data_83M # _chem_comp.id 83M _chem_comp.name "N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H54 N6 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-21 _chem_comp.pdbx_modified_date 2017-02-24 _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 658.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83M _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 5UBK _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 83M C8 C1 C 0 1 N N N 26.725 33.470 9.977 11.297 -1.619 0.211 C8 83M 1 83M C9 C2 C 0 1 N N N 26.890 34.603 10.932 12.479 -1.237 1.104 C9 83M 2 83M C16 C3 C 0 1 N N N 26.405 28.058 0.091 -0.035 1.820 -4.725 C16 83M 3 83M C6 C4 C 0 1 N N N 26.815 31.112 9.754 8.974 -1.002 -0.473 C6 83M 4 83M C5 C5 C 0 1 N N N 27.451 30.962 8.413 7.834 -0.004 -0.264 C5 83M 5 83M N23 N1 N 0 1 N N N 25.550 28.417 2.278 0.900 1.596 -2.496 N23 83M 6 83M C1 C6 C 0 1 N N N 26.299 29.073 4.371 3.189 1.230 -1.633 C1 83M 7 83M C2 C7 C 0 1 N N N 25.903 28.717 5.761 4.329 0.231 -1.842 C2 83M 8 83M C3 C8 C 0 1 N N N 26.947 29.153 6.745 5.511 0.613 -0.949 C3 83M 9 83M C4 C9 C 0 1 N N N 26.452 30.341 7.498 6.652 -0.386 -1.158 C4 83M 10 83M C7 C10 C 0 1 N N N 27.450 32.256 10.465 10.156 -0.620 0.420 C7 83M 11 83M C13 C11 C 0 1 N N N 26.303 39.341 11.460 17.124 -2.470 2.473 C13 83M 12 83M C12 C12 C 0 1 N N N 25.862 38.111 10.777 15.941 -2.852 1.580 C12 83M 13 83M C11 C13 C 0 1 N N N 26.827 37.016 11.046 14.801 -1.854 1.788 C11 83M 14 83M C10 C14 C 0 1 N N N 26.327 35.824 10.321 13.619 -2.236 0.895 C10 83M 15 83M C14 C15 C 0 1 N N N 25.982 28.027 3.406 2.024 0.853 -2.513 C14 83M 16 83M C15 C16 C 0 1 N N S 25.445 27.594 1.135 -0.232 1.230 -3.352 C15 83M 17 83M C17 C17 C 0 1 N N R 20.859 25.457 -2.365 -4.741 1.672 0.963 C17 83M 18 83M C18 C18 C 0 1 N N N 20.873 24.423 -3.463 -4.687 1.533 2.485 C18 83M 19 83M C19 C19 C 0 1 N N N 23.996 27.634 0.702 -1.527 1.774 -2.744 C19 83M 20 83M C20 C20 C 0 1 N N N 23.606 26.397 -0.055 -1.791 1.083 -1.405 C20 83M 21 83M C21 C21 C 0 1 N N N 22.287 26.436 -0.735 -3.066 1.618 -0.806 C21 83M 22 83M C22 C22 C 0 1 N N N 20.273 26.720 -2.839 -5.914 0.891 0.428 C22 83M 23 83M C23 C23 C 0 1 Y N N 20.897 23.047 -2.884 -3.591 2.411 3.031 C23 83M 24 83M C24 C24 C 0 1 Y N N 20.065 22.761 -1.858 -3.868 3.717 3.391 C24 83M 25 83M C25 C25 C 0 1 Y N N 20.072 21.535 -1.300 -2.865 4.524 3.892 C25 83M 26 83M C26 C26 C 0 1 Y N N 20.914 20.586 -1.747 -1.579 4.024 4.034 C26 83M 27 83M C27 C27 C 0 1 Y N N 21.753 20.849 -2.774 -1.304 2.713 3.672 C27 83M 28 83M C28 C28 C 0 1 Y N N 21.750 22.085 -3.353 -2.312 1.908 3.177 C28 83M 29 83M C29 C29 C 0 1 N N N 17.396 28.118 -4.281 -7.049 -2.625 0.446 C29 83M 30 83M C32 C30 C 0 1 N N N 20.603 28.780 -4.086 -7.954 0.852 -0.872 C32 83M 31 83M C33 C31 C 0 1 N N N 19.382 29.339 -3.397 -7.767 -0.666 -0.921 C33 83M 32 83M C34 C32 C 0 1 N N S 18.378 28.218 -3.141 -7.281 -1.137 0.463 C34 83M 33 83M C35 C33 C 0 1 N N N 14.985 27.996 -4.094 -7.867 -4.918 0.551 C35 83M 34 83M C36 C34 C 0 1 N N N 14.149 27.665 -5.287 -9.185 -5.633 0.703 C36 83M 35 83M N24 N2 N 0 1 N N N 22.152 25.758 -1.838 -3.501 1.151 0.381 N24 83M 36 83M N30 N3 N 0 1 N N N 21.010 27.584 -3.365 -6.776 1.496 -0.302 N30 83M 37 83M N31 N4 N 0 1 N N N 18.994 26.978 -2.696 -6.014 -0.440 0.737 N31 83M 38 83M N32 N5 N 0 1 N N N 16.305 27.396 -4.143 -8.092 -3.471 0.568 N32 83M 39 83M N40 N6 N 0 1 N N N 12.812 28.092 -5.363 -9.224 -6.980 0.715 N40 83M 40 83M O15 O1 O 0 1 N N N 26.126 26.912 3.655 2.099 -0.118 -3.236 O15 83M 41 83M O17 O2 O 0 1 N N N 26.902 27.266 -0.699 0.949 2.478 -4.964 O17 83M 42 83M O18 O3 O 0 1 N N N 26.700 29.223 0.030 -0.954 1.614 -5.681 O18 83M 43 83M O22 O4 O 0 1 N N N 21.408 27.034 -0.245 -3.701 2.469 -1.393 O22 83M 44 83M O29 O5 O 0 1 N N N 20.895 19.391 -1.196 -0.590 4.816 4.526 O29 83M 45 83M O30 O6 O 0 1 N N N 17.573 28.714 -5.300 -5.925 -3.063 0.322 O30 83M 46 83M O39 O7 O 0 1 N N N 14.643 27.050 -6.193 -10.211 -4.996 0.814 O39 83M 47 83M H1 H1 H 0 1 N N N 27.130 33.762 8.997 11.609 -1.600 -0.833 H1 83M 48 83M H2 H2 H 0 1 N N N 25.655 33.235 9.877 10.954 -2.621 0.470 H2 83M 49 83M H3 H3 H 0 1 N N N 26.358 34.378 11.868 12.821 -0.235 0.845 H3 83M 50 83M H4 H4 H 0 1 N N N 27.958 34.755 11.145 12.166 -1.255 2.148 H4 83M 51 83M H5 H5 H 0 1 N N N 25.739 31.304 9.633 8.632 -2.004 -0.214 H5 83M 52 83M H6 H6 H 0 1 N N N 26.959 30.190 10.336 9.287 -0.984 -1.517 H6 83M 53 83M H7 H7 H 0 1 N N N 28.338 30.317 8.491 7.521 -0.022 0.780 H7 83M 54 83M H8 H8 H 0 1 N N N 27.748 31.949 8.028 8.176 0.998 -0.524 H8 83M 55 83M H9 H9 H 0 1 N N N 25.265 29.372 2.193 0.840 2.373 -1.918 H9 83M 56 83M H10 H10 H 0 1 N N N 27.384 29.253 4.350 2.876 1.211 -0.589 H10 83M 57 83M H11 H11 H 0 1 N N N 25.769 29.992 4.079 3.531 2.231 -1.892 H11 83M 58 83M H12 H12 H 0 1 N N N 24.951 29.213 6.002 3.987 -0.771 -1.583 H12 83M 59 83M H13 H13 H 0 1 N N N 25.776 27.627 5.831 4.642 0.250 -2.886 H13 83M 60 83M H14 H14 H 0 1 N N N 27.154 28.333 7.448 5.854 1.615 -1.208 H14 83M 61 83M H15 H15 H 0 1 N N N 27.870 29.417 6.208 5.199 0.594 0.095 H15 83M 62 83M H16 H16 H 0 1 N N N 26.137 31.102 6.768 6.964 -0.367 -2.202 H16 83M 63 83M H17 H17 H 0 1 N N N 25.585 30.028 8.099 6.309 -1.388 -0.899 H17 83M 64 83M H18 H18 H 0 1 N N N 27.332 32.147 11.553 9.844 -0.639 1.464 H18 83M 65 83M H19 H19 H 0 1 N N N 28.520 32.319 10.216 10.499 0.382 0.161 H19 83M 66 83M H20 H20 H 0 1 N N N 25.586 40.150 11.259 17.936 -3.182 2.324 H20 83M 67 83M H21 H21 H 0 1 N N N 26.356 39.160 12.544 17.466 -1.468 2.214 H21 83M 68 83M H22 H22 H 0 1 N N N 27.297 39.631 11.088 16.811 -2.489 3.517 H22 83M 69 83M H23 H23 H 0 1 N N N 25.809 38.293 9.694 16.254 -2.834 0.536 H23 83M 70 83M H24 H24 H 0 1 N N N 24.868 37.822 11.150 15.599 -3.854 1.839 H24 83M 71 83M H25 H25 H 0 1 N N N 26.877 36.811 12.125 14.489 -1.872 2.833 H25 83M 72 83M H26 H26 H 0 1 N N N 27.826 37.292 10.679 15.144 -0.852 1.530 H26 83M 73 83M H27 H27 H 0 1 N N N 26.634 35.881 9.266 13.277 -3.237 1.155 H27 83M 74 83M H28 H28 H 0 1 N N N 25.229 35.792 10.382 13.932 -2.217 -0.149 H28 83M 75 83M H29 H29 H 0 1 N N N 25.696 26.557 1.403 -0.294 0.145 -3.428 H29 83M 76 83M H30 H30 H 0 1 N N N 20.228 25.071 -1.551 -4.854 2.723 0.697 H30 83M 77 83M H31 H31 H 0 1 N N N 21.767 24.569 -4.087 -5.643 1.837 2.912 H31 83M 78 83M H32 H32 H 0 1 N N N 19.971 24.540 -4.082 -4.486 0.495 2.749 H32 83M 79 83M H33 H33 H 0 1 N N N 23.842 28.511 0.056 -1.431 2.848 -2.586 H33 83M 80 83M H34 H34 H 0 1 N N N 23.360 27.720 1.595 -2.356 1.580 -3.423 H34 83M 81 83M H35 H35 H 0 1 N N N 23.593 25.558 0.656 -1.887 0.009 -1.563 H35 83M 82 83M H36 H36 H 0 1 N N N 24.374 26.216 -0.821 -0.961 1.277 -0.725 H36 83M 83 83M H37 H37 H 0 1 N N N 19.392 23.518 -1.484 -4.869 4.107 3.280 H37 83M 84 83M H38 H38 H 0 1 N N N 19.396 21.312 -0.487 -3.082 5.545 4.173 H38 83M 85 83M H39 H39 H 0 1 N N N 22.424 20.083 -3.135 -0.304 2.321 3.781 H39 83M 86 83M H40 H40 H 0 1 N N N 22.416 22.302 -4.175 -2.099 0.886 2.900 H40 83M 87 83M H41 H41 H 0 1 N N N 20.361 28.525 -5.128 -8.113 1.228 -1.883 H41 83M 88 83M H42 H42 H 0 1 N N N 21.415 29.522 -4.069 -8.825 1.088 -0.261 H42 83M 89 83M H43 H43 H 0 1 N N N 19.678 29.791 -2.439 -8.717 -1.145 -1.158 H43 83M 90 83M H44 H44 H 0 1 N N N 18.920 30.105 -4.037 -7.027 -0.920 -1.680 H44 83M 91 83M H45 H45 H 0 1 N N N 17.781 28.570 -2.286 -8.022 -0.885 1.222 H45 83M 92 83M H46 H46 H 0 1 N N N 15.098 29.089 -4.038 -7.208 -5.193 1.374 H46 83M 93 83M H47 H47 H 0 1 N N N 14.469 27.634 -3.193 -7.406 -5.204 -0.395 H47 83M 94 83M H48 H48 H 0 1 N N N 22.967 25.443 -2.324 -2.994 0.471 0.850 H48 83M 95 83M H49 H49 H 0 1 N N N 18.415 26.289 -2.260 -5.264 -0.914 1.128 H49 83M 96 83M H50 H50 H 0 1 N N N 16.388 26.402 -4.070 -8.991 -3.121 0.666 H50 83M 97 83M H51 H51 H 0 1 N N N 12.266 27.884 -6.175 -8.403 -7.490 0.626 H51 83M 98 83M H52 H52 H 0 1 N N N 12.407 28.604 -4.605 -10.072 -7.440 0.813 H52 83M 99 83M H53 H53 H 0 1 N N N 27.321 29.356 -0.677 -0.784 2.012 -6.546 H53 83M 100 83M H54 H54 H 0 1 N N N 20.255 19.375 -0.494 -0.499 4.778 5.488 H54 83M 101 # 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 83M O39 C36 DOUB N N 1 83M N40 C36 SING N N 2 83M O30 C29 DOUB N N 3 83M C36 C35 SING N N 4 83M C29 N32 SING N N 5 83M C29 C34 SING N N 6 83M N32 C35 SING N N 7 83M C32 C33 SING N N 8 83M C32 N30 SING N N 9 83M C18 C23 SING N N 10 83M C18 C17 SING N N 11 83M C33 C34 SING N N 12 83M N30 C22 DOUB N N 13 83M C28 C23 DOUB Y N 14 83M C28 C27 SING Y N 15 83M C34 N31 SING N N 16 83M C23 C24 SING Y N 17 83M C22 N31 SING N N 18 83M C22 C17 SING N N 19 83M C27 C26 DOUB Y N 20 83M C17 N24 SING N N 21 83M C24 C25 DOUB Y N 22 83M N24 C21 SING N N 23 83M C26 C25 SING Y N 24 83M C26 O29 SING N N 25 83M C21 O22 DOUB N N 26 83M C21 C20 SING N N 27 83M O17 C16 DOUB N N 28 83M C20 C19 SING N N 29 83M O18 C16 SING N N 30 83M C16 C15 SING N N 31 83M C19 C15 SING N N 32 83M C15 N23 SING N N 33 83M N23 C14 SING N N 34 83M C14 O15 DOUB N N 35 83M C14 C1 SING N N 36 83M C1 C2 SING N N 37 83M C2 C3 SING N N 38 83M C3 C4 SING N N 39 83M C4 C5 SING N N 40 83M C5 C6 SING N N 41 83M C6 C7 SING N N 42 83M C8 C7 SING N N 43 83M C8 C9 SING N N 44 83M C10 C9 SING N N 45 83M C10 C11 SING N N 46 83M C12 C11 SING N N 47 83M C12 C13 SING N N 48 83M C8 H1 SING N N 49 83M C8 H2 SING N N 50 83M C9 H3 SING N N 51 83M C9 H4 SING N N 52 83M C6 H5 SING N N 53 83M C6 H6 SING N N 54 83M C5 H7 SING N N 55 83M C5 H8 SING N N 56 83M N23 H9 SING N N 57 83M C1 H10 SING N N 58 83M C1 H11 SING N N 59 83M C2 H12 SING N N 60 83M C2 H13 SING N N 61 83M C3 H14 SING N N 62 83M C3 H15 SING N N 63 83M C4 H16 SING N N 64 83M C4 H17 SING N N 65 83M C7 H18 SING N N 66 83M C7 H19 SING N N 67 83M C13 H20 SING N N 68 83M C13 H21 SING N N 69 83M C13 H22 SING N N 70 83M C12 H23 SING N N 71 83M C12 H24 SING N N 72 83M C11 H25 SING N N 73 83M C11 H26 SING N N 74 83M C10 H27 SING N N 75 83M C10 H28 SING N N 76 83M C15 H29 SING N N 77 83M C17 H30 SING N N 78 83M C18 H31 SING N N 79 83M C18 H32 SING N N 80 83M C19 H33 SING N N 81 83M C19 H34 SING N N 82 83M C20 H35 SING N N 83 83M C20 H36 SING N N 84 83M C24 H37 SING N N 85 83M C25 H38 SING N N 86 83M C27 H39 SING N N 87 83M C28 H40 SING N N 88 83M C32 H41 SING N N 89 83M C32 H42 SING N N 90 83M C33 H43 SING N N 91 83M C33 H44 SING N N 92 83M C34 H45 SING N N 93 83M C35 H46 SING N N 94 83M C35 H47 SING N N 95 83M N24 H48 SING N N 96 83M N31 H49 SING N N 97 83M N32 H50 SING N N 98 83M N40 H51 SING N N 99 83M N40 H52 SING N N 100 83M O18 H53 SING N N 101 83M O29 H54 SING N N 102 # 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 83M SMILES ACDLabs 12.01 "C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC" 83M InChI InChI 1.03 ;InChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1 ; 83M InChIKey InChI 1.03 DGAYEIHJKULBKL-HZFUHODCSA-N 83M SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=O" 83M SMILES CACTVS 3.385 "CCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](Cc1ccc(O)cc1)C2=NCC[CH](N2)C(=O)NCC(N)=O)C(O)=O" 83M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(cc1)O)C2=NCC[C@H](N2)C(=O)NCC(=O)N)C(=O)O" 83M SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(Cc1ccc(cc1)O)C2=NCCC(N2)C(=O)NCC(=O)N)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 83M "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine" 83M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-5-[[(1~{R})-1-[(6~{S})-6-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxidanylidene-2-(tetradecanoylamino)pentanoic 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 83M "Create component" 2016-12-21 RCSB 83M "Initial release" 2017-03-01 RCSB #