data_M90 # _chem_comp.id M90 _chem_comp.name "(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)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 M90 _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 1E82 _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 M90 C1 C1 C 0 1 N N N 30.838 -6.924 -8.010 -7.873 -2.969 1.378 C1 M90 1 M90 N1 N1 N 0 1 N N N 30.484 -6.433 -9.350 -8.308 -4.327 1.732 N1 M90 2 M90 O1 O1 O 0 1 N N N 34.215 -8.656 -4.401 -4.923 -0.526 -1.536 O1 M90 3 M90 S1 S1 S 0 1 N N N 34.327 -12.271 0.184 0.049 -2.795 0.757 S1 M90 4 M90 C2 C2 C 0 1 N N N 31.771 -5.910 -7.321 -7.675 -2.876 -0.137 C2 M90 5 M90 N2 N2 N 0 1 N N N 32.611 -7.541 -5.685 -6.069 -1.087 0.281 N2 M90 6 M90 O2 O2 O 0 1 N N N 33.717 -6.600 -3.695 -3.873 -0.308 0.407 O2 M90 7 M90 C3 C3 C 0 1 N N N 32.140 -7.743 -8.089 -6.554 -2.656 2.087 C3 M90 8 M90 N3 N3 N 0 1 N N N 35.096 -8.645 -1.114 -0.249 0.143 -0.037 N3 M90 9 M90 O3 O3 O 0 1 N N N 32.931 -8.130 -1.460 -1.545 -0.808 1.492 O3 M90 10 M90 C4 C4 C 0 1 N N N 31.902 -6.266 -5.829 -7.255 -1.450 -0.506 C4 M90 11 M90 N4 N4 N 0 1 N N N 35.342 -8.855 2.005 3.288 0.602 0.909 N4 M90 12 M90 O4 O4 O 0 1 N N N 36.900 -10.126 0.998 1.868 1.637 -0.445 O4 M90 13 M90 C5 C5 C 0 1 N N N 32.336 -8.502 -6.763 -6.121 -1.227 1.743 C5 M90 14 M90 N5 N5 N 0 1 Y N N 34.665 -15.358 4.992 7.906 -4.334 -2.132 N5 M90 15 M90 O5 O5 O 0 1 N N N 34.525 -8.612 4.900 5.835 0.482 2.168 O5 M90 16 M90 C6 C6 C 0 1 N N N 33.572 -7.601 -4.568 -4.953 -0.637 -0.326 C6 M90 17 M90 O6 O6 O 0 1 N N N 35.008 -11.358 5.437 7.127 -0.956 0.041 O6 M90 18 M90 C7 C7 C 0 1 N N S 34.594 -6.766 -2.539 -2.707 0.170 -0.314 C7 M90 19 M90 C8 C8 C 0 1 N N N 34.127 -7.917 -1.651 -1.460 -0.200 0.446 C8 M90 20 M90 C9 C9 C 0 1 N N N 34.659 -5.472 -1.727 -2.784 1.692 -0.456 C9 M90 21 M90 C10 C10 C 0 1 Y N N 35.174 -4.300 -2.514 -3.965 2.056 -1.319 C10 M90 22 M90 C11 C11 C 0 1 Y N N 34.394 -3.727 -3.502 -3.812 2.163 -2.689 C11 M90 23 M90 C12 C12 C 0 1 Y N N 36.435 -3.786 -2.275 -5.201 2.279 -0.742 C12 M90 24 M90 C13 C13 C 0 1 Y N N 34.851 -2.649 -4.238 -4.895 2.497 -3.481 C13 M90 25 M90 C14 C14 C 0 1 Y N N 36.900 -2.707 -3.004 -6.283 2.613 -1.534 C14 M90 26 M90 C15 C15 C 0 1 Y N N 36.110 -2.139 -3.985 -6.129 2.726 -2.903 C15 M90 27 M90 C16 C16 C 0 1 N N R 34.855 -9.769 -0.207 0.964 -0.217 0.701 C16 M90 28 M90 C17 C17 C 0 1 N N N 35.049 -11.088 -0.977 1.382 -1.641 0.330 C17 M90 29 M90 C18 C18 C 0 1 N N N 33.030 -13.257 -0.599 0.722 -4.401 0.251 C18 M90 30 M90 C19 C19 C 0 1 N N N 35.764 -9.645 1.022 2.071 0.741 0.346 C19 M90 31 M90 C20 C20 C 0 1 N N S 36.214 -8.584 3.158 4.365 1.534 0.564 C20 M90 32 M90 C21 C21 C 0 1 N N N 36.428 -7.087 3.335 4.262 2.781 1.444 C21 M90 33 M90 C22 C22 C 0 1 N N N 36.914 -6.357 2.085 2.964 3.526 1.124 C22 M90 34 M90 C23 C23 C 0 1 N N N 38.263 -6.882 1.585 3.018 4.048 -0.313 C23 M90 35 M90 C24 C24 C 0 1 N N N 36.983 -4.844 2.337 2.800 4.702 2.088 C24 M90 36 M90 C25 C25 C 0 1 N N N 38.706 -6.137 0.321 1.720 4.793 -0.634 C25 M90 37 M90 C26 C26 C 0 1 N N N 37.457 -4.077 1.103 1.503 5.447 1.768 C26 M90 38 M90 C27 C27 C 0 1 N N N 38.776 -4.627 0.559 1.556 5.969 0.330 C27 M90 39 M90 C28 C28 C 0 1 N N R 35.675 -9.242 4.420 5.718 0.857 0.794 C28 M90 40 M90 C29 C29 C 0 1 N N N 35.602 -10.777 4.275 5.821 -0.390 -0.086 C29 M90 41 M90 C30 C30 C 0 1 Y N N 34.855 -12.684 5.357 7.385 -2.077 -0.680 C30 M90 42 M90 C31 C31 C 0 1 Y N N 35.415 -13.247 4.224 6.411 -2.637 -1.502 C31 M90 43 M90 C32 C32 C 0 1 Y N N 35.299 -14.630 4.067 6.713 -3.777 -2.219 C32 M90 44 M90 C33 C33 C 0 1 Y N N 34.116 -14.838 6.092 8.855 -3.832 -1.364 C33 M90 45 M90 C34 C34 C 0 1 Y N N 34.205 -13.465 6.296 8.632 -2.695 -0.616 C34 M90 46 M90 H1 H1 H 0 1 N N N 29.883 -7.287 -7.603 -8.632 -2.252 1.690 H1 M90 47 M90 HN1 HN1 H 0 1 N N N 29.639 -5.901 -9.298 -8.446 -4.415 2.727 HN1 M90 48 M90 HN1A HN1A H 0 0 N N N 31.221 -5.854 -9.698 -9.144 -4.582 1.227 HN1A M90 49 M90 H2 H2 H 0 1 N N N 32.763 -5.944 -7.795 -6.899 -3.575 -0.446 H2 M90 50 M90 H2A H2A H 0 1 N N N 31.351 -4.898 -7.421 -8.609 -3.122 -0.642 H2A M90 51 M90 H3 H3 H 0 1 N N N 32.075 -8.461 -8.920 -6.689 -2.745 3.164 H3 M90 52 M90 H3A H3A H 0 1 N N N 32.992 -7.068 -8.258 -5.788 -3.357 1.757 H3A M90 53 M90 HN3 HN3 H 0 1 N N N 36.042 -8.414 -1.340 -0.181 0.629 -0.874 HN3 M90 54 M90 H4 H4 H 0 1 N N N 32.465 -5.475 -5.313 -7.017 -1.402 -1.569 H4 M90 55 M90 H4A H4A H 0 1 N N N 30.899 -6.354 -5.385 -8.068 -0.759 -0.280 H4A M90 56 M90 HN4 HN4 H 0 1 N N N 34.431 -8.445 1.960 3.451 -0.114 1.542 HN4 M90 57 M90 H5 H5 H 0 1 N N N 33.183 -9.197 -6.860 -5.135 -1.033 2.164 H5 M90 58 M90 H5A H5A H 0 1 N N N 31.423 -9.068 -6.526 -6.841 -0.518 2.152 H5A M90 59 M90 HO5 HO5 H 0 1 N N N 34.225 -9.055 5.685 5.153 -0.135 2.467 HO5 M90 60 M90 H7 H7 H 0 1 N N N 35.600 -7.006 -2.913 -2.679 -0.286 -1.303 H7 M90 61 M90 H9 H9 H 0 1 N N N 33.643 -5.233 -1.380 -2.902 2.143 0.529 H9 M90 62 M90 H9A H9A H 0 1 N N N 35.333 -5.636 -0.873 -1.869 2.061 -0.918 H9A M90 63 M90 H11 H11 H 0 1 N N N 33.411 -4.128 -3.702 -2.848 1.984 -3.140 H11 M90 64 M90 H12 H12 H 0 1 N N N 37.060 -4.230 -1.515 -5.321 2.192 0.328 H12 M90 65 M90 H13 H13 H 0 1 N N N 34.229 -2.210 -5.004 -4.775 2.581 -4.551 H13 M90 66 M90 H14 H14 H 0 1 N N N 37.883 -2.307 -2.806 -7.249 2.787 -1.083 H14 M90 67 M90 H15 H15 H 0 1 N N N 36.476 -1.297 -4.554 -6.975 2.988 -3.522 H15 M90 68 M90 H16 H16 H 0 1 N N N 33.820 -9.759 0.166 0.766 -0.164 1.772 H16 M90 69 M90 H17 H17 H 0 1 N N N 36.108 -11.299 -1.188 2.285 -1.910 0.879 H17 M90 70 M90 H17A H17A H 0 0 N N N 34.534 -11.086 -1.949 1.580 -1.694 -0.741 H17A M90 71 M90 H18 H18 H 0 1 N N N 32.614 -13.964 0.133 1.641 -4.601 0.802 H18 M90 72 M90 H18A H18A H 0 0 N N N 32.232 -12.592 -0.961 -0.007 -5.184 0.464 H18A M90 73 M90 H18B H18B H 0 0 N N N 33.455 -13.815 -1.446 0.936 -4.385 -0.818 H18B M90 74 M90 H20 H20 H 0 1 N N N 37.199 -9.032 2.961 4.276 1.820 -0.484 H20 M90 75 M90 H21 H21 H 0 1 N N N 35.465 -6.643 3.629 4.262 2.486 2.493 H21 M90 76 M90 H21A H21A H 0 0 N N N 37.186 -6.947 4.120 5.113 3.434 1.250 H21A M90 77 M90 H22 H22 H 0 1 N N N 36.179 -6.556 1.291 2.119 2.846 1.232 H22 M90 78 M90 H23 H23 H 0 1 N N N 39.018 -6.734 2.371 3.863 4.727 -0.422 H23 M90 79 M90 H23A H23A H 0 0 N N N 38.167 -7.953 1.354 3.135 3.210 -1.000 H23A M90 80 M90 H24 H24 H 0 1 N N N 35.978 -4.487 2.608 2.762 4.330 3.112 H24 M90 81 M90 H24A H24A H 0 0 N N N 37.689 -4.657 3.159 3.645 5.382 1.980 H24A M90 82 M90 H25 H25 H 0 1 N N N 39.703 -6.497 0.028 1.758 5.165 -1.658 H25 M90 83 M90 H25A H25A H 0 0 N N N 37.981 -6.337 -0.482 0.875 4.113 -0.525 H25A M90 84 M90 H26 H26 H 0 1 N N N 36.690 -4.163 0.319 0.657 4.767 1.876 H26 M90 85 M90 H26A H26A H 0 0 N N N 37.603 -3.022 1.379 1.385 6.285 2.454 H26A M90 86 M90 H27 H27 H 0 1 N N N 39.572 -4.421 1.290 2.401 6.649 0.222 H27 M90 87 M90 H27A H27A H 0 0 N N N 38.999 -4.129 -0.396 0.631 6.499 0.102 H27A M90 88 M90 H28 H28 H 0 1 N N N 36.400 -9.086 5.233 6.519 1.550 0.538 H28 M90 89 M90 H29 H29 H 0 1 N N N 36.619 -11.177 4.151 5.643 -0.116 -1.126 H29 M90 90 M90 H29A H29A H 0 0 N N N 34.993 -11.028 3.394 5.076 -1.120 0.230 H29A M90 91 M90 H31 H31 H 0 1 N N N 35.923 -12.640 3.489 5.433 -2.187 -1.578 H31 M90 92 M90 H32 H32 H 0 1 N N N 35.722 -15.112 3.198 5.964 -4.218 -2.859 H32 M90 93 M90 H33 H33 H 0 1 N N N 33.613 -15.470 6.809 9.819 -4.319 -1.321 H33 M90 94 M90 H34 H34 H 0 1 N N N 33.772 -13.014 7.177 9.413 -2.289 0.010 H34 M90 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 M90 N1 C1 SING N N 1 M90 C3 C1 SING N N 2 M90 C1 C2 SING N N 3 M90 C1 H1 SING N N 4 M90 N1 HN1 SING N N 5 M90 N1 HN1A SING N N 6 M90 C6 O1 DOUB N N 7 M90 C17 S1 SING N N 8 M90 C18 S1 SING N N 9 M90 C2 C4 SING N N 10 M90 C2 H2 SING N N 11 M90 C2 H2A SING N N 12 M90 C5 N2 SING N N 13 M90 C4 N2 SING N N 14 M90 N2 C6 SING N N 15 M90 C6 O2 SING N N 16 M90 O2 C7 SING N N 17 M90 C3 C5 SING N N 18 M90 C3 H3 SING N N 19 M90 C3 H3A SING N N 20 M90 C8 N3 SING N N 21 M90 N3 C16 SING N N 22 M90 N3 HN3 SING N N 23 M90 C8 O3 DOUB N N 24 M90 C4 H4 SING N N 25 M90 C4 H4A SING N N 26 M90 C19 N4 SING N N 27 M90 N4 C20 SING N N 28 M90 N4 HN4 SING N N 29 M90 O4 C19 DOUB N N 30 M90 C5 H5 SING N N 31 M90 C5 H5A SING N N 32 M90 C32 N5 DOUB Y N 33 M90 N5 C33 SING Y N 34 M90 C28 O5 SING N N 35 M90 O5 HO5 SING N N 36 M90 C29 O6 SING N N 37 M90 C30 O6 SING N N 38 M90 C7 C9 SING N N 39 M90 C7 C8 SING N N 40 M90 C7 H7 SING N N 41 M90 C10 C9 SING N N 42 M90 C9 H9 SING N N 43 M90 C9 H9A SING N N 44 M90 C11 C10 DOUB Y N 45 M90 C10 C12 SING Y N 46 M90 C13 C11 SING Y N 47 M90 C11 H11 SING N N 48 M90 C14 C12 DOUB Y N 49 M90 C12 H12 SING N N 50 M90 C13 C15 DOUB Y N 51 M90 C13 H13 SING N N 52 M90 C15 C14 SING Y N 53 M90 C14 H14 SING N N 54 M90 C15 H15 SING N N 55 M90 C17 C16 SING N N 56 M90 C16 C19 SING N N 57 M90 C16 H16 SING N N 58 M90 C17 H17 SING N N 59 M90 C17 H17A SING N N 60 M90 C18 H18 SING N N 61 M90 C18 H18A SING N N 62 M90 C18 H18B SING N N 63 M90 C20 C21 SING N N 64 M90 C20 C28 SING N N 65 M90 C20 H20 SING N N 66 M90 C22 C21 SING N N 67 M90 C21 H21 SING N N 68 M90 C21 H21A SING N N 69 M90 C23 C22 SING N N 70 M90 C22 C24 SING N N 71 M90 C22 H22 SING N N 72 M90 C25 C23 SING N N 73 M90 C23 H23 SING N N 74 M90 C23 H23A SING N N 75 M90 C26 C24 SING N N 76 M90 C24 H24 SING N N 77 M90 C24 H24A SING N N 78 M90 C25 C27 SING N N 79 M90 C25 H25 SING N N 80 M90 C25 H25A SING N N 81 M90 C27 C26 SING N N 82 M90 C26 H26 SING N N 83 M90 C26 H26A SING N N 84 M90 C27 H27 SING N N 85 M90 C27 H27A SING N N 86 M90 C29 C28 SING N N 87 M90 C28 H28 SING N N 88 M90 C29 H29 SING N N 89 M90 C29 H29A SING N N 90 M90 C31 C30 DOUB Y N 91 M90 C30 C34 SING Y N 92 M90 C32 C31 SING Y N 93 M90 C31 H31 SING N N 94 M90 C32 H32 SING N N 95 M90 C33 C34 DOUB Y N 96 M90 C33 H33 SING N N 97 M90 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 M90 SMILES ACDLabs 12.01 "O=C(NC(CC1CCCCC1)C(O)COc2ccncc2)C(NC(=O)C(OC(=O)N3CCC(N)CC3)Cc4ccccc4)CSC" M90 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)COc4ccncc4" M90 SMILES CACTVS 3.370 "CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)COc4ccncc4" M90 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](COc2ccncc2)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N" M90 SMILES "OpenEye OEToolkits" 1.7.0 "CSCC(C(=O)NC(CC1CCCCC1)C(COc2ccncc2)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N" M90 InChI InChI 1.03 ;InChI=1S/C34H49N5O6S/c1-46-23-29(32(41)37-28(20-24-8-4-2-5-9-24)30(40)22-44-27-12-16-36-17-13-27)38-33(42)31(21-25-10-6-3-7-11-25)45-34(43)39-18-14-26(35)15-19-39/h3,6-7,10-13,16-17,24,26,28-31,40H,2,4-5,8-9,14-15,18-23,35H2,1H3,(H,37,41)(H,38,42)/t28-,29-,30-,31-/m0/s1 ; M90 InChIKey InChI 1.03 KLENYDNRGAWIAG-ORYMTKCHSA-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 M90 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate" M90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(2S)-1-[[(2R)-1-[[(2S,3R)-1-cyclohexyl-3-hydroxy-4-pyridin-4-yloxy-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 M90 "Create component" 2010-11-08 RCSB M90 "Modify aromatic_flag" 2011-06-04 RCSB M90 "Modify descriptor" 2011-06-04 RCSB #