data_9ZK # _chem_comp.id 9ZK _chem_comp.name "(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H51 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-07 _chem_comp.pdbx_modified_date 2018-06-08 _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 673.841 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9ZK _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 5OOC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9ZK C40 C1 C 0 1 Y N N 155.730 133.769 211.256 -1.627 2.611 -3.572 C40 9ZK 1 9ZK C41 C2 C 0 1 Y N N 157.009 133.550 211.622 -2.641 1.829 -4.092 C41 9ZK 2 9ZK C35 C3 C 0 1 Y N N 152.138 139.624 215.283 7.631 -0.800 1.441 C35 9ZK 3 9ZK C34 C4 C 0 1 Y N N 152.861 138.698 215.932 8.398 0.093 0.726 C34 9ZK 4 9ZK C33 C5 C 0 1 Y N N 152.997 137.461 215.401 7.804 1.131 0.021 C33 9ZK 5 9ZK C32 C6 C 0 1 Y N N 152.416 137.153 214.219 6.447 1.285 0.024 C32 9ZK 6 9ZK C42 C7 C 0 1 Y N N 157.278 132.638 212.598 -3.162 0.784 -3.343 C42 9ZK 7 9ZK C31 C8 C 0 1 Y N N 151.692 138.107 213.572 5.650 0.390 0.742 C31 9ZK 8 9ZK C39 C9 C 0 1 Y N N 154.707 133.108 211.833 -1.132 2.352 -2.308 C39 9ZK 9 9ZK C30 C10 C 0 1 Y N N 151.545 139.319 214.087 6.247 -0.666 1.453 C30 9ZK 10 9ZK C28 C11 C 0 1 Y N N 150.450 139.320 212.219 4.023 -0.819 1.736 C28 9ZK 11 9ZK C27 C12 C 0 1 Y N N 151.016 138.106 212.404 4.206 0.255 0.951 C27 9ZK 12 9ZK C38 C13 C 0 1 N N R 153.316 133.428 211.347 -0.026 3.207 -1.743 C38 9ZK 13 9ZK C26 C14 C 0 1 N N N 150.953 136.932 211.522 3.131 1.145 0.384 C26 9ZK 14 9ZK C25 C15 C 0 1 N N R 150.571 135.692 212.281 2.779 0.681 -1.024 C25 9ZK 15 9ZK C24 C16 C 0 1 N N N 148.852 133.964 211.651 2.984 -1.770 -1.678 C24 9ZK 16 9ZK C22 C17 C 0 1 N N N 148.172 136.246 212.025 1.065 -0.919 -0.361 C22 9ZK 17 9ZK C20 C18 C 0 1 N N N 144.918 139.806 212.256 -1.930 -6.343 -1.467 C20 9ZK 18 9ZK C19 C19 C 0 1 N N N 145.580 138.989 213.381 -1.612 -4.880 -1.783 C19 9ZK 19 9ZK C18 C20 C 0 1 N N N 145.592 137.507 213.073 -0.643 -4.331 -0.734 C18 9ZK 20 9ZK C17 C21 C 0 1 N N N 146.061 137.243 211.660 -0.326 -2.868 -1.051 C17 9ZK 21 9ZK C16 C22 C 0 1 N N S 146.719 135.907 211.693 0.644 -2.318 -0.002 C16 9ZK 22 9ZK C14 C23 C 0 1 N N N 146.474 134.093 213.480 -1.204 -1.737 1.480 C14 9ZK 23 9ZK C13 C24 C 0 1 N N N 144.169 133.348 213.595 -1.751 -0.741 3.687 C13 9ZK 24 9ZK C12 C25 C 0 1 N N S 145.482 133.319 214.306 -1.952 -1.953 2.778 C12 9ZK 25 9ZK C11 C26 C 0 1 N N N 145.943 131.913 214.469 -3.429 -2.184 2.472 C11 9ZK 26 9ZK C10 C27 C 0 1 N N N 146.396 131.935 211.912 -5.187 -0.968 3.969 C10 9ZK 27 9ZK C44 C28 C 0 1 Y N N 156.221 131.968 213.181 -2.664 0.527 -2.074 C44 9ZK 28 9ZK C36 C29 C 0 1 N N N 151.388 134.652 211.708 1.821 1.614 -1.706 C36 9ZK 29 9ZK N23 N1 N 0 1 N N N 149.224 135.298 211.996 2.238 -0.694 -1.007 N23 9ZK 30 9ZK N15 N2 N 0 1 N N N 145.939 135.061 212.575 0.017 -2.323 1.336 N15 9ZK 31 9ZK C09 C30 C 0 1 N N N 146.785 131.473 213.293 -4.267 -0.972 2.772 C09 9ZK 32 9ZK C08 C31 C 0 1 N N N 147.836 130.711 213.391 -4.214 0.071 1.980 C08 9ZK 33 9ZK C07 C32 C 0 1 N N N 148.646 130.292 212.186 -5.045 1.297 2.260 C07 9ZK 34 9ZK C06 C33 C 0 1 N N N 150.103 130.616 212.327 -4.630 2.424 1.312 C06 9ZK 35 9ZK C02 C34 C 0 1 N N S 150.959 129.725 211.440 -3.203 2.873 1.636 C02 9ZK 36 9ZK C01 C35 C 0 1 N N N 150.401 128.297 211.526 -3.223 3.853 2.810 C01 9ZK 37 9ZK O03 O1 O 0 1 N N N 152.334 129.754 211.819 -2.617 3.524 0.480 O03 9ZK 38 9ZK C04 C36 C 0 1 N N N 153.048 130.908 211.508 -1.278 3.543 0.378 C04 9ZK 39 9ZK C46 C37 C 0 1 N N N 152.372 132.231 211.478 -0.621 4.240 -0.785 C46 9ZK 40 9ZK N37 N3 N 0 1 N N N 152.742 134.545 212.050 0.930 2.355 -1.024 N37 9ZK 41 9ZK N29 N4 N 0 1 Y N N 150.775 140.055 213.253 5.231 -1.375 2.056 N29 9ZK 42 9ZK O47 O2 O 0 1 N N N 150.948 133.899 210.963 1.863 1.706 -2.922 O47 9ZK 43 9ZK C45 C38 C 0 1 Y N N 154.943 132.209 212.795 -1.650 1.311 -1.559 C45 9ZK 44 9ZK O43 O3 O 0 1 N N N 158.603 132.399 212.983 -4.160 0.014 -3.852 O43 9ZK 45 9ZK O05 O4 O 0 1 N N N 154.182 130.840 211.261 -0.599 3.011 1.224 O05 9ZK 46 9ZK O49 O5 O 0 1 N N N 147.623 133.889 213.595 -1.719 -1.062 0.614 O49 9ZK 47 9ZK N21 N5 N 0 1 N N N 145.872 140.512 211.414 -2.860 -6.871 -2.474 N21 9ZK 48 9ZK O48 O6 O 0 1 N N N 148.455 137.343 212.309 0.353 0.013 -0.037 O48 9ZK 49 9ZK H1 H1 H 0 1 N N N 155.520 134.492 210.481 -1.218 3.422 -4.157 H1 9ZK 50 9ZK H2 H2 H 0 1 N N N 157.813 134.092 211.146 -3.028 2.032 -5.080 H2 9ZK 51 9ZK H3 H3 H 0 1 N N N 152.024 140.612 215.705 8.103 -1.604 1.986 H3 9ZK 52 9ZK H4 H4 H 0 1 N N N 153.332 138.939 216.874 9.473 -0.015 0.714 H4 9ZK 53 9ZK H5 H5 H 0 1 N N N 153.574 136.714 215.925 8.420 1.824 -0.534 H5 9ZK 54 9ZK H6 H6 H 0 1 N N N 152.525 136.166 213.795 5.991 2.095 -0.526 H6 9ZK 55 9ZK H7 H7 H 0 1 N N N 149.845 139.625 211.378 3.063 -1.184 2.072 H7 9ZK 56 9ZK H8 H8 H 0 1 N N N 153.383 133.681 210.279 0.482 3.720 -2.555 H8 9ZK 57 9ZK H9 H9 H 0 1 N N N 151.940 136.779 211.060 2.244 1.092 1.016 H9 9ZK 58 9ZK H10 H10 H 0 1 N N N 150.205 137.115 210.737 3.491 2.173 0.348 H10 9ZK 59 9ZK H11 H11 H 0 1 N N N 150.751 135.814 213.359 3.711 0.659 -1.616 H11 9ZK 60 9ZK H12 H12 H 0 1 N N N 149.744 133.320 211.660 2.447 -2.712 -1.562 H12 9ZK 61 9ZK H13 H13 H 0 1 N N N 148.120 133.587 212.381 3.084 -1.537 -2.738 H13 9ZK 62 9ZK H14 H14 H 0 1 N N N 148.405 133.956 210.646 3.975 -1.860 -1.231 H14 9ZK 63 9ZK H15 H15 H 0 1 N N N 144.243 140.545 212.713 -1.009 -6.926 -1.482 H15 9ZK 64 9ZK H16 H16 H 0 1 N N N 144.336 139.120 211.623 -2.386 -6.411 -0.479 H16 9ZK 65 9ZK H17 H17 H 0 1 N N N 146.617 139.334 213.508 -1.156 -4.813 -2.770 H17 9ZK 66 9ZK H18 H18 H 0 1 N N N 145.022 139.153 214.315 -2.533 -4.297 -1.768 H18 9ZK 67 9ZK H19 H19 H 0 1 N N N 144.574 137.108 213.193 -1.100 -4.398 0.253 H19 9ZK 68 9ZK H20 H20 H 0 1 N N N 146.270 137.000 213.776 0.278 -4.914 -0.750 H20 9ZK 69 9ZK H21 H21 H 0 1 N N N 146.778 138.015 211.344 0.131 -2.800 -2.038 H21 9ZK 70 9ZK H22 H22 H 0 1 N N N 145.206 137.232 210.968 -1.246 -2.284 -1.035 H22 9ZK 71 9ZK H23 H23 H 0 1 N N N 146.694 135.483 210.678 1.518 -2.978 0.036 H23 9ZK 72 9ZK H24 H24 H 0 1 N N N 143.423 132.788 214.178 -2.132 0.152 3.191 H24 9ZK 73 9ZK H25 H25 H 0 1 N N N 143.837 134.391 213.480 -2.289 -0.894 4.622 H25 9ZK 74 9ZK H26 H26 H 0 1 N N N 144.279 132.887 212.602 -0.689 -0.615 3.895 H26 9ZK 75 9ZK H27 H27 H 0 1 N N N 145.378 133.792 215.294 -1.543 -2.836 3.276 H27 9ZK 76 9ZK H28 H28 H 0 1 N N N 145.065 131.255 214.548 -3.537 -2.431 1.410 H28 9ZK 77 9ZK H29 H29 H 0 1 N N N 146.543 131.836 215.388 -3.794 -3.027 3.062 H29 9ZK 78 9ZK H30 H30 H 0 1 N N N 145.498 132.567 211.976 -5.724 -0.020 4.011 H30 9ZK 79 9ZK H31 H31 H 0 1 N N N 147.221 132.515 211.473 -5.902 -1.786 3.880 H31 9ZK 80 9ZK H32 H32 H 0 1 N N N 146.185 131.061 211.279 -4.601 -1.094 4.879 H32 9ZK 81 9ZK H33 H33 H 0 1 N N N 156.414 131.241 213.956 -3.068 -0.286 -1.490 H33 9ZK 82 9ZK H34 H34 H 0 1 N N N 144.945 135.163 212.548 0.482 -2.718 2.104 H34 9ZK 83 9ZK H35 H35 H 0 1 N N N 148.140 130.366 214.368 -3.559 0.053 1.120 H35 9ZK 84 9ZK H36 H36 H 0 1 N N N 148.254 130.813 211.300 -6.098 1.061 2.089 H36 9ZK 85 9ZK H37 H37 H 0 1 N N N 148.539 129.206 212.050 -4.903 1.616 3.290 H37 9ZK 86 9ZK H38 H38 H 0 1 N N N 150.402 130.470 213.375 -4.667 2.064 0.283 H38 9ZK 87 9ZK H39 H39 H 0 1 N N N 150.265 131.666 212.042 -5.316 3.262 1.426 H39 9ZK 88 9ZK H40 H40 H 0 1 N N N 150.856 130.071 210.401 -2.605 2.001 1.906 H40 9ZK 89 9ZK H41 H41 H 0 1 N N N 149.342 128.298 211.230 -3.817 4.727 2.543 H41 9ZK 90 9ZK H42 H42 H 0 1 N N N 150.969 127.640 210.851 -3.662 3.368 3.681 H42 9ZK 91 9ZK H43 H43 H 0 1 N N N 150.493 127.929 212.559 -2.204 4.163 3.042 H43 9ZK 92 9ZK H44 H44 H 0 1 N N N 151.801 132.345 212.411 0.168 4.900 -0.419 H44 9ZK 93 9ZK H45 H45 H 0 1 N N N 151.682 132.244 210.622 -1.371 4.832 -1.314 H45 9ZK 94 9ZK H46 H46 H 0 1 N N N 153.231 135.147 212.681 0.908 2.349 -0.057 H46 9ZK 95 9ZK H47 H47 H 0 1 N N N 150.499 141.005 213.402 5.354 -2.160 2.612 H47 9ZK 96 9ZK H48 H48 H 0 1 N N N 154.124 131.680 213.260 -1.261 1.111 -0.572 H48 9ZK 97 9ZK H49 H49 H 0 1 N N N 158.620 131.741 213.668 -3.849 -0.756 -4.346 H49 9ZK 98 9ZK H50 H50 H 0 1 N N N 145.381 141.021 210.707 -2.487 -6.760 -3.405 H50 9ZK 99 9ZK H51 H51 H 0 1 N N N 146.403 141.148 211.974 -3.086 -7.836 -2.287 H51 9ZK 100 # 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 9ZK O47 C36 DOUB N N 1 9ZK C40 C41 DOUB Y N 2 9ZK C40 C39 SING Y N 3 9ZK O05 C04 DOUB N N 4 9ZK C38 C46 SING N N 5 9ZK C38 C39 SING N N 6 9ZK C38 N37 SING N N 7 9ZK N21 C20 SING N N 8 9ZK C02 C01 SING N N 9 9ZK C02 O03 SING N N 10 9ZK C02 C06 SING N N 11 9ZK C46 C04 SING N N 12 9ZK C04 O03 SING N N 13 9ZK C26 C25 SING N N 14 9ZK C26 C27 SING N N 15 9ZK C41 C42 SING Y N 16 9ZK C24 N23 SING N N 17 9ZK C17 C16 SING N N 18 9ZK C17 C18 SING N N 19 9ZK C16 C22 SING N N 20 9ZK C16 N15 SING N N 21 9ZK C36 N37 SING N N 22 9ZK C36 C25 SING N N 23 9ZK C39 C45 DOUB Y N 24 9ZK C10 C09 SING N N 25 9ZK N23 C22 SING N N 26 9ZK N23 C25 SING N N 27 9ZK C22 O48 DOUB N N 28 9ZK C07 C06 SING N N 29 9ZK C07 C08 SING N N 30 9ZK C28 C27 DOUB Y N 31 9ZK C28 N29 SING Y N 32 9ZK C20 C19 SING N N 33 9ZK C27 C31 SING Y N 34 9ZK N15 C14 SING N N 35 9ZK C42 O43 SING N N 36 9ZK C42 C44 DOUB Y N 37 9ZK C45 C44 SING Y N 38 9ZK C18 C19 SING N N 39 9ZK N29 C30 SING Y N 40 9ZK C09 C08 DOUB N E 41 9ZK C09 C11 SING N N 42 9ZK C14 O49 DOUB N N 43 9ZK C14 C12 SING N N 44 9ZK C31 C30 DOUB Y N 45 9ZK C31 C32 SING Y N 46 9ZK C13 C12 SING N N 47 9ZK C30 C35 SING Y N 48 9ZK C32 C33 DOUB Y N 49 9ZK C12 C11 SING N N 50 9ZK C35 C34 DOUB Y N 51 9ZK C33 C34 SING Y N 52 9ZK C40 H1 SING N N 53 9ZK C41 H2 SING N N 54 9ZK C35 H3 SING N N 55 9ZK C34 H4 SING N N 56 9ZK C33 H5 SING N N 57 9ZK C32 H6 SING N N 58 9ZK C28 H7 SING N N 59 9ZK C38 H8 SING N N 60 9ZK C26 H9 SING N N 61 9ZK C26 H10 SING N N 62 9ZK C25 H11 SING N N 63 9ZK C24 H12 SING N N 64 9ZK C24 H13 SING N N 65 9ZK C24 H14 SING N N 66 9ZK C20 H15 SING N N 67 9ZK C20 H16 SING N N 68 9ZK C19 H17 SING N N 69 9ZK C19 H18 SING N N 70 9ZK C18 H19 SING N N 71 9ZK C18 H20 SING N N 72 9ZK C17 H21 SING N N 73 9ZK C17 H22 SING N N 74 9ZK C16 H23 SING N N 75 9ZK C13 H24 SING N N 76 9ZK C13 H25 SING N N 77 9ZK C13 H26 SING N N 78 9ZK C12 H27 SING N N 79 9ZK C11 H28 SING N N 80 9ZK C11 H29 SING N N 81 9ZK C10 H30 SING N N 82 9ZK C10 H31 SING N N 83 9ZK C10 H32 SING N N 84 9ZK C44 H33 SING N N 85 9ZK N15 H34 SING N N 86 9ZK C08 H35 SING N N 87 9ZK C07 H36 SING N N 88 9ZK C07 H37 SING N N 89 9ZK C06 H38 SING N N 90 9ZK C06 H39 SING N N 91 9ZK C02 H40 SING N N 92 9ZK C01 H41 SING N N 93 9ZK C01 H42 SING N N 94 9ZK C01 H43 SING N N 95 9ZK C46 H44 SING N N 96 9ZK C46 H45 SING N N 97 9ZK N37 H46 SING N N 98 9ZK N29 H47 SING N N 99 9ZK C45 H48 SING N N 100 9ZK O43 H49 SING N N 101 9ZK N21 H50 SING N N 102 9ZK N21 H51 SING N N 103 # 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 9ZK InChI InChI 1.03 ;InChI=1S/C38H51N5O6/c1-24-10-9-11-26(3)49-35(45)22-33(27-15-17-29(44)18-16-27)42-37(47)34(21-28-23-40-31-13-6-5-12-30(28)31)43(4)38(48)32(14-7-8-19-39)41-36(46)25(2)20-24/h5-6,10,12-13,15-18,23,25-26,32-34,40,44H,7-9,11,14,19-22,39H2,1-4H3,(H,41,46)(H,42,47)/b24-10+/t25-,26-,32-,33+,34+/m0/s1 ; 9ZK InChIKey InChI 1.03 RQHFNHYDHSLEGQ-BKFNPDDGSA-N 9ZK SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4" 9ZK SMILES CACTVS 3.385 "C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4" 9ZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCN)C)\C" 9ZK SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCN)C)C" # 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 9ZK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-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 9ZK "Create component" 2017-08-07 EBI 9ZK "Initial release" 2018-06-13 RCSB #