data_G4B # _chem_comp.id G4B _chem_comp.name "THALASSOSPIRAMIDE C" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H61 N5 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-24 _chem_comp.pdbx_modified_date 2019-06-21 _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 791.973 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G4B _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 6HGY _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 G4B C1 C1 C 0 1 N N N 5.551 -21.983 12.882 14.595 -2.773 -2.691 C1 G4B 1 G4B C2 C2 C 0 1 N N N 4.168 -21.378 12.785 13.174 -2.911 -2.139 C2 G4B 2 G4B C3 C3 C 0 1 N N N 3.571 -21.146 14.167 12.780 -1.622 -1.417 C3 G4B 3 G4B C4 C4 C 0 1 N N N 2.209 -20.471 14.056 11.359 -1.760 -0.865 C4 G4B 4 G4B C5 C5 C 0 1 N N N 1.594 -20.225 15.428 10.965 -0.470 -0.143 C5 G4B 5 G4B C6 C6 C 0 1 N N N 0.197 -19.637 15.283 9.544 -0.609 0.409 C6 G4B 6 G4B C7 C7 C 0 1 N N N -0.396 -19.363 16.643 9.155 0.661 1.120 C7 G4B 7 G4B C8 C8 C 0 1 N N N -1.614 -18.839 16.737 8.034 1.266 0.815 C8 G4B 8 G4B C15 C9 C 0 1 N N N -4.543 -15.220 17.693 2.601 1.284 0.256 C15 G4B 9 G4B C16 C10 C 0 1 Y N N -5.915 -15.173 18.342 3.336 2.402 0.950 C16 G4B 10 G4B C17 C11 C 0 1 Y N N -6.208 -16.014 19.434 4.330 3.093 0.284 C17 G4B 11 G4B C18 C12 C 0 1 Y N N -7.471 -15.967 20.046 5.005 4.119 0.918 C18 G4B 12 G4B C19 C13 C 0 1 Y N N -8.450 -15.075 19.579 4.683 4.454 2.226 C19 G4B 13 G4B C21 C14 C 0 1 Y N N -6.897 -14.276 17.884 3.010 2.738 2.251 C21 G4B 14 G4B C23 C15 C 0 1 N N N -4.530 -14.212 15.234 2.533 -1.171 -0.087 C23 G4B 15 G4B C30 C16 C 0 1 N N N -5.825 -10.607 16.023 0.641 -3.611 2.008 C30 G4B 16 G4B C31 C17 C 0 1 N N N -2.642 -11.764 14.085 -0.969 -2.217 -0.081 C31 G4B 17 G4B C34 C18 C 0 1 N N R -1.230 -11.950 12.033 -3.297 -2.630 -0.670 C34 G4B 18 G4B C36 C19 C 0 1 N N N -0.691 -13.360 11.765 -3.612 -1.596 -1.753 C36 G4B 19 G4B C38 C20 C 0 1 N N N -2.390 -15.316 11.625 -5.179 0.196 -1.615 C38 G4B 20 G4B C40 C21 C 0 1 N N S -3.742 -15.633 11.012 -6.574 0.743 -1.450 C40 G4B 21 G4B C9 C22 C 0 1 N N N -2.402 -18.520 15.487 7.053 0.607 -0.121 C9 G4B 22 G4B C10 C23 C 0 1 N N N -3.621 -17.709 15.868 5.694 0.559 0.528 C10 G4B 23 G4B O11 O1 O 0 1 N N N -4.625 -18.315 16.215 5.537 1.015 1.641 O11 G4B 24 G4B N12 N1 N 0 1 N N N -3.521 -16.336 15.792 4.653 0.010 -0.128 N12 G4B 25 G4B C13 C24 C 0 1 N N S -4.587 -15.421 16.163 3.332 -0.037 0.503 C13 G4B 26 G4B C20 C25 C 0 1 Y N N -8.160 -14.228 18.497 3.684 3.759 2.892 C20 G4B 27 G4B O22 O2 O 0 1 N N N -9.675 -15.034 20.177 5.345 5.462 2.852 O22 G4B 28 G4B O24 O3 O 0 1 N N N -4.929 -14.440 14.107 3.020 -1.871 -0.950 O24 G4B 29 G4B N25 N2 N 0 1 N N N -4.079 -12.987 15.587 1.278 -1.407 0.344 N25 G4B 30 G4B C26 C26 C 0 1 N N S -4.026 -11.828 14.689 0.502 -2.509 -0.229 C26 G4B 31 G4B C28 C27 C 0 1 N N N -4.398 -10.545 15.468 0.841 -3.808 0.504 C28 G4B 32 G4B C29 C28 C 0 1 N N N -4.230 -9.220 14.703 2.298 -4.183 0.228 C29 G4B 33 G4B O32 O4 O 0 1 N N N -1.714 -11.512 14.844 -1.338 -1.298 0.619 O32 G4B 34 G4B N33 N3 N 0 1 N N N -2.508 -11.986 12.760 -1.875 -2.978 -0.726 N33 G4B 35 G4B O37 O5 O 0 1 N N N -1.606 -14.207 11.074 -4.978 -1.132 -1.596 O37 G4B 36 G4B O39 O6 O 0 1 N N N -1.932 -15.960 12.555 -4.245 0.948 -1.763 O39 G4B 37 G4B C42 C29 C 0 1 N N N -3.892 -17.132 10.692 -6.569 1.862 -0.406 C42 G4B 38 G4B C43 C30 C 0 1 Y N N -5.281 -17.459 10.195 -5.821 3.053 -0.949 C43 G4B 39 G4B C44 C31 C 0 1 Y N N -6.357 -17.522 11.095 -6.457 3.936 -1.802 C44 G4B 40 G4B C45 C32 C 0 1 Y N N -7.649 -17.833 10.634 -5.774 5.028 -2.301 C45 G4B 41 G4B C46 C33 C 0 1 Y N N -7.871 -18.086 9.269 -4.450 5.238 -1.946 C46 G4B 42 G4B C47 C34 C 0 1 Y N N -6.792 -18.023 8.371 -3.814 4.350 -1.090 C47 G4B 43 G4B C48 C35 C 0 1 Y N N -5.502 -17.714 8.835 -4.503 3.263 -0.589 C48 G4B 44 G4B O49 O7 O 0 1 N N N -9.127 -18.385 8.825 -3.775 6.312 -2.436 O49 G4B 45 G4B N50 N4 N 0 1 N N N -3.908 -14.657 9.936 -7.457 -0.357 -0.998 N50 G4B 46 G4B C51 C36 C 0 1 N N N -3.445 -14.729 8.677 -7.327 -0.705 0.317 C51 G4B 47 G4B O52 O8 O 0 1 N N N -2.825 -15.679 8.221 -6.558 -0.109 1.041 O52 G4B 48 G4B C53 C37 C 0 1 N N S -3.660 -13.519 7.800 -8.158 -1.844 0.852 C53 G4B 49 G4B N55 N5 N 0 1 N N N -2.295 -13.001 7.611 -7.296 -3.056 0.909 N55 G4B 50 G4B C56 C38 C 0 1 N N N -1.568 -12.169 8.406 -6.095 -2.899 0.259 C56 G4B 51 G4B O57 O9 O 0 1 N N N -0.435 -11.869 8.057 -5.818 -1.854 -0.292 O57 G4B 52 G4B C58 C39 C 0 1 N N N -2.117 -11.551 9.692 -5.131 -4.057 0.249 C58 G4B 53 G4B C59 C40 C 0 1 N N N -1.250 -11.006 10.823 -4.140 -3.886 -0.904 C59 G4B 54 G4B C60 C41 C 0 1 N N N -4.399 -13.860 6.491 -8.663 -1.500 2.254 C60 G4B 55 G4B C61 C42 C 0 1 N N N -4.299 -12.730 5.451 -9.594 -0.289 2.179 C61 G4B 56 G4B C62 C43 C 0 1 N N N -5.857 -14.294 6.755 -9.427 -2.695 2.828 C62 G4B 57 G4B H1 H1 H 0 1 N N N 5.955 -22.139 11.871 14.876 -3.691 -3.205 H1 G4B 58 G4B H2 H2 H 0 1 N N N 6.211 -21.302 13.440 14.632 -1.938 -3.391 H2 G4B 59 G4B H3 H3 H 0 1 N N N 5.493 -22.948 13.406 15.287 -2.589 -1.869 H3 G4B 60 G4B H4 H4 H 0 1 N N N 4.233 -20.416 12.256 12.482 -3.095 -2.960 H4 G4B 61 G4B H5 H5 H 0 1 N N N 3.516 -22.062 12.222 13.137 -3.746 -1.439 H5 G4B 62 G4B H6 H6 H 0 1 N N N 3.455 -22.113 14.678 13.472 -1.438 -0.595 H6 G4B 63 G4B H7 H7 H 0 1 N N N 4.247 -20.503 14.750 12.817 -0.787 -2.117 H7 G4B 64 G4B H8 H8 H 0 1 N N N 2.329 -19.507 13.540 10.667 -1.944 -1.686 H8 G4B 65 G4B H9 H9 H 0 1 N N N 1.536 -21.117 13.473 11.322 -2.595 -0.165 H9 G4B 66 G4B H10 H10 H 0 1 N N N 1.532 -21.178 15.974 11.657 -0.287 0.678 H10 G4B 67 G4B H11 H11 H 0 1 N N N 2.227 -19.522 15.989 11.002 0.364 -0.843 H11 G4B 68 G4B H12 H12 H 0 1 N N N 0.256 -18.696 14.716 8.852 -0.792 -0.412 H12 G4B 69 G4B H13 H13 H 0 1 N N N -0.444 -20.351 14.744 9.507 -1.444 1.109 H13 G4B 70 G4B H14 H14 H 0 1 N N N 0.167 -19.592 17.536 9.801 1.074 1.882 H14 G4B 71 G4B H15 H15 H 0 1 N N N -2.042 -18.641 17.709 7.812 2.236 1.234 H15 G4B 72 G4B H16 H16 H 0 1 N N N -3.977 -16.053 18.137 1.587 1.217 0.648 H16 G4B 73 G4B H17 H17 H 0 1 N N N -4.026 -14.272 17.904 2.565 1.484 -0.815 H17 G4B 74 G4B H18 H18 H 0 1 N N N -5.458 -16.698 19.802 4.581 2.832 -0.734 H18 G4B 75 G4B H19 H19 H 0 1 N N N -7.690 -16.619 20.879 5.782 4.658 0.398 H19 G4B 76 G4B H20 H20 H 0 1 N N N -6.678 -13.619 17.055 2.229 2.199 2.768 H20 G4B 77 G4B H21 H21 H 0 1 N N N -6.048 -9.678 16.568 -0.397 -3.343 2.205 H21 G4B 78 G4B H22 H22 H 0 1 N N N -6.537 -10.724 15.192 0.883 -4.536 2.531 H22 G4B 79 G4B H23 H23 H 0 1 N N N -5.915 -11.464 16.707 1.295 -2.813 2.361 H23 G4B 80 G4B H24 H24 H 0 1 N N N -0.508 -11.500 12.730 -3.531 -2.213 0.309 H24 G4B 81 G4B H25 H25 H 0 1 N N N -0.448 -13.827 12.731 -2.928 -0.752 -1.659 H25 G4B 82 G4B H26 H26 H 0 1 N N N 0.224 -13.272 11.160 -3.493 -2.051 -2.736 H26 G4B 83 G4B H27 H27 H 0 1 N N N -4.496 -15.404 11.779 -6.931 1.133 -2.403 H27 G4B 84 G4B H28 H28 H 0 1 N N N -2.718 -19.455 15.001 6.994 1.180 -1.046 H28 G4B 85 G4B H29 H29 H 0 1 N N N -1.775 -17.940 14.794 7.387 -0.407 -0.342 H29 G4B 86 G4B H30 H30 H 0 1 N N N -2.662 -15.946 15.461 4.779 -0.355 -1.018 H30 G4B 87 G4B H31 H31 H 0 1 N N N -5.539 -15.929 15.950 3.447 -0.193 1.576 H31 G4B 88 G4B H32 H32 H 0 1 N N N -8.909 -13.539 18.136 3.430 4.021 3.908 H32 G4B 89 G4B H33 H33 H 0 1 N N N -9.703 -15.666 20.886 4.938 6.332 2.737 H33 G4B 90 G4B H34 H34 H 0 1 N N N -3.759 -12.862 16.526 0.889 -0.847 1.034 H34 G4B 91 G4B H35 H35 H 0 1 N N N -4.758 -11.963 13.879 0.747 -2.614 -1.286 H35 G4B 92 G4B H36 H36 H 0 1 N N N -3.723 -10.497 16.335 0.187 -4.605 0.152 H36 G4B 93 G4B H37 H37 H 0 1 N N N -4.522 -8.382 15.352 2.957 -3.438 0.674 H37 G4B 94 G4B H38 H38 H 0 1 N N N -3.179 -9.101 14.402 2.510 -5.161 0.663 H38 G4B 95 G4B H39 H39 H 0 1 N N N -4.869 -9.230 13.808 2.467 -4.220 -0.848 H39 G4B 96 G4B H40 H40 H 0 1 N N N -3.335 -12.189 12.236 -1.586 -3.757 -1.227 H40 G4B 97 G4B H41 H41 H 0 1 N N N -3.693 -17.713 11.604 -7.595 2.151 -0.177 H41 G4B 98 G4B H42 H42 H 0 1 N N N -3.162 -17.406 9.916 -6.080 1.509 0.502 H42 G4B 99 G4B H43 H43 H 0 1 N N N -6.192 -17.331 12.145 -7.488 3.772 -2.078 H43 G4B 100 G4B H44 H44 H 0 1 N N N -8.473 -17.878 11.331 -6.271 5.718 -2.967 H44 G4B 101 G4B H45 H45 H 0 1 N N N -6.955 -18.213 7.320 -2.784 4.514 -0.809 H45 G4B 102 G4B H46 H46 H 0 1 N N N -4.677 -17.673 8.140 -4.009 2.571 0.077 H46 G4B 103 G4B H47 H47 H 0 1 N N N -9.731 -18.385 9.558 -3.842 7.103 -1.885 H47 G4B 104 G4B H48 H48 H 0 1 N N N -4.430 -13.835 10.165 -8.082 -0.800 -1.594 H48 G4B 105 G4B H49 H49 H 0 1 N N N -4.257 -12.780 8.354 -9.004 -2.024 0.189 H49 G4B 106 G4B H50 H50 H 0 1 N N N -1.835 -13.305 6.777 -7.556 -3.875 1.360 H50 G4B 107 G4B H51 H51 H 0 1 N N N -2.749 -10.710 9.371 -4.588 -4.086 1.194 H51 G4B 108 G4B H52 H52 H 0 1 N N N -2.747 -12.328 10.149 -5.683 -4.988 0.118 H52 G4B 109 G4B H53 H53 H 0 1 N N N -0.222 -10.879 10.454 -4.686 -3.787 -1.841 H53 G4B 110 G4B H54 H54 H 0 1 N N N -1.649 -10.031 11.139 -3.486 -4.757 -0.954 H54 G4B 111 G4B H55 H55 H 0 1 N N N -3.886 -14.732 6.059 -7.816 -1.267 2.899 H55 G4B 112 G4B H56 H56 H 0 1 N N N -3.243 -12.461 5.302 -9.889 0.006 3.186 H56 G4B 113 G4B H57 H57 H 0 1 N N N -4.729 -13.070 4.497 -9.076 0.539 1.695 H57 G4B 114 G4B H58 H58 H 0 1 N N N -4.854 -11.851 5.810 -10.482 -0.548 1.601 H58 G4B 115 G4B H59 H59 H 0 1 N N N -5.870 -15.101 7.503 -8.763 -3.559 2.882 H59 G4B 116 G4B H60 H60 H 0 1 N N N -6.433 -13.435 7.131 -9.787 -2.451 3.827 H60 G4B 117 G4B H61 H61 H 0 1 N N N -6.307 -14.655 5.819 -10.274 -2.928 2.183 H61 G4B 118 # # 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 G4B C61 C60 SING N N 1 G4B C60 C62 SING N N 2 G4B C60 C53 SING N N 3 G4B N55 C53 SING N N 4 G4B N55 C56 SING N N 5 G4B C53 C51 SING N N 6 G4B O57 C56 DOUB N N 7 G4B O52 C51 DOUB N N 8 G4B C47 C48 DOUB Y N 9 G4B C47 C46 SING Y N 10 G4B C56 C58 SING N N 11 G4B C51 N50 SING N N 12 G4B O49 C46 SING N N 13 G4B C48 C43 SING Y N 14 G4B C46 C45 DOUB Y N 15 G4B C58 C59 SING N N 16 G4B N50 C40 SING N N 17 G4B C43 C42 SING N N 18 G4B C43 C44 DOUB Y N 19 G4B C45 C44 SING Y N 20 G4B C42 C40 SING N N 21 G4B C59 C34 SING N N 22 G4B C40 C38 SING N N 23 G4B O37 C38 SING N N 24 G4B O37 C36 SING N N 25 G4B C38 O39 DOUB N N 26 G4B C36 C34 SING N N 27 G4B C34 N33 SING N N 28 G4B N33 C31 SING N N 29 G4B C2 C1 SING N N 30 G4B C2 C3 SING N N 31 G4B C4 C3 SING N N 32 G4B C4 C5 SING N N 33 G4B C31 C26 SING N N 34 G4B C31 O32 DOUB N N 35 G4B O24 C23 DOUB N N 36 G4B C26 C28 SING N N 37 G4B C26 N25 SING N N 38 G4B C29 C28 SING N N 39 G4B C23 N25 SING N N 40 G4B C23 C13 SING N N 41 G4B C6 C5 SING N N 42 G4B C6 C7 SING N N 43 G4B C28 C30 SING N N 44 G4B C9 C10 SING N N 45 G4B C9 C8 SING N N 46 G4B N12 C10 SING N N 47 G4B N12 C13 SING N N 48 G4B C10 O11 DOUB N N 49 G4B C13 C15 SING N N 50 G4B C7 C8 DOUB N Z 51 G4B C15 C16 SING N N 52 G4B C21 C16 DOUB Y N 53 G4B C21 C20 SING Y N 54 G4B C16 C17 SING Y N 55 G4B C20 C19 DOUB Y N 56 G4B C17 C18 DOUB Y N 57 G4B C19 C18 SING Y N 58 G4B C19 O22 SING N N 59 G4B C1 H1 SING N N 60 G4B C1 H2 SING N N 61 G4B C1 H3 SING N N 62 G4B C2 H4 SING N N 63 G4B C2 H5 SING N N 64 G4B C3 H6 SING N N 65 G4B C3 H7 SING N N 66 G4B C4 H8 SING N N 67 G4B C4 H9 SING N N 68 G4B C5 H10 SING N N 69 G4B C5 H11 SING N N 70 G4B C6 H12 SING N N 71 G4B C6 H13 SING N N 72 G4B C7 H14 SING N N 73 G4B C8 H15 SING N N 74 G4B C15 H16 SING N N 75 G4B C15 H17 SING N N 76 G4B C17 H18 SING N N 77 G4B C18 H19 SING N N 78 G4B C21 H20 SING N N 79 G4B C30 H21 SING N N 80 G4B C30 H22 SING N N 81 G4B C30 H23 SING N N 82 G4B C34 H24 SING N N 83 G4B C36 H25 SING N N 84 G4B C36 H26 SING N N 85 G4B C40 H27 SING N N 86 G4B C9 H28 SING N N 87 G4B C9 H29 SING N N 88 G4B N12 H30 SING N N 89 G4B C13 H31 SING N N 90 G4B C20 H32 SING N N 91 G4B O22 H33 SING N N 92 G4B N25 H34 SING N N 93 G4B C26 H35 SING N N 94 G4B C28 H36 SING N N 95 G4B C29 H37 SING N N 96 G4B C29 H38 SING N N 97 G4B C29 H39 SING N N 98 G4B N33 H40 SING N N 99 G4B C42 H41 SING N N 100 G4B C42 H42 SING N N 101 G4B C44 H43 SING N N 102 G4B C45 H44 SING N N 103 G4B C47 H45 SING N N 104 G4B C48 H46 SING N N 105 G4B O49 H47 SING N N 106 G4B N50 H48 SING N N 107 G4B C53 H49 SING N N 108 G4B N55 H50 SING N N 109 G4B C58 H51 SING N N 110 G4B C58 H52 SING N N 111 G4B C59 H53 SING N N 112 G4B C59 H54 SING N N 113 G4B C60 H55 SING N N 114 G4B C61 H56 SING N N 115 G4B C61 H57 SING N N 116 G4B C61 H58 SING N N 117 G4B C62 H59 SING N N 118 G4B C62 H60 SING N N 119 G4B C62 H61 SING N N 120 # # 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 G4B InChI InChI 1.03 "InChI=1S/C43H61N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-17,19-22,27-28,31,34-35,38-39,49-50H,6-10,13,18,23-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-/t31-,34+,35+,38+,39+/m1/s1" G4B InChIKey InChI 1.03 VEICWPPPDFDHMQ-GMWCJVCTSA-N G4B SMILES_CANONICAL CACTVS 3.385 "CCCCCC\C=C/CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC2" G4B SMILES CACTVS 3.385 "CCCCCCC=CCC(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCC(=O)N[CH](C(C)C)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)OC2" G4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@H](C(=O)N[C@H](C(=O)OC2)Cc3ccc(cc3)O)C(C)C" G4B SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCC=CCC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)C)C(=O)NC2CCC(=O)NC(C(=O)NC(C(=O)OC2)Cc3ccc(cc3)O)C(C)C" # _pdbx_chem_comp_identifier.comp_id G4B _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 "(~{Z})-~{N}-[(2~{S})-3-(4-hydroxyphenyl)-1-[[(2~{S})-1-[[(3~{S},6~{S},11~{R})-3-[(4-hydroxyphenyl)methyl]-2,5,8-tris(oxidanylidene)-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]dec-3-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G4B "Create component" 2018-08-24 EBI G4B "Initial release" 2019-06-26 RCSB ##