data_78R # _chem_comp.id 78R _chem_comp.name "11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-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 "C35 H46 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 634.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78R _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 5T9Z _chem_comp.pdbx_subcomponent_list "78Q VAL MTY" _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 78R N2 N1 N 0 1 N N N 15.653 -5.701 14.888 0.085 -3.161 0.857 N2 78Q 1 78R N1 N2 N 0 1 N N N 14.918 -5.568 13.676 1.293 -2.690 0.396 N1 78Q 2 78R C5 C1 C 0 1 N N N 17.583 -4.594 13.827 -0.140 -4.761 -0.982 C5 78Q 3 78R C7 C3 C 0 1 N N N 15.214 -4.380 12.895 1.940 -3.371 -0.730 C7 78Q 4 78R C8 C8 C 0 1 N N S 17.095 -5.790 14.641 -0.766 -3.562 -0.278 C8 78Q 5 78R C6 C16 C 0 1 N N N 16.721 -4.480 12.542 1.377 -4.789 -0.833 C6 78Q 6 78R C23 C19 C 0 1 N N N 10.440 -10.728 16.102 0.078 3.756 -0.412 C23 78Q 7 78R C24 C20 C 0 1 N N R 10.278 -11.573 17.379 -1.094 4.276 -1.203 C24 78Q 8 78R C25 C21 C 0 1 N N N 8.821 -12.037 17.451 -0.920 5.775 -1.451 C25 78Q 9 78R C26 C22 C 0 1 N N R 10.742 -10.811 18.634 -2.381 4.033 -0.412 C26 78Q 10 78R C27 C23 C 0 1 N N N 12.177 -10.300 18.386 -3.472 3.499 -1.342 C27 78Q 11 78R C28 C24 C 0 1 N N N 13.064 -10.727 19.523 -4.738 3.226 -0.524 C28 78Q 12 78R C29 C25 C 0 1 N N N 17.734 -5.759 16.004 -2.145 -3.902 0.227 C29 78Q 13 78R C30 C26 C 0 1 N N N 19.141 -6.861 17.470 -4.397 -3.311 0.782 C30 78Q 14 78R C31 C27 C 0 1 Y N N 18.252 -7.315 18.603 -5.491 -2.427 0.242 C31 78Q 15 78R C32 C28 C 0 1 Y N N 17.115 -8.069 18.357 -5.292 -1.071 0.094 C32 78Q 16 78R C33 C29 C 0 1 Y N N 16.284 -8.547 19.343 -6.311 -0.266 -0.412 C33 78Q 17 78R C34 C30 C 0 1 Y N N 16.573 -8.181 20.650 -7.536 -0.836 -0.762 C34 78Q 18 78R C35 C31 C 0 1 Y N N 17.696 -7.402 20.912 -7.733 -2.193 -0.602 C35 78Q 19 78R C36 C32 C 0 1 Y N N 18.575 -6.942 19.929 -6.717 -2.986 -0.096 C36 78Q 20 78R C37 C33 C 0 1 N N N 15.097 -9.335 18.930 -6.100 1.191 -0.585 C37 78Q 21 78R C38 C34 C 0 1 N N N 14.249 -9.854 19.814 -4.916 1.738 -0.350 C38 78Q 22 78R C39 C35 C 0 1 N N N 9.854 -9.033 20.114 -2.565 3.498 1.917 C39 78Q 23 78R O44 O4 O 0 1 N N N 10.916 -11.196 15.080 0.144 3.943 0.785 O44 78Q 24 78R O45 O5 O 0 1 N N N 17.635 -4.935 16.850 -2.384 -5.012 0.641 O45 78Q 25 78R O46 O6 O 0 1 N N N 9.844 -9.705 18.864 -2.130 3.079 0.622 O46 78Q 26 78R O47 O7 O 0 1 N N N 18.508 -6.844 16.162 -3.109 -2.961 0.214 O47 78Q 27 78R N4 N4 N 0 1 N N N 10.078 -9.377 16.218 1.064 3.073 -1.058 N VAL 28 78R C19 C12 C 0 1 N N S 10.256 -8.517 15.034 2.222 2.657 -0.241 CA VAL 29 78R C18 C6 C 0 1 N N N 11.652 -7.839 15.111 2.394 1.167 -0.384 C VAL 30 78R O43 O3 O 0 1 N N N 11.898 -7.035 16.026 2.007 0.592 -1.380 O VAL 31 78R C20 C15 C 0 1 N N N 9.120 -7.508 14.882 1.970 3.008 1.227 CB VAL 32 78R C21 C17 C 0 1 N N N 9.348 -6.646 13.629 1.792 4.521 1.366 CG1 VAL 33 78R C22 C18 C 0 1 N N N 7.738 -8.167 14.791 0.704 2.298 1.711 CG2 VAL 34 78R N3 N3 N 0 1 N N N 12.526 -8.262 14.177 2.996 0.477 0.632 N MTY 35 78R C10 C5 C 0 1 N N S 13.878 -7.763 14.216 3.096 -0.989 0.428 CA MTY 36 78R C11 C10 C 0 1 N N N 14.847 -8.811 13.641 4.337 -1.524 1.145 CB MTY 37 78R C12 C14 C 0 1 Y N N 15.134 -9.987 14.576 5.574 -0.948 0.505 CG MTY 38 78R C17 C9 C 0 1 Y N N 14.153 -10.973 14.837 6.102 0.242 0.970 CD1 MTY 39 78R C16 C4 C 0 1 Y N N 14.468 -12.058 15.668 7.238 0.772 0.385 CE1 MTY 40 78R C13 C11 C 0 1 Y N N 16.398 -10.100 15.169 6.183 -1.613 -0.542 CD2 MTY 41 78R C14 C2 C 0 1 Y N N 16.656 -11.199 15.997 7.321 -1.083 -1.130 CE2 MTY 42 78R C15 C7 C 0 1 Y N N 15.691 -12.159 16.293 7.846 0.115 -0.666 CZ MTY 43 78R O42 O2 O 0 1 N N N 17.888 -11.320 16.589 7.922 -1.735 -2.160 OH MTY 44 78R C9 C13 C 0 1 N N N 14.019 -6.524 13.324 1.867 -1.638 0.996 C MTY 45 78R O41 O1 O 0 1 N N N 13.391 -6.397 12.261 1.382 -1.200 2.018 O MTY 46 78R H1 H1 H 0 1 N N N 15.472 -4.905 15.466 0.217 -3.929 1.498 H1 78Q 47 78R H2 H2 H 0 1 N N N 18.638 -4.739 13.553 -0.554 -5.676 -0.558 H2 78Q 48 78R H3 H3 H 0 1 N N N 17.482 -3.675 14.423 -0.390 -4.719 -2.042 H3 78Q 49 78R H4 H4 H 0 1 N N N 15.017 -3.473 13.485 1.735 -2.828 -1.653 H4 78Q 50 78R H5 H5 H 0 1 N N N 14.605 -4.361 11.979 3.017 -3.414 -0.563 H5 78Q 51 78R H9 H9 H 0 1 N N N 17.347 -6.727 14.122 -0.848 -2.723 -0.976 H9 78Q 52 78R H16 H16 H 0 1 N N N 16.886 -5.370 11.917 1.638 -5.345 0.068 H16 78Q 53 78R H17 H17 H 0 1 N N N 17.021 -3.580 11.985 1.813 -5.286 -1.699 H17 78Q 54 78R H26 H26 H 0 1 N N N 10.912 -12.466 17.274 -1.150 3.753 -2.158 H26 78Q 55 78R H27 H27 H 0 1 N N N 8.674 -12.645 18.356 -0.000 5.946 -2.011 H27 78Q 56 78R H28 H28 H 0 1 N N N 8.158 -11.160 17.487 -1.768 6.150 -2.024 H28 78Q 57 78R H29 H29 H 0 1 N N N 8.584 -12.640 16.562 -0.867 6.298 -0.496 H29 78Q 58 78R H30 H30 H 0 1 N N N 10.744 -11.495 19.495 -2.714 4.970 0.035 H30 78Q 59 78R H31 H31 H 0 1 N N N 12.559 -10.722 17.445 -3.689 4.238 -2.113 H31 78Q 60 78R H32 H32 H 0 1 N N N 12.169 -9.202 18.319 -3.133 2.573 -1.809 H32 78Q 61 78R H33 H33 H 0 1 N N N 12.446 -10.765 20.432 -4.647 3.698 0.454 H33 78Q 62 78R H34 H34 H 0 1 N N N 13.440 -11.735 19.293 -5.603 3.636 -1.046 H34 78Q 63 78R H35 H35 H 0 1 N N N 20.006 -7.539 17.422 -4.352 -3.202 1.865 H35 78Q 64 78R H36 H36 H 0 1 N N N 19.487 -5.841 17.695 -4.625 -4.349 0.538 H36 78Q 65 78R H37 H37 H 0 1 N N N 16.867 -8.294 17.330 -4.345 -0.632 0.370 H37 78Q 66 78R H38 H38 H 0 1 N N N 15.931 -8.499 21.458 -8.329 -0.217 -1.156 H38 78Q 67 78R H39 H39 H 0 1 N N N 17.900 -7.137 21.939 -8.680 -2.636 -0.871 H39 78Q 68 78R H40 H40 H 0 1 N N N 19.442 -6.343 20.165 -6.878 -4.045 0.036 H40 78Q 69 78R H41 H41 H 0 1 N N N 14.915 -9.493 17.877 -6.928 1.823 -0.896 H41 78Q 70 78R H42 H42 H 0 1 N N N 14.433 -9.622 20.853 -4.071 1.123 -0.058 H42 78Q 71 78R H43 H43 H 0 1 N N N 9.108 -8.225 20.102 -2.184 2.807 2.669 H43 78Q 72 78R H44 H44 H 0 1 N N N 9.610 -9.746 20.915 -2.187 4.500 2.121 H44 78Q 73 78R H45 H45 H 0 1 N N N 10.852 -8.608 20.293 -3.654 3.506 1.950 H45 78Q 74 78R H22 H22 H 0 1 N N N 9.712 -9.011 17.074 1.007 2.871 -2.006 H VAL 75 78R H14 H14 H 0 1 N N N 10.253 -9.158 14.140 3.121 3.165 -0.591 HA VAL 76 78R H15 H15 H 0 1 N N N 9.127 -6.845 15.760 2.820 2.685 1.829 HB VAL 77 78R H18 H18 H 0 1 N N N 10.338 -6.169 13.686 1.161 4.888 0.556 HG11 VAL 78 78R H19 H19 H 0 1 N N N 9.299 -7.282 12.733 1.321 4.745 2.323 HG12 VAL 79 78R H20 H20 H 0 1 N N N 8.570 -5.870 13.571 2.766 5.008 1.318 HG13 VAL 80 78R H23 H23 H 0 1 N N N 7.567 -8.786 15.684 0.965 1.312 2.096 HG21 VAL 81 78R H24 H24 H 0 1 N N N 6.964 -7.388 14.731 0.237 2.886 2.501 HG22 VAL 82 78R H25 H25 H 0 1 N N N 7.692 -8.800 13.892 0.008 2.190 0.879 HG23 VAL 83 78R H21 H21 H 0 1 N N N 12.242 -8.910 13.470 3.333 0.914 1.430 H2 MTY 84 78R H7 H7 H 0 1 N N N 14.175 -7.513 15.245 3.164 -1.205 -0.638 HA MTY 85 78R H11 H11 H 0 1 N N N 14.412 -9.208 12.712 4.303 -1.234 2.195 HB2 MTY 86 78R H12 H12 H 0 1 N N N 15.800 -8.311 13.415 4.360 -2.611 1.068 HB3 MTY 87 78R H10 H10 H 0 1 N N N 13.169 -10.891 14.399 5.628 0.758 1.791 HD1 MTY 88 78R H6 H6 H 0 1 N N N 13.733 -12.834 15.822 7.648 1.702 0.750 HE1 MTY 89 78R H13 H13 H 0 1 N N N 17.158 -9.354 14.991 5.773 -2.545 -0.902 HD2 MTY 90 78R H8 H8 H 0 1 N N N 15.896 -12.958 16.991 8.733 0.530 -1.122 HZ MTY 91 78R H46 H46 H 0 1 N N N 17.910 -12.110 17.116 7.593 -1.480 -3.033 HH MTY 92 # 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 78R O41 C9 DOUB N N 1 78R C6 C7 SING N N 2 78R C6 C5 SING N N 3 78R C7 N1 SING N N 4 78R C9 N1 SING N N 5 78R C9 C10 SING N N 6 78R C21 C20 SING N N 7 78R C11 C10 SING N N 8 78R C11 C12 SING N N 9 78R N1 N2 SING N N 10 78R C5 C8 SING N N 11 78R N3 C10 SING N N 12 78R N3 C18 SING N N 13 78R C12 C17 DOUB Y N 14 78R C12 C13 SING Y N 15 78R C8 N2 SING N N 16 78R C8 C29 SING N N 17 78R C22 C20 SING N N 18 78R C17 C16 SING Y N 19 78R C20 C19 SING N N 20 78R C19 C18 SING N N 21 78R C19 N4 SING N N 22 78R O44 C23 DOUB N N 23 78R C18 O43 DOUB N N 24 78R C13 C14 DOUB Y N 25 78R C16 C15 DOUB Y N 26 78R C14 C15 SING Y N 27 78R C14 O42 SING N N 28 78R C29 O47 SING N N 29 78R C29 O45 DOUB N N 30 78R C23 N4 SING N N 31 78R C23 C24 SING N N 32 78R O47 C30 SING N N 33 78R C24 C25 SING N N 34 78R C24 C26 SING N N 35 78R C30 C31 SING N N 36 78R C32 C31 DOUB Y N 37 78R C32 C33 SING Y N 38 78R C27 C26 SING N N 39 78R C27 C28 SING N N 40 78R C31 C36 SING Y N 41 78R C26 O46 SING N N 42 78R O46 C39 SING N N 43 78R C37 C33 SING N N 44 78R C37 C38 DOUB N E 45 78R C33 C34 DOUB Y N 46 78R C28 C38 SING N N 47 78R C36 C35 DOUB Y N 48 78R C34 C35 SING Y N 49 78R N2 H1 SING N N 50 78R C5 H2 SING N N 51 78R C5 H3 SING N N 52 78R C7 H4 SING N N 53 78R C7 H5 SING N N 54 78R C16 H6 SING N N 55 78R C10 H7 SING N N 56 78R C15 H8 SING N N 57 78R C8 H9 SING N N 58 78R C17 H10 SING N N 59 78R C11 H11 SING N N 60 78R C11 H12 SING N N 61 78R C13 H13 SING N N 62 78R C19 H14 SING N N 63 78R C20 H15 SING N N 64 78R C6 H16 SING N N 65 78R C6 H17 SING N N 66 78R C21 H18 SING N N 67 78R C21 H19 SING N N 68 78R C21 H20 SING N N 69 78R N3 H21 SING N N 70 78R N4 H22 SING N N 71 78R C22 H23 SING N N 72 78R C22 H24 SING N N 73 78R C22 H25 SING N N 74 78R C24 H26 SING N N 75 78R C25 H27 SING N N 76 78R C25 H28 SING N N 77 78R C25 H29 SING N N 78 78R C26 H30 SING N N 79 78R C27 H31 SING N N 80 78R C27 H32 SING N N 81 78R C28 H33 SING N N 82 78R C28 H34 SING N N 83 78R C30 H35 SING N N 84 78R C30 H36 SING N N 85 78R C32 H37 SING N N 86 78R C34 H38 SING N N 87 78R C35 H39 SING N N 88 78R C36 H40 SING N N 89 78R C37 H41 SING N N 90 78R C38 H42 SING N N 91 78R C39 H43 SING N N 92 78R C39 H44 SING N N 93 78R C39 H45 SING N N 94 78R O42 H46 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 78R SMILES ACDLabs 12.01 "N1N4CCCC1C(OCc2cccc(c2)C=CCCC(C(C(NC(C(=O)NC(Cc3cccc(c3)O)C4=O)C(C)C)=O)C)OC)=O" 78R InChI InChI 1.03 ;InChI=1S/C35H46N4O7/c1-22(2)31-33(42)36-29(20-25-12-8-14-27(40)19-25)34(43)39-17-9-15-28(38-39)35(44)46-21-26-13-7-11-24(18-26)10-5-6-16-30(45-4)23(3)32(41)37-31/h5,7-8,10-14,18-19,22-23,28-31,38,40H,6,9,15-17,20-21H2,1-4H3,(H,36,42)(H,37,41)/b10-5+/t23-,28+,29+,30-,31+/m1/s1 ; 78R InChIKey InChI 1.03 FLZFOCXCNGEIHF-HEPDUKFXSA-N 78R SMILES_CANONICAL CACTVS 3.385 "CO[C@@H]1CC/C=C/c2cccc(COC(=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)c2" 78R SMILES CACTVS 3.385 "CO[CH]1CCC=Cc2cccc(COC(=O)[CH]3CCC[N](N3)C(=O)[CH](Cc4cccc(O)c4)NC(=O)[CH](NC(=O)[CH]1C)C(C)C)c2" 78R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3CCCN(N3)C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)Cc4cccc(c4)O)OC" 78R SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(CCC=Cc2cccc(c2)COC(=O)C3CCCN(N3)C(=O)C(NC(=O)C(NC1=O)C(C)C)Cc4cccc(c4)O)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 78R "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-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" 78R "SYSTEMATIC NAME" ACDLabs 12.01 "(5S,11S,14S,17R,18R,21E)-11-[(3-hydroxyphenyl)methyl]-18-methoxy-17-methyl-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 78R "Create component" 2016-09-12 RCSB 78R "Other modification" 2016-11-22 RCSB 78R "Initial release" 2017-01-25 RCSB #