data_78X # _chem_comp.id 78X _chem_comp.name "11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H48 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-12 _chem_comp.pdbx_modified_date 2017-01-20 _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 648.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78X _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 5TA2 _chem_comp.pdbx_subcomponent_list "78O MTY VAL" _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 78X N1 N3 N 0 1 N N N 14.927 -5.472 13.605 1.323 2.624 -0.464 N1 78O 1 78X N2 N2 N 0 1 N N N 15.628 -5.640 14.826 0.079 3.025 -0.902 N2 78O 2 78X C5 C6 C 0 1 N N N 17.558 -4.511 13.767 -0.201 4.607 0.946 C5 78O 3 78X C6 C2 C 0 1 N N N 16.697 -4.309 12.515 1.292 4.766 0.678 C6 78O 4 78X C7 C1 C 0 1 N N N 15.224 -4.225 12.903 1.984 3.403 0.595 C7 78O 5 78X C8 C5 C 0 1 N N S 17.085 -5.698 14.615 -0.771 3.376 0.251 C8 78O 6 78X C23 C19 C 0 1 N N N 10.482 -10.655 16.190 0.301 -3.738 0.328 C23 78O 7 78X C24 C20 C 0 1 N N R 10.301 -11.449 17.486 -0.743 -4.356 1.207 C24 78O 8 78X C25 C21 C 0 1 N N N 8.840 -11.907 17.582 -0.393 -5.823 1.466 C25 78O 9 78X C26 C22 C 0 1 N N R 10.713 -10.651 18.753 -2.096 -4.271 0.502 C26 78O 10 78X C27 C23 C 0 1 N N N 12.086 -9.963 18.608 -3.158 -3.749 1.471 C27 78O 11 78X C28 C24 C 0 1 N N N 13.274 -10.822 19.059 -4.456 -3.517 0.697 C28 78O 12 78X C29 C25 C 0 1 N N N 17.710 -5.600 15.994 -2.165 3.657 -0.237 C29 78O 13 78X C30 C26 C 0 1 N N R 19.325 -6.612 17.443 -4.428 3.057 -0.641 C30 78O 14 78X C31 C27 C 0 1 Y N N 18.397 -7.178 18.511 -5.471 2.099 -0.132 C31 78O 15 78X C32 C28 C 0 1 Y N N 17.306 -7.995 18.152 -5.188 0.756 0.025 C32 78O 16 78X C33 C29 C 0 1 Y N N 16.437 -8.535 19.109 -6.175 -0.112 0.487 C33 78O 17 78X C34 C30 C 0 1 Y N N 16.674 -8.246 20.454 -7.443 0.384 0.796 C34 78O 18 78X C35 C31 C 0 1 Y N N 17.748 -7.441 20.838 -7.716 1.725 0.636 C35 78O 19 78X C36 C32 C 0 1 Y N N 18.610 -6.913 19.873 -6.735 2.579 0.173 C36 78O 20 78X C37 C33 C 0 1 N N N 15.302 -9.383 18.696 -5.922 -1.557 0.661 C37 78O 21 78X C38 C34 C 0 1 N N N 14.412 -9.953 19.528 -4.698 -2.042 0.527 C38 78O 22 78X C39 C35 C 0 1 N N N 9.921 -8.913 20.211 -2.459 -3.939 -1.844 C39 78O 23 78X C40 C36 C 0 1 N N N 20.627 -7.389 17.237 -4.817 4.484 -0.249 C40 78O 24 78X O44 O4 O 0 1 N N N 10.911 -11.171 15.162 0.145 -3.675 -0.873 O44 78O 25 78X O45 O5 O 0 1 N N N 17.428 -4.764 16.831 -2.416 4.707 -0.778 O45 78O 26 78X O46 O6 O 0 1 N N N 9.731 -9.639 19.002 -1.995 -3.382 -0.613 O46 78O 27 78X O47 O7 O 0 1 N N N 18.634 -6.586 16.164 -3.133 2.739 -0.071 O47 78O 28 78X N3 N1 N 0 1 N N N 12.580 -8.185 14.145 3.187 -0.488 -0.715 N MTY 29 78X C10 C7 C 0 1 N N S 13.963 -7.701 14.120 3.164 0.963 -0.429 CA MTY 30 78X C11 C8 C 0 1 N N N 14.912 -8.780 13.564 4.376 1.634 -1.077 CB MTY 31 78X C12 C9 C 0 1 Y N N 15.197 -9.954 14.475 5.639 1.122 -0.433 CG MTY 32 78X C17 C13 C 0 1 Y N N 14.159 -10.827 14.843 6.272 0.006 -0.947 CD1 MTY 33 78X C16 C12 C 0 1 Y N N 14.406 -11.913 15.686 7.431 -0.466 -0.358 CE1 MTY 34 78X C13 C4 C 0 1 Y N N 16.490 -10.199 14.964 6.165 1.772 0.667 CD2 MTY 35 78X C14 C10 C 0 1 Y N N 16.720 -11.295 15.798 7.327 1.300 1.259 CE2 MTY 36 78X C15 C11 C 0 1 Y N N 15.691 -12.154 16.162 7.958 0.176 0.745 CZ MTY 37 78X O42 O2 O 0 1 N N N 17.984 -11.517 16.257 7.846 1.938 2.341 OH MTY 38 78X C9 C3 C 0 1 N N N 14.066 -6.478 13.210 1.898 1.542 -1.001 C MTY 39 78X O41 O1 O 0 1 N N N 13.432 -6.393 12.155 1.389 1.017 -1.969 O MTY 40 78X N4 N4 N 0 1 N N N 10.157 -9.317 16.157 1.438 -3.246 0.907 N VAL 41 78X C19 C15 C 0 1 N N S 10.296 -8.415 15.010 2.465 -2.750 -0.038 CA VAL 42 78X C18 C14 C 0 1 N N N 11.683 -7.777 15.107 2.754 -1.306 0.285 C VAL 43 78X O43 O3 O 0 1 N N N 11.945 -6.988 16.018 2.603 -0.882 1.411 O VAL 44 78X C20 C16 C 0 1 N N N 9.167 -7.368 14.890 1.943 -2.862 -1.471 CB VAL 45 78X C21 C17 C 0 1 N N N 9.373 -6.559 13.607 1.694 -4.333 -1.810 CG1 VAL 46 78X C22 C18 C 0 1 N N N 7.764 -7.991 14.855 0.633 -2.081 -1.599 CG2 VAL 47 78X H2 H2 H 0 1 N N N 15.418 -4.870 15.429 0.154 3.799 -1.545 H1 78O 48 78X H10 H10 H 0 1 N N N 18.598 -4.691 13.456 -0.361 4.515 2.020 H4 78O 49 78X H11 H11 H 0 1 N N N 17.511 -3.598 14.379 -0.722 5.493 0.583 H5 78O 50 78X H6 H6 H 0 1 N N N 16.996 -3.376 12.014 1.432 5.296 -0.264 H6 78O 51 78X H5 H5 H 0 1 N N N 16.846 -5.157 11.830 1.740 5.346 1.485 H7 78O 52 78X H3 H3 H 0 1 N N N 15.050 -3.363 13.563 1.890 2.883 1.548 H8 78O 53 78X H4 H4 H 0 1 N N N 14.596 -4.132 12.005 3.037 3.539 0.350 H9 78O 54 78X H8 H8 H 0 1 N N N 17.374 -6.644 14.133 -0.789 2.541 0.948 H10 78O 55 78X H26 H26 H 0 1 N N N 10.937 -12.345 17.430 -0.789 -3.819 2.154 H23 78O 56 78X H27 H27 H 0 1 N N N 8.695 -12.480 18.510 0.577 -5.884 1.959 H24 78O 57 78X H28 H28 H 0 1 N N N 8.180 -11.027 17.587 -1.154 -6.271 2.105 H25 78O 58 78X H29 H29 H 0 1 N N N 8.597 -12.542 16.717 -0.353 -6.360 0.518 H26 78O 59 78X H30 H30 H 0 1 N N N 10.759 -11.348 19.603 -2.384 -5.261 0.148 H27 78O 60 78X H31 H31 H 0 1 N N N 12.231 -9.704 17.549 -3.328 -4.485 2.257 H28 78O 61 78X H32 H32 H 0 1 N N N 12.076 -9.044 19.213 -2.822 -2.811 1.912 H29 78O 62 78X H33 H33 H 0 1 N N N 12.955 -11.475 19.884 -4.381 -3.986 -0.285 H30 78O 63 78X H34 H34 H 0 1 N N N 13.615 -11.439 18.214 -5.288 -3.960 1.244 H31 78O 64 78X H35 H35 H 0 1 N N N 19.586 -5.582 17.729 -4.372 2.986 -1.727 H32 78O 65 78X H36 H36 H 0 1 N N N 17.135 -8.211 17.108 -4.203 0.380 -0.211 H33 78O 66 78X H37 H37 H 0 1 N N N 16.017 -8.651 21.209 -8.209 -0.283 1.160 H34 78O 67 78X H38 H38 H 0 1 N N N 17.913 -7.226 21.883 -8.698 2.108 0.873 H35 78O 68 78X H39 H39 H 0 1 N N N 19.444 -6.298 20.177 -6.954 3.629 0.047 H36 78O 69 78X H40 H40 H 0 1 N N N 15.176 -9.561 17.638 -6.754 -2.208 0.904 H37 78O 70 78X H41 H41 H 0 1 N N N 14.519 -9.779 20.588 -3.888 -1.365 0.312 H38 78O 71 78X H42 H42 H 0 1 N N N 9.124 -8.162 20.317 -2.253 -3.244 -2.658 H39 78O 72 78X H43 H43 H 0 1 N N N 9.887 -9.607 21.064 -1.946 -4.882 -2.033 H40 78O 73 78X H44 H44 H 0 1 N N N 10.899 -8.409 20.186 -3.533 -4.116 -1.781 H41 78O 74 78X H45 H45 H 0 1 N N N 21.183 -7.432 18.185 -4.665 4.622 0.821 H42 78O 75 78X H46 H46 H 0 1 N N N 20.395 -8.410 16.901 -4.197 5.193 -0.798 H43 78O 76 78X H47 H47 H 0 1 N N N 21.239 -6.883 16.476 -5.866 4.655 -0.492 H44 78O 77 78X H1 H1 H 0 1 N N N 12.279 -8.830 13.443 3.492 -0.837 -1.567 H MTY 78 78X H12 H12 H 0 1 N N N 14.286 -7.426 15.135 3.186 1.123 0.649 HA MTY 79 78X H13 H13 H 0 1 N N N 14.467 -9.174 12.639 4.392 1.403 -2.143 HB2 MTY 80 78X H14 H14 H 0 1 N N N 15.872 -8.295 13.331 4.310 2.714 -0.941 HB3 MTY 81 78X H17 H17 H 0 1 N N N 13.160 -10.656 14.470 5.862 -0.498 -1.809 HD1 MTY 82 78X H16 H16 H 0 1 N N N 13.596 -12.569 15.970 7.924 -1.339 -0.761 HE1 MTY 83 78X H7 H7 H 0 1 N N N 17.304 -9.542 14.696 5.672 2.647 1.065 HD2 MTY 84 78X H15 H15 H 0 1 N N N 15.886 -12.998 16.806 8.863 -0.193 1.205 HZ MTY 85 78X H48 H48 H 0 1 N N N 17.990 -12.291 16.808 7.516 1.608 3.188 HH MTY 86 78X H9 H9 H 0 1 N N N 9.790 -8.922 16.999 1.565 -3.228 1.869 H VAL 87 78X H18 H18 H 0 1 N N N 10.277 -9.021 14.092 3.377 -3.338 0.070 HA VAL 88 78X H19 H19 H 0 1 N N N 9.228 -6.686 15.751 2.680 -2.451 -2.160 HB VAL 89 78X H20 H20 H 0 1 N N N 10.375 -6.105 13.616 1.461 -4.882 -0.897 HG11 VAL 90 78X H21 H21 H 0 1 N N N 9.279 -7.224 12.736 0.857 -4.410 -2.503 HG12 VAL 91 78X H22 H22 H 0 1 N N N 8.612 -5.767 13.547 2.587 -4.756 -2.270 HG13 VAL 92 78X H23 H23 H 0 1 N N N 7.599 -8.577 15.771 0.849 -1.013 -1.626 HG21 VAL 93 78X H24 H24 H 0 1 N N N 7.010 -7.193 14.790 0.125 -2.372 -2.519 HG22 VAL 94 78X H25 H25 H 0 1 N N N 7.677 -8.650 13.978 -0.006 -2.301 -0.745 HG23 VAL 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 78X O41 C9 DOUB N N 1 78X C6 C7 SING N N 2 78X C6 C5 SING N N 3 78X C7 N1 SING N N 4 78X C9 N1 SING N N 5 78X C9 C10 SING N N 6 78X C11 C10 SING N N 7 78X C11 C12 SING N N 8 78X N1 N2 SING N N 9 78X C21 C20 SING N N 10 78X C5 C8 SING N N 11 78X C10 N3 SING N N 12 78X N3 C18 SING N N 13 78X C12 C17 DOUB Y N 14 78X C12 C13 SING Y N 15 78X C8 N2 SING N N 16 78X C8 C29 SING N N 17 78X C17 C16 SING Y N 18 78X C22 C20 SING N N 19 78X C20 C19 SING N N 20 78X C13 C14 DOUB Y N 21 78X C19 C18 SING N N 22 78X C19 N4 SING N N 23 78X C18 O43 DOUB N N 24 78X O44 C23 DOUB N N 25 78X C16 C15 DOUB Y N 26 78X C14 C15 SING Y N 27 78X C14 O42 SING N N 28 78X C29 O47 SING N N 29 78X C29 O45 DOUB N N 30 78X N4 C23 SING N N 31 78X O47 C30 SING N N 32 78X C23 C24 SING N N 33 78X C40 C30 SING N N 34 78X C30 C31 SING N N 35 78X C24 C25 SING N N 36 78X C24 C26 SING N N 37 78X C32 C31 DOUB Y N 38 78X C32 C33 SING Y N 39 78X C31 C36 SING Y N 40 78X C27 C26 SING N N 41 78X C27 C28 SING N N 42 78X C37 C33 SING N N 43 78X C37 C38 DOUB N E 44 78X C26 O46 SING N N 45 78X O46 C39 SING N N 46 78X C28 C38 SING N N 47 78X C33 C34 DOUB Y N 48 78X C36 C35 DOUB Y N 49 78X C34 C35 SING Y N 50 78X N3 H1 SING N N 51 78X N2 H2 SING N N 52 78X C7 H3 SING N N 53 78X C7 H4 SING N N 54 78X C6 H5 SING N N 55 78X C6 H6 SING N N 56 78X C13 H7 SING N N 57 78X C8 H8 SING N N 58 78X N4 H9 SING N N 59 78X C5 H10 SING N N 60 78X C5 H11 SING N N 61 78X C10 H12 SING N N 62 78X C11 H13 SING N N 63 78X C11 H14 SING N N 64 78X C15 H15 SING N N 65 78X C16 H16 SING N N 66 78X C17 H17 SING N N 67 78X C19 H18 SING N N 68 78X C20 H19 SING N N 69 78X C21 H20 SING N N 70 78X C21 H21 SING N N 71 78X C21 H22 SING N N 72 78X C22 H23 SING N N 73 78X C22 H24 SING N N 74 78X C22 H25 SING N N 75 78X C24 H26 SING N N 76 78X C25 H27 SING N N 77 78X C25 H28 SING N N 78 78X C25 H29 SING N N 79 78X C26 H30 SING N N 80 78X C27 H31 SING N N 81 78X C27 H32 SING N N 82 78X C28 H33 SING N N 83 78X C28 H34 SING N N 84 78X C30 H35 SING N N 85 78X C32 H36 SING N N 86 78X C34 H37 SING N N 87 78X C35 H38 SING N N 88 78X C36 H39 SING N N 89 78X C37 H40 SING N N 90 78X C38 H41 SING N N 91 78X C39 H42 SING N N 92 78X C39 H43 SING N N 93 78X C39 H44 SING N N 94 78X C40 H45 SING N N 95 78X C40 H46 SING N N 96 78X C40 H47 SING N N 97 78X O42 H48 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 78X SMILES ACDLabs 12.01 "N14NC(CCC1)C(OC(c2cccc(c2)C=CCCC(C(C(=O)NC(C(NC(Cc3cccc(c3)O)C4=O)=O)C(C)C)C)OC)C)=O" 78X InChI InChI 1.03 ;InChI=1S/C36H48N4O7/c1-22(2)32-34(43)37-30(21-26-13-9-15-28(41)20-26)35(44)40-18-10-16-29(39-40)36(45)47-24(4)27-14-8-12-25(19-27)11-6-7-17-31(46-5)23(3)33(42)38-32/h6,8-9,11-15,19-20,22-24,29-32,39,41H,7,10,16-18,21H2,1-5H3,(H,37,43)(H,38,42)/b11-6+/t23-,24-,29+,30+,31-,32+/m1/s1 ; 78X InChIKey InChI 1.03 SDVRVWXKFPHKSR-IBVKFTFISA-N 78X SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CC/C=C/c2cccc(c2)[C@@H](C)OC(=O)[C@@H]3CCC[N@](N3)C(=O)[C@H](Cc4cccc(O)c4)NC(=O)[C@@H](NC(=O)[C@@H]1C)C(C)C" 78X SMILES CACTVS 3.385 "CO[CH]1CCC=Cc2cccc(c2)[CH](C)OC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C" 78X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H](N3)C(=O)O1)Cc4cccc(c4)O)C(C)C)C)OC" 78X SMILES "OpenEye OEToolkits" 1.7.6 "CC1c2cccc(c2)C=CCCC(C(C(=O)NC(C(=O)NC(C(=O)N3CCCC(N3)C(=O)O1)Cc4cccc(c4)O)C(C)C)C)OC" # 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 78X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone" 78X "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5S,11S,14S,17R,18R,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78X "Create component" 2016-09-12 RCSB 78X "Other modification" 2017-01-18 RCSB 78X "Initial release" 2017-01-25 RCSB #