data_M91 # _chem_comp.id M91 _chem_comp.name "(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H49 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-08 _chem_comp.pdbx_modified_date 2011-07-13 _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 655.848 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M91 _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 1E81 _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 M91 C1 C1 C 0 1 N N N 31.434 -6.977 -8.296 -8.660 -2.263 1.118 C1 M91 1 M91 N1 N1 N 0 1 N N N 30.488 -7.349 -9.357 -9.262 -3.602 1.181 N1 M91 2 M91 O1 O1 O 0 1 N N N 33.821 -8.693 -4.273 -5.545 0.430 -1.373 O1 M91 3 M91 S1 S1 S 0 1 N N N 33.987 -12.169 0.353 -0.829 -2.917 -0.079 S1 M91 4 M91 C2 C2 C 0 1 N N N 32.319 -8.185 -7.942 -8.525 -1.832 -0.344 C2 M91 5 M91 N2 N2 N 0 1 N N N 32.351 -7.413 -5.597 -6.668 -0.409 0.349 N2 M91 6 M91 O2 O2 O 0 1 N N N 33.541 -6.546 -3.688 -4.382 0.041 0.477 O2 M91 7 M91 C3 C3 C 0 1 N N N 30.652 -6.446 -7.078 -7.277 -2.295 1.773 C3 M91 8 M91 N3 N3 N 0 1 N N N 34.854 -8.634 -1.098 -0.757 0.139 -0.140 N3 M91 9 M91 O3 O3 O 0 1 N N N 32.690 -8.141 -1.518 -2.095 -0.988 1.224 O3 M91 10 M91 C4 C4 C 0 1 N N N 32.127 -8.561 -6.462 -7.930 -0.422 -0.403 C4 M91 11 M91 N4 N4 N 0 1 N N N 35.096 -8.804 2.024 2.852 -0.081 0.600 N4 M91 12 M91 O4 O4 O 0 1 N N N 36.668 -10.072 1.030 1.524 1.416 -0.357 O4 M91 13 M91 C5 C5 C 0 1 N N N 31.655 -6.174 -5.942 -6.668 -0.889 1.737 C5 M91 14 M91 N5 N5 N 0 1 N N N 35.395 -11.828 4.932 6.210 -2.122 -0.981 N5 M91 15 M91 O5 O5 O 0 1 N N N 34.271 -8.623 4.972 5.443 -0.880 1.459 O5 M91 16 M91 C6 C6 C 0 1 N N N 33.290 -7.593 -4.476 -5.532 0.035 -0.224 C6 M91 17 M91 O6 O6 O 0 1 N N N 37.569 -11.951 4.288 5.311 -3.530 0.487 O6 M91 18 M91 C7 C7 C 0 1 N N S 34.376 -6.781 -2.556 -3.198 0.534 -0.204 C7 M91 19 M91 C8 C8 C 0 1 N N N 33.889 -7.931 -1.672 -1.978 -0.160 0.345 C8 M91 20 M91 C9 C9 C 0 1 N N N 34.580 -5.526 -1.696 -3.071 2.042 0.019 C9 M91 21 M91 C10 C10 C 0 1 Y N N 35.002 -4.329 -2.501 -4.230 2.746 -0.638 C10 M91 22 M91 C11 C11 C 0 1 Y N N 36.254 -3.768 -2.325 -5.394 2.973 0.073 C11 M91 23 M91 C12 C12 C 0 1 Y N N 34.150 -3.780 -3.442 -4.127 3.171 -1.949 C12 M91 24 M91 C13 C13 C 0 1 Y N N 36.646 -2.670 -3.066 -6.457 3.619 -0.530 C13 M91 25 M91 C14 C14 C 0 1 Y N N 34.535 -2.685 -4.192 -5.190 3.817 -2.552 C14 M91 26 M91 C15 C15 C 0 1 Y N N 35.786 -2.127 -4.003 -6.356 4.039 -1.843 C15 M91 27 M91 C16 C16 C 0 1 N N R 34.617 -9.734 -0.169 0.429 -0.535 0.394 C16 M91 28 M91 C17 C17 C 0 1 N N N 34.666 -11.072 -0.916 0.629 -1.867 -0.331 C17 M91 29 M91 C18 C18 C 0 1 N N N 33.192 -13.607 -0.405 -0.410 -4.424 -0.999 C18 M91 30 M91 C19 C19 C 0 1 N N N 35.533 -9.596 1.051 1.640 0.338 0.185 C19 M91 31 M91 C20 C20 C 0 1 N N S 35.923 -8.514 3.192 4.045 0.714 0.298 C20 M91 32 M91 C21 C21 C 0 1 N N N 36.003 -7.020 3.430 4.265 1.746 1.405 C21 M91 33 M91 C22 C22 C 0 1 N N N 37.020 -6.252 2.585 5.444 2.648 1.035 C22 M91 34 M91 C23 C23 C 0 1 N N N 36.511 -4.865 2.190 5.759 3.581 2.206 C23 M91 35 M91 C24 C24 C 0 1 N N N 37.485 -7.045 1.363 5.083 3.480 -0.197 C24 M91 36 M91 C25 C25 C 0 1 N N N 37.570 -4.085 1.407 6.939 4.483 1.836 C25 M91 37 M91 C26 C26 C 0 1 N N N 38.541 -6.272 0.571 6.262 4.382 -0.567 C26 M91 38 M91 C27 C27 C 0 1 N N N 38.058 -4.872 0.190 6.577 5.315 0.604 C27 M91 39 M91 C28 C28 C 0 1 N N S 35.406 -9.281 4.420 5.263 -0.208 0.210 C28 M91 40 M91 C29 C29 C 0 1 N N N 35.088 -10.733 4.121 5.043 -1.240 -0.898 C29 M91 41 M91 C30 C30 C 0 1 N N N 36.665 -12.446 4.962 6.246 -3.249 -0.245 C30 M91 42 M91 C31 C31 C 0 1 N N N 36.915 -13.555 5.732 7.361 -4.102 -0.319 C31 M91 43 M91 C32 C32 C 0 1 N N N 35.917 -14.133 6.500 8.398 -3.775 -1.142 C32 M91 44 M91 C33 C33 C 0 1 N N N 34.653 -13.560 6.478 8.330 -2.595 -1.895 C33 M91 45 M91 C34 C34 C 0 1 N N N 34.392 -12.457 5.716 7.239 -1.798 -1.805 C34 M91 46 M91 H1 H1 H 0 1 N N N 32.101 -6.173 -8.641 -9.297 -1.554 1.649 H1 M91 47 M91 HN1 HN1 H 0 1 N N N 29.915 -6.562 -9.584 -9.361 -3.909 2.136 HN1 M91 48 M91 HN1A HN1A H 0 0 N N N 30.995 -7.638 -10.169 -10.148 -3.623 0.699 HN1A M91 49 M91 H2 H2 H 0 1 N N N 32.037 -9.040 -8.574 -7.869 -2.526 -0.868 H2 M91 50 M91 H2A H2A H 0 1 N N N 33.374 -7.927 -8.118 -9.508 -1.833 -0.816 H2A M91 51 M91 H3 H3 H 0 1 N N N 30.129 -5.516 -7.346 -7.372 -2.624 2.807 H3 M91 52 M91 H3A H3A H 0 1 N N N 29.913 -7.193 -6.753 -6.633 -2.984 1.228 H3A M91 53 M91 HN3 HN3 H 0 1 N N N 35.801 -8.397 -1.314 -0.663 0.801 -0.843 HN3 M91 54 M91 H4 H4 H 0 1 N N N 31.098 -8.923 -6.316 -7.740 -0.149 -1.441 H4 M91 55 M91 H4A H4A H 0 1 N N N 32.845 -9.352 -6.199 -8.627 0.288 0.041 H4A M91 56 M91 HN4 HN4 H 0 1 N N N 34.184 -8.399 1.955 2.935 -0.909 1.100 HN4 M91 57 M91 H5 H5 H 0 1 N N N 31.116 -5.799 -5.060 -5.645 -0.925 2.111 H5 M91 58 M91 H5A H5A H 0 1 N N N 32.387 -5.422 -6.272 -7.262 -0.218 2.356 H5A M91 59 M91 HO5 HO5 H 0 1 N N N 33.961 -9.106 5.729 4.690 -1.426 1.723 HO5 M91 60 M91 H7 H7 H 0 1 N N N 35.345 -7.071 -2.989 -3.281 0.330 -1.272 H7 M91 61 M91 H9 H9 H 0 1 N N N 33.629 -5.290 -1.197 -3.077 2.253 1.089 H9 M91 62 M91 H9A H9A H 0 1 N N N 35.364 -5.738 -0.954 -2.136 2.396 -0.416 H9A M91 63 M91 H11 H11 H 0 1 N N N 36.933 -4.193 -1.600 -5.473 2.645 1.099 H11 M91 64 M91 H12 H12 H 0 1 N N N 33.172 -4.212 -3.593 -3.216 2.998 -2.503 H12 M91 65 M91 H13 H13 H 0 1 N N N 37.623 -2.236 -2.914 -7.366 3.795 0.025 H13 M91 66 M91 H14 H14 H 0 1 N N N 33.860 -2.266 -4.924 -5.110 4.149 -3.576 H14 M91 67 M91 H15 H15 H 0 1 N N N 36.090 -1.270 -4.585 -7.187 4.543 -2.314 H15 M91 68 M91 H16 H16 H 0 1 N N N 33.601 -9.697 0.251 0.294 -0.719 1.460 H16 M91 69 M91 H17 H17 H 0 1 N N N 35.686 -11.352 -1.219 1.511 -2.369 0.066 H17 M91 70 M91 H17A H17A H 0 0 N N N 34.066 -11.066 -1.838 0.765 -1.683 -1.397 H17A M91 71 M91 H18 H18 H 0 1 N N N 32.787 -14.260 0.382 -0.248 -4.176 -2.048 H18 M91 72 M91 H18A H18A H 0 0 N N N 32.374 -13.271 -1.060 0.498 -4.861 -0.585 H18A M91 73 M91 H18B H18B H 0 0 N N N 33.932 -14.164 -0.999 -1.228 -5.139 -0.916 H18B M91 74 M91 H20 H20 H 0 1 N N N 36.949 -8.863 3.004 3.908 1.226 -0.655 H20 M91 75 M91 H21 H21 H 0 1 N N N 35.011 -6.601 3.207 3.366 2.352 1.521 H21 M91 76 M91 H21A H21A H 0 0 N N N 36.277 -6.872 4.485 4.480 1.233 2.342 H21A M91 77 M91 H22 H22 H 0 1 N N N 37.902 -6.107 3.227 6.317 2.033 0.815 H22 M91 78 M91 H23 H23 H 0 1 N N N 35.617 -4.981 1.560 4.887 4.196 2.426 H23 M91 79 M91 H23A H23A H 0 0 N N N 36.260 -4.305 3.103 6.017 2.988 3.084 H23A M91 80 M91 H24 H24 H 0 1 N N N 37.919 -7.998 1.701 4.858 2.815 -1.031 H24 M91 81 M91 H24A H24A H 0 0 N N N 36.619 -7.235 0.711 4.210 4.095 0.023 H24A M91 82 M91 H25 H25 H 0 1 N N N 37.131 -3.137 1.064 7.163 5.148 2.670 H25 M91 83 M91 H25A H25A H 0 0 N N N 38.426 -3.887 2.068 7.811 3.868 1.616 H25A M91 84 M91 H26 H26 H 0 1 N N N 39.445 -6.176 1.190 7.135 3.767 -0.787 H26 M91 85 M91 H26A H26A H 0 0 N N N 38.768 -6.829 -0.350 6.004 4.975 -1.445 H26A M91 86 M91 H27 H27 H 0 1 N N N 37.226 -4.969 -0.523 5.705 5.930 0.824 H27 M91 87 M91 H27A H27A H 0 0 N N N 38.894 -4.325 -0.271 7.417 5.957 0.340 H27A M91 88 M91 H28 H28 H 0 1 N N N 36.221 -9.285 5.159 6.151 0.384 -0.015 H28 M91 89 M91 H29 H29 H 0 1 N N N 35.617 -10.937 3.179 4.906 -0.728 -1.850 H29 M91 90 M91 H29A H29A H 0 0 N N N 33.992 -10.758 4.036 4.156 -1.831 -0.672 H29A M91 91 M91 H31 H31 H 0 1 N N N 37.906 -13.984 5.739 7.396 -5.007 0.270 H31 M91 92 M91 H32 H32 H 0 1 N N N 36.118 -15.008 7.101 9.264 -4.418 -1.212 H32 M91 93 M91 H33 H33 H 0 1 N N N 33.863 -13.993 7.073 9.144 -2.323 -2.551 H33 M91 94 M91 H34 H34 H 0 1 N N N 33.391 -12.050 5.710 7.189 -0.892 -2.391 H34 M91 95 # 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 M91 C1 N1 SING N N 1 M91 C1 C2 SING N N 2 M91 C1 C3 SING N N 3 M91 O1 C6 DOUB N N 4 M91 S1 C17 SING N N 5 M91 S1 C18 SING N N 6 M91 C2 C4 SING N N 7 M91 N2 C4 SING N N 8 M91 N2 C5 SING N N 9 M91 N2 C6 SING N N 10 M91 O2 C6 SING N N 11 M91 O2 C7 SING N N 12 M91 C3 C5 SING N N 13 M91 N3 C8 SING N N 14 M91 N3 C16 SING N N 15 M91 O3 C8 DOUB N N 16 M91 N4 C19 SING N N 17 M91 N4 C20 SING N N 18 M91 O4 C19 DOUB N N 19 M91 N5 C29 SING N N 20 M91 N5 C30 SING N N 21 M91 N5 C34 SING N N 22 M91 O5 C28 SING N N 23 M91 O6 C30 DOUB N N 24 M91 C7 C8 SING N N 25 M91 C7 C9 SING N N 26 M91 C9 C10 SING N N 27 M91 C10 C11 DOUB Y N 28 M91 C10 C12 SING Y N 29 M91 C11 C13 SING Y N 30 M91 C12 C14 DOUB Y N 31 M91 C13 C15 DOUB Y N 32 M91 C14 C15 SING Y N 33 M91 C16 C17 SING N N 34 M91 C16 C19 SING N N 35 M91 C20 C21 SING N N 36 M91 C20 C28 SING N N 37 M91 C21 C22 SING N N 38 M91 C22 C23 SING N N 39 M91 C22 C24 SING N N 40 M91 C23 C25 SING N N 41 M91 C24 C26 SING N N 42 M91 C25 C27 SING N N 43 M91 C26 C27 SING N N 44 M91 C28 C29 SING N N 45 M91 C30 C31 SING N N 46 M91 C31 C32 DOUB N N 47 M91 C32 C33 SING N N 48 M91 C33 C34 DOUB N N 49 M91 C1 H1 SING N N 50 M91 N1 HN1 SING N N 51 M91 N1 HN1A SING N N 52 M91 C2 H2 SING N N 53 M91 C2 H2A SING N N 54 M91 C3 H3 SING N N 55 M91 C3 H3A SING N N 56 M91 N3 HN3 SING N N 57 M91 C4 H4 SING N N 58 M91 C4 H4A SING N N 59 M91 N4 HN4 SING N N 60 M91 C5 H5 SING N N 61 M91 C5 H5A SING N N 62 M91 O5 HO5 SING N N 63 M91 C7 H7 SING N N 64 M91 C9 H9 SING N N 65 M91 C9 H9A SING N N 66 M91 C11 H11 SING N N 67 M91 C12 H12 SING N N 68 M91 C13 H13 SING N N 69 M91 C14 H14 SING N N 70 M91 C15 H15 SING N N 71 M91 C16 H16 SING N N 72 M91 C17 H17 SING N N 73 M91 C17 H17A SING N N 74 M91 C18 H18 SING N N 75 M91 C18 H18A SING N N 76 M91 C18 H18B SING N N 77 M91 C20 H20 SING N N 78 M91 C21 H21 SING N N 79 M91 C21 H21A SING N N 80 M91 C22 H22 SING N N 81 M91 C23 H23 SING N N 82 M91 C23 H23A SING N N 83 M91 C24 H24 SING N N 84 M91 C24 H24A SING N N 85 M91 C25 H25 SING N N 86 M91 C25 H25A SING N N 87 M91 C26 H26 SING N N 88 M91 C26 H26A SING N N 89 M91 C27 H27 SING N N 90 M91 C27 H27A SING N N 91 M91 C28 H28 SING N N 92 M91 C29 H29 SING N N 93 M91 C29 H29A SING N N 94 M91 C31 H31 SING N N 95 M91 C32 H32 SING N N 96 M91 C33 H33 SING N N 97 M91 C34 H34 SING N N 98 # 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 M91 SMILES ACDLabs 12.01 "O=C1C=CC=CN1CC(O)C(NC(=O)C(NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC)CC4CCCCC4" M91 SMILES_CANONICAL CACTVS 3.370 "CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=CC4=O" M91 SMILES CACTVS 3.370 "CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)CN4C=CC=CC4=O" M91 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](CN2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N" M91 SMILES "OpenEye OEToolkits" 1.7.0 "CSCC(C(=O)NC(CC1CCCCC1)C(CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N" M91 InChI InChI 1.03 ;InChI=1S/C34H49N5O6S/c1-46-23-28(32(42)36-27(20-24-10-4-2-5-11-24)29(40)22-39-17-9-8-14-31(39)41)37-33(43)30(21-25-12-6-3-7-13-25)45-34(44)38-18-15-26(35)16-19-38/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-,29-,30-/m0/s1 ; M91 InChIKey InChI 1.03 HYLLVLPQGWZUHR-KRCBVYEFSA-N # 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 M91 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate" M91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-1-[[(2R)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1-yl)butan-2-yl]amino]-3-methylsulfanyl-1-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl] 4-azanylpiperidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M91 "Create component" 2010-11-08 RCSB M91 "Modify aromatic_flag" 2011-06-04 RCSB M91 "Modify descriptor" 2011-06-04 RCSB #