nc5ccc(c(c5)OC)C(=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 3UD "SYSTEMATIC NAME" ACDLabs 12.01 "4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid" 3UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(4-chloranyl-3-fluoranyl-phenyl)-5-(3-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoylamino]-2-methoxy-benzoic 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 3UD "Create component" 2014-11-03 RCSB 3UD "Initial release" 2014-12-03 RCSB #