data_HY5 # _chem_comp.id HY5 _chem_comp.name FC-NCPC _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H57 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-02 _chem_comp.pdbx_modified_date 2020-01-24 _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 663.838 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HY5 _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 6QDU _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 HY5 C01 C1 C 0 1 N N S 17.942 20.921 1.801 3.111 0.693 1.638 C01 HY5 1 HY5 C02 C2 C 0 1 N N N 17.756 21.579 2.975 4.546 1.025 2.124 C02 HY5 2 HY5 C03 C3 C 0 1 N N N 19.203 21.683 3.656 5.397 0.236 1.119 C03 HY5 3 HY5 C04 C4 C 0 1 N N S 19.911 20.317 3.227 4.592 0.181 -0.180 C04 HY5 4 HY5 C05 C5 C 0 1 N N N 21.468 20.538 3.027 5.359 0.886 -1.299 C05 HY5 5 HY5 C07 C6 C 0 1 N N N 23.438 21.092 4.246 7.341 0.727 -2.638 C07 HY5 6 HY5 C08 C7 C 0 1 N N N 19.319 19.991 2.058 3.318 0.943 0.191 C08 HY5 7 HY5 C09 C8 C 0 1 N N N 19.861 18.852 1.162 2.680 1.608 -0.742 C09 HY5 8 HY5 C10 C9 C 0 1 N N R 19.241 18.403 -0.196 1.523 2.539 -0.476 C10 HY5 9 HY5 C11 C10 C 0 1 N N N 20.345 18.536 -1.276 1.850 3.616 0.554 C11 HY5 10 HY5 C12 C11 C 0 1 N N N 18.024 19.095 -0.658 0.391 1.603 -0.166 C12 HY5 11 HY5 C13 C12 C 0 1 N N N 16.786 18.232 -0.289 -0.578 1.757 -1.034 C13 HY5 12 HY5 C14 C13 C 0 1 N N S 15.308 18.572 -0.598 -1.911 1.053 -0.982 C14 HY5 13 HY5 C15 C14 C 0 1 N N N 14.532 18.605 0.706 -2.085 0.198 -2.239 C15 HY5 14 HY5 C16 C15 C 0 1 N N N 14.793 17.476 -1.537 -3.033 2.091 -0.912 C16 HY5 15 HY5 C18 C16 C 0 1 N N N 12.390 16.896 -2.212 -5.363 2.188 -0.206 C18 HY5 16 HY5 C20 C17 C 0 1 N N N 11.011 17.415 -2.685 -6.570 1.579 0.461 C20 HY5 17 HY5 C21 C18 C 0 1 N N N 9.892 16.372 -2.694 -7.852 2.412 0.497 C21 HY5 18 HY5 C22 C19 C 0 1 N N N 10.504 16.859 -4.014 -7.040 2.201 1.777 C22 HY5 19 HY5 C23 C20 C 0 1 N N N 17.283 16.992 0.357 -0.208 2.733 -2.108 C23 HY5 20 HY5 C24 C21 C 0 1 N N S 18.808 16.891 -0.019 1.196 3.259 -1.802 C24 HY5 21 HY5 C26 C22 C 0 1 N N R 17.910 20.392 -1.546 0.372 0.499 0.866 C26 HY5 22 HY5 C28 C23 C 0 1 N N S 17.808 20.318 -3.841 1.219 -1.651 1.492 C28 HY5 23 HY5 C30 C24 C 0 1 N N R 17.994 17.896 -4.284 -0.390 -2.818 0.150 C30 HY5 24 HY5 C31 C25 C 0 1 N N N 18.978 16.837 -4.777 -1.782 -3.452 0.203 C31 HY5 25 HY5 C33 C26 C 0 1 N N N 20.678 16.543 -6.547 -4.102 -2.976 -0.166 C33 HY5 26 HY5 C34 C27 C 0 1 N N N 19.771 15.592 -7.374 -4.824 -2.528 1.107 C34 HY5 27 HY5 C35 C28 C 0 1 N N N 21.588 15.690 -5.622 -4.076 -4.504 -0.226 C35 HY5 28 HY5 C36 C29 C 0 1 N N N 21.547 17.322 -7.576 -4.829 -2.437 -1.371 C36 HY5 29 HY5 C37 C30 C 0 1 N N N 22.427 18.250 -7.201 -4.575 -1.227 -1.803 C37 HY5 30 HY5 C38 C31 C 0 1 N N S 16.825 18.002 -5.269 0.639 -3.880 -0.247 C38 HY5 31 HY5 C40 C32 C 0 1 N N S 15.991 19.232 -5.074 2.037 -3.252 -0.239 C40 HY5 32 HY5 C42 C33 C 0 1 N N R 16.822 20.460 -5.006 2.313 -2.665 1.148 C42 HY5 33 HY5 C44 C34 C 0 1 N N R 17.278 21.521 -0.652 0.639 1.202 2.172 C44 HY5 34 HY5 C46 C35 C 0 1 N N R 18.025 21.967 0.639 2.078 1.161 2.602 C46 HY5 35 HY5 C47 C36 C 0 1 N N N 19.477 22.239 0.266 2.482 2.432 3.358 C47 HY5 36 HY5 N17 N1 N 0 1 N N N 13.454 17.888 -1.995 -4.206 1.499 -0.265 N17 HY5 37 HY5 O06 O1 O 0 1 N N N 22.029 20.923 4.278 6.547 0.150 -1.599 O06 HY5 38 HY5 O19 O2 O 0 1 N N N 12.583 15.734 -2.027 -5.433 3.298 -0.688 O19 HY5 39 HY5 O25 O3 O 0 1 N N N 19.471 16.276 0.954 2.109 2.951 -2.843 O25 HY5 40 HY5 O27 O4 O 0 1 N N N 17.097 20.116 -2.656 1.254 -0.576 0.551 O27 HY5 41 HY5 O29 O5 O 0 1 N N N 18.728 19.164 -4.108 -0.057 -2.292 1.436 O29 HY5 42 HY5 O32 O6 O 0 1 N N N 19.868 17.446 -5.743 -2.763 -2.476 -0.155 O32 HY5 43 HY5 O39 O7 O 0 1 N N N 16.010 16.825 -5.112 0.342 -4.367 -1.557 O39 HY5 44 HY5 O41 O8 O 0 1 N N N 15.055 19.300 -6.194 3.012 -4.254 -0.537 O41 HY5 45 HY5 O43 O9 O 0 1 N N N 15.990 21.615 -4.793 3.585 -2.014 1.147 O43 HY5 46 HY5 O45 O10 O 0 1 N N N 17.104 22.648 -1.470 0.049 2.497 2.251 O45 HY5 47 HY5 H011 H1 H 0 0 N N N 17.114 20.228 1.591 3.089 -0.439 1.724 H011 HY5 48 HY5 H021 H2 H 0 0 N N N 17.347 22.583 2.790 4.746 2.084 2.030 H021 HY5 49 HY5 H022 H3 H 0 0 N N N 17.068 21.017 3.623 4.696 0.652 3.128 H022 HY5 50 HY5 H032 H4 H 0 0 N N N 19.758 22.552 3.272 6.344 0.743 0.954 H032 HY5 51 HY5 H031 H5 H 0 0 N N N 19.119 21.756 4.750 5.565 -0.773 1.493 H031 HY5 52 HY5 H041 H6 H 0 0 N N N 19.749 19.564 4.012 4.341 -0.841 -0.452 H041 HY5 53 HY5 H051 H7 H 0 0 N N N 21.935 19.604 2.682 4.732 0.943 -2.189 H051 HY5 54 HY5 H052 H8 H 0 0 N N N 21.639 21.330 2.283 5.627 1.893 -0.978 H052 HY5 55 HY5 H073 H9 H 0 0 N N N 23.795 21.388 5.244 8.223 0.110 -2.806 H073 HY5 56 HY5 H072 H10 H 0 0 N N N 23.914 20.145 3.952 6.755 0.781 -3.556 H072 HY5 57 HY5 H071 H11 H 0 0 N N N 23.697 21.874 3.517 7.649 1.731 -2.345 H071 HY5 58 HY5 H091 H12 H 0 0 N N N 20.740 18.326 1.505 3.020 1.491 -1.772 H091 HY5 59 HY5 H111 H13 H 0 0 N N N 21.255 18.021 -0.936 0.928 3.973 1.012 H111 HY5 60 HY5 H113 H14 H 0 0 N N N 19.996 18.081 -2.215 2.500 3.198 1.323 H113 HY5 61 HY5 H112 H15 H 0 0 N N N 20.567 19.600 -1.444 2.357 4.447 0.062 H112 HY5 62 HY5 H141 H16 H 0 0 N N N 15.250 19.550 -1.097 -1.951 0.415 -0.100 H141 HY5 63 HY5 H151 H17 H 0 0 N N N 14.931 19.402 1.350 -3.113 0.279 -2.594 H151 HY5 64 HY5 H152 H18 H 0 0 N N N 13.470 18.800 0.496 -1.404 0.549 -3.014 H152 HY5 65 HY5 H153 H19 H 0 0 N N N 14.633 17.636 1.217 -1.863 -0.843 -2.004 H153 HY5 66 HY5 H162 H20 H 0 0 N N N 14.729 16.518 -0.999 -2.696 2.952 -0.335 H162 HY5 67 HY5 H161 H21 H 0 0 N N N 15.469 17.369 -2.398 -3.297 2.410 -1.921 H161 HY5 68 HY5 H201 H22 H 0 0 N N N 10.744 18.450 -2.427 -6.674 0.499 0.349 H201 HY5 69 HY5 H212 H23 H 0 0 N N N 8.866 16.662 -2.422 -7.824 3.401 0.039 H212 HY5 70 HY5 H211 H24 H 0 0 N N N 10.090 15.350 -2.340 -8.800 1.881 0.409 H211 HY5 71 HY5 H221 H25 H 0 0 N N N 11.140 16.185 -4.607 -7.453 1.531 2.531 H221 HY5 72 HY5 H222 H26 H 0 0 N N N 9.917 17.498 -4.690 -6.476 3.051 2.161 H222 HY5 73 HY5 H232 H27 H 0 0 N N N 17.161 17.054 1.448 -0.206 2.231 -3.078 H232 HY5 74 HY5 H231 H28 H 0 0 N N N 16.736 16.117 -0.024 -0.919 3.558 -2.124 H231 HY5 75 HY5 H241 H29 H 0 0 N N N 18.904 16.378 -0.987 1.160 4.339 -1.623 H241 HY5 76 HY5 H261 H30 H 0 0 N N N 18.919 20.703 -1.855 -0.652 0.051 0.918 H261 HY5 77 HY5 H281 H31 H 0 0 N N N 18.404 21.240 -3.776 1.387 -1.261 2.496 H281 HY5 78 HY5 H301 H32 H 0 0 N N N 17.597 17.573 -3.310 -0.385 -2.013 -0.585 H301 HY5 79 HY5 H312 H33 H 0 0 N N N 18.427 16.011 -5.250 -1.828 -4.287 -0.496 H312 HY5 80 HY5 H311 H34 H 0 0 N N N 19.561 16.450 -3.929 -1.979 -3.812 1.213 H311 HY5 81 HY5 H342 H35 H 0 0 N N N 19.130 15.012 -6.694 -4.843 -1.439 1.150 H342 HY5 82 HY5 H341 H36 H 0 0 N N N 19.142 16.185 -8.054 -5.845 -2.909 1.098 H341 HY5 83 HY5 H343 H37 H 0 0 N N N 20.399 14.905 -7.961 -4.298 -2.917 1.979 H343 HY5 84 HY5 H353 H38 H 0 0 N N N 20.966 15.143 -4.898 -3.550 -4.893 0.646 H353 HY5 85 HY5 H351 H39 H 0 0 N N N 22.159 14.973 -6.230 -5.097 -4.885 -0.235 H351 HY5 86 HY5 H352 H40 H 0 0 N N N 22.284 16.350 -5.083 -3.562 -4.823 -1.133 H352 HY5 87 HY5 H361 H41 H 0 0 N N N 21.433 17.104 -8.628 -5.559 -3.050 -1.880 H361 HY5 88 HY5 H372 H42 H 0 0 N N N 23.013 18.770 -7.944 -3.755 -0.664 -1.381 H372 HY5 89 HY5 H371 H43 H 0 0 N N N 22.554 18.482 -6.154 -5.185 -0.791 -2.580 H371 HY5 90 HY5 H381 H44 H 0 0 N N N 17.240 18.021 -6.288 0.606 -4.705 0.464 H381 HY5 91 HY5 H401 H45 H 0 0 N N N 15.426 19.131 -4.135 2.086 -2.460 -0.987 H401 HY5 92 HY5 H421 H46 H 0 0 N N N 17.391 20.571 -5.941 2.314 -3.465 1.889 H421 HY5 93 HY5 H441 H47 H 0 0 N N N 16.289 21.157 -0.338 0.074 0.608 2.958 H441 HY5 94 HY5 H461 H48 H 0 0 N N N 17.572 22.905 0.991 2.091 0.372 3.429 H461 HY5 95 HY5 H473 H49 H 0 0 N N N 20.032 22.557 1.161 1.951 2.473 4.309 H473 HY5 96 HY5 H472 H50 H 0 0 N N N 19.929 21.322 -0.139 3.556 2.419 3.542 H472 HY5 97 HY5 H471 H51 H 0 0 N N N 19.518 23.034 -0.493 2.226 3.307 2.761 H471 HY5 98 HY5 H171 H52 H 0 0 N N N 13.266 18.856 -2.161 -4.150 0.611 0.122 H171 HY5 99 HY5 H251 H53 H 0 0 N N N 19.176 15.375 1.019 1.916 3.395 -3.680 H251 HY5 100 HY5 H391 H54 H 0 0 N N N 16.545 16.050 -5.237 0.958 -5.040 -1.876 H391 HY5 101 HY5 H411 H55 H 0 0 N N N 14.507 20.071 -6.103 3.922 -3.926 -0.549 H411 HY5 102 HY5 H431 H56 H 0 0 N N N 16.533 22.394 -4.751 3.825 -1.618 1.996 H431 HY5 103 HY5 H451 H57 H 0 0 N N N 16.722 23.353 -0.961 -0.914 2.497 2.161 H451 HY5 104 # # 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 HY5 C36 C37 DOUB N N 1 HY5 C36 C33 SING N N 2 HY5 C34 C33 SING N N 3 HY5 C33 O32 SING N N 4 HY5 C33 C35 SING N N 5 HY5 O41 C40 SING N N 6 HY5 O32 C31 SING N N 7 HY5 C38 O39 SING N N 8 HY5 C38 C40 SING N N 9 HY5 C38 C30 SING N N 10 HY5 C40 C42 SING N N 11 HY5 C42 O43 SING N N 12 HY5 C42 C28 SING N N 13 HY5 C31 C30 SING N N 14 HY5 C30 O29 SING N N 15 HY5 O29 C28 SING N N 16 HY5 C22 C21 SING N N 17 HY5 C22 C20 SING N N 18 HY5 C28 O27 SING N N 19 HY5 C21 C20 SING N N 20 HY5 C20 C18 SING N N 21 HY5 O27 C26 SING N N 22 HY5 C18 O19 DOUB N N 23 HY5 C18 N17 SING N N 24 HY5 N17 C16 SING N N 25 HY5 C26 C12 SING N N 26 HY5 C26 C44 SING N N 27 HY5 C16 C14 SING N N 28 HY5 O45 C44 SING N N 29 HY5 C11 C10 SING N N 30 HY5 C12 C13 DOUB N N 31 HY5 C12 C10 SING N N 32 HY5 C44 C46 SING N N 33 HY5 C14 C13 SING N N 34 HY5 C14 C15 SING N N 35 HY5 C13 C23 SING N N 36 HY5 C10 C24 SING N N 37 HY5 C10 C09 SING N N 38 HY5 C24 C23 SING N N 39 HY5 C24 O25 SING N N 40 HY5 C47 C46 SING N N 41 HY5 C46 C01 SING N N 42 HY5 C09 C08 DOUB N E 43 HY5 C01 C08 SING N N 44 HY5 C01 C02 SING N N 45 HY5 C08 C04 SING N N 46 HY5 C02 C03 SING N N 47 HY5 C05 C04 SING N N 48 HY5 C05 O06 SING N N 49 HY5 C04 C03 SING N N 50 HY5 C07 O06 SING N N 51 HY5 C01 H011 SING N N 52 HY5 C02 H021 SING N N 53 HY5 C02 H022 SING N N 54 HY5 C03 H032 SING N N 55 HY5 C03 H031 SING N N 56 HY5 C04 H041 SING N N 57 HY5 C05 H051 SING N N 58 HY5 C05 H052 SING N N 59 HY5 C07 H073 SING N N 60 HY5 C07 H072 SING N N 61 HY5 C07 H071 SING N N 62 HY5 C09 H091 SING N N 63 HY5 C11 H111 SING N N 64 HY5 C11 H113 SING N N 65 HY5 C11 H112 SING N N 66 HY5 C14 H141 SING N N 67 HY5 C15 H151 SING N N 68 HY5 C15 H152 SING N N 69 HY5 C15 H153 SING N N 70 HY5 C16 H162 SING N N 71 HY5 C16 H161 SING N N 72 HY5 C20 H201 SING N N 73 HY5 C21 H212 SING N N 74 HY5 C21 H211 SING N N 75 HY5 C22 H221 SING N N 76 HY5 C22 H222 SING N N 77 HY5 C23 H232 SING N N 78 HY5 C23 H231 SING N N 79 HY5 C24 H241 SING N N 80 HY5 C26 H261 SING N N 81 HY5 C28 H281 SING N N 82 HY5 C30 H301 SING N N 83 HY5 C31 H312 SING N N 84 HY5 C31 H311 SING N N 85 HY5 C34 H342 SING N N 86 HY5 C34 H341 SING N N 87 HY5 C34 H343 SING N N 88 HY5 C35 H353 SING N N 89 HY5 C35 H351 SING N N 90 HY5 C35 H352 SING N N 91 HY5 C36 H361 SING N N 92 HY5 C37 H372 SING N N 93 HY5 C37 H371 SING N N 94 HY5 C38 H381 SING N N 95 HY5 C40 H401 SING N N 96 HY5 C42 H421 SING N N 97 HY5 C44 H441 SING N N 98 HY5 C46 H461 SING N N 99 HY5 C47 H473 SING N N 100 HY5 C47 H472 SING N N 101 HY5 C47 H471 SING N N 102 HY5 N17 H171 SING N N 103 HY5 O25 H251 SING N N 104 HY5 O39 H391 SING N N 105 HY5 O41 H411 SING N N 106 HY5 O43 H431 SING N N 107 HY5 O45 H451 SING N N 108 # # 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 HY5 InChI InChI 1.03 "InChI=1S/C36H57NO10/c1-8-35(4,5)45-17-25-29(40)30(41)31(42)34(46-25)47-32-27-23(18(2)15-37-33(43)20-9-10-20)13-26(38)36(27,6)14-24-21(16-44-7)11-12-22(24)19(3)28(32)39/h8,14,18-22,25-26,28-32,34,38-42H,1,9-13,15-17H2,2-7H3,(H,37,43)/b24-14-/t18-,19-,21-,22+,25-,26+,28-,29-,30+,31-,32-,34-,36+/m1/s1" HY5 InChIKey InChI 1.03 JBRXTTSSZMLHDF-CZMZLNQESA-N HY5 SMILES_CANONICAL CACTVS 3.385 "COC[C@H]1CC[C@H]\2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)\C=C1\2)[C@H](C)CNC(=O)C5CC5" HY5 SMILES CACTVS 3.385 "COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)C5CC5" HY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)O)O)[C@H](C)CNC(=O)C5CC5)O)C)COC" HY5 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C2CCC(C2=CC3(C(CC(=C3C(C1O)OC4C(C(C(C(O4)COC(C)(C)C=C)O)O)O)C(C)CNC(=O)C5CC5)O)C)COC" # _pdbx_chem_comp_identifier.comp_id HY5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]cyclopropanecarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HY5 "Create component" 2019-01-02 EBI HY5 "Initial release" 2020-01-29 RCSB ##