data_SG9
# 
_chem_comp.id                                    SG9 
_chem_comp.name                                  Spongistatin-1 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C63 H95 Cl O21" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-01-18 
_chem_comp.pdbx_modified_date                    2018-05-25 
_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                        1223.869 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SG9 
_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        6FII 
_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 
SG9 C4   C1  C  0 1 N N N 21.342 -26.676 -46.187 21.342 -26.676 -46.187 C4   SG9 1   
SG9 C5   C2  C  0 1 N N S 22.432 -26.691 -47.264 22.432 -26.691 -47.264 C5   SG9 2   
SG9 C6   C3  C  0 1 N N N 23.582 -25.737 -46.858 23.582 -25.737 -46.858 C6   SG9 3   
SG9 C7   C4  C  0 1 N N S 24.060 -26.063 -45.424 24.060 -26.063 -45.424 C7   SG9 4   
SG9 C8   C5  C  0 1 N N N 25.146 -25.069 -44.988 25.146 -25.069 -44.988 C8   SG9 5   
SG9 C10  C6  C  0 1 N N N 26.190 -26.924 -43.619 26.190 -26.924 -43.619 C10  SG9 6   
SG9 C13  C7  C  0 1 N N N 25.999 -30.103 -43.173 25.999 -30.103 -43.173 C13  SG9 7   
SG9 C15  C8  C  0 1 N N S 25.399 -31.345 -41.100 25.399 -31.345 -41.100 C15  SG9 8   
SG9 C17  C9  C  0 1 N N N 25.001 -32.691 -38.924 25.001 -32.691 -38.924 C17  SG9 9   
SG9 C20  C10 C  0 1 N N N 23.933 -35.798 -36.815 23.933 -35.798 -36.815 C20  SG9 10  
SG9 C21  C11 C  0 1 N N S 24.708 -36.340 -35.610 24.708 -36.340 -35.610 C21  SG9 11  
SG9 C22  C12 C  0 1 N N N 24.846 -35.257 -34.520 24.846 -35.257 -34.520 C22  SG9 12  
SG9 C24  C13 C  0 1 N N N 27.030 -34.358 -35.278 27.030 -34.358 -35.278 C24  SG9 13  
SG9 C26  C14 C  0 1 N N N 27.510 -31.875 -34.713 27.510 -31.875 -34.713 C26  SG9 14  
SG9 C28  C15 C  0 1 N N N 25.778 -30.608 -33.467 25.778 -30.608 -33.467 C28  SG9 15  
SG9 C1   C16 C  0 1 N N N 21.079 -27.116 -42.376 21.079 -27.116 -42.376 C1   SG9 16  
SG9 C11  C17 C  0 1 N N S 25.113 -27.884 -44.133 25.113 -27.884 -44.133 C11  SG9 17  
SG9 C12  C18 C  0 1 N N N 25.620 -29.322 -44.403 25.620 -29.322 -44.403 C12  SG9 18  
SG9 C14  C19 C  0 1 N N R 24.831 -30.418 -42.245 24.831 -30.418 -42.245 C14  SG9 19  
SG9 C16  C20 C  0 1 N N S 24.419 -31.804 -39.983 24.419 -31.804 -39.983 C16  SG9 20  
SG9 C18  C21 C  0 1 N N N 24.296 -34.013 -38.640 24.296 -34.013 -38.640 C18  SG9 21  
SG9 C19  C22 C  0 1 N N S 24.850 -34.735 -37.407 24.850 -34.735 -37.407 C19  SG9 22  
SG9 C2   C23 C  0 1 N N N 20.765 -26.617 -43.766 20.765 -26.617 -43.766 C2   SG9 23  
SG9 C23  C24 C  0 1 N N S 25.547 -34.021 -35.116 25.547 -34.021 -35.116 C23  SG9 24  
SG9 C25  C25 C  0 1 N N S 27.866 -33.102 -35.566 27.866 -33.102 -35.566 C25  SG9 25  
SG9 C27  C26 C  0 1 N N R 25.993 -31.664 -34.528 25.993 -31.664 -34.528 C27  SG9 26  
SG9 C29  C27 C  0 1 N N N 25.050 -29.509 -33.686 25.050 -29.509 -33.686 C29  SG9 27  
SG9 C3   C28 C  0 1 N N R 21.905 -26.879 -44.771 21.905 -26.879 -44.771 C3   SG9 28  
SG9 C30  C29 C  0 1 N N N 24.391 -29.192 -35.008 24.391 -29.192 -35.008 C30  SG9 29  
SG9 C31  C30 C  0 1 N N N 22.868 -29.383 -34.966 22.868 -29.383 -34.966 C31  SG9 30  
SG9 C32  C31 C  0 1 N N N 22.436 -30.855 -34.840 22.436 -30.855 -34.840 C32  SG9 31  
SG9 C33  C32 C  0 1 N N R 20.900 -30.943 -34.744 20.900 -30.943 -34.744 C33  SG9 32  
SG9 C34  C33 C  0 1 N N R 20.449 -32.399 -34.490 20.449 -32.399 -34.490 C34  SG9 33  
SG9 C35  C34 C  0 1 N N S 18.918 -32.465 -34.613 18.918 -32.465 -34.613 C35  SG9 34  
SG9 C36  C35 C  0 1 N N N 18.439 -31.917 -35.970 18.439 -31.917 -35.970 C36  SG9 35  
SG9 C37  C36 C  0 1 N N R 18.937 -30.489 -36.222 18.937 -30.489 -36.222 C37  SG9 36  
SG9 C38  C37 C  0 1 N N S 18.488 -30.057 -37.655 18.488 -30.057 -37.655 C38  SG9 37  
SG9 C39  C38 C  0 1 N N R 19.483 -29.029 -38.271 19.483 -29.029 -38.271 C39  SG9 38  
SG9 C40  C39 C  0 1 N N S 19.447 -28.842 -39.810 19.447 -28.842 -39.810 C40  SG9 39  
SG9 C41  C40 C  0 1 N N R 20.240 -27.534 -40.078 20.240 -27.534 -40.078 C41  SG9 40  
SG9 C42  C41 C  0 1 N N R 19.743 -26.382 -39.176 19.743 -26.382 -39.176 C42  SG9 41  
SG9 C43  C42 C  0 1 N N R 19.906 -26.659 -37.667 19.906 -26.659 -37.667 C43  SG9 42  
SG9 C44  C43 C  0 1 N N N 19.387 -25.448 -36.842 19.387 -25.448 -36.842 C44  SG9 43  
SG9 C45  C44 C  0 1 N N N 19.423 -25.630 -35.337 19.423 -25.630 -35.337 C45  SG9 44  
SG9 C46  C45 C  0 1 N N N 20.733 -25.690 -34.583 20.733 -25.690 -34.583 C46  SG9 45  
SG9 C47  C46 C  0 1 N N S 21.804 -24.764 -35.192 21.804 -24.764 -35.192 C47  SG9 46  
SG9 C48  C47 C  0 1 N N N 21.391 -23.312 -35.063 21.391 -23.312 -35.063 C48  SG9 47  
SG9 C49  C48 C  0 1 N N N 21.243 -22.483 -36.112 21.243 -22.483 -36.112 C49  SG9 48  
SG9 C50  C49 C  0 1 N N N 20.475 -21.235 -36.078 20.475 -21.235 -36.078 C50  SG9 49  
SG9 C51  C50 C  0 1 N N N 20.352 -20.430 -37.154 20.352 -20.430 -37.154 C51  SG9 50  
SG9 C52  C51 C  0 1 N N N 22.429 -28.966 -48.222 22.429 -28.966 -48.222 C52  SG9 51  
SG9 C53  C52 C  0 1 N N N 22.780 -30.394 -47.906 22.780 -30.394 -47.906 C53  SG9 52  
SG9 C54  C53 C  0 1 N N N 26.845 -24.575 -43.221 26.845 -24.575 -43.221 C54  SG9 53  
SG9 C55  C54 C  0 1 N N N 27.274 -30.423 -42.901 27.274 -30.423 -42.901 C55  SG9 54  
SG9 C56  C55 C  0 1 N N N 23.531 -30.986 -42.873 23.531 -30.986 -42.873 C56  SG9 55  
SG9 C57  C56 C  0 1 N N N 27.105 -33.208 -41.171 27.105 -33.208 -41.171 C57  SG9 56  
SG9 C58  C57 C  0 1 N N N 27.026 -34.708 -41.203 27.026 -34.708 -41.203 C58  SG9 57  
SG9 C59  C58 C  0 1 N N N 23.714 -30.586 -39.358 23.714 -30.586 -39.358 C59  SG9 58  
SG9 C60  C59 C  0 1 N N N 24.740 -38.123 -34.041 24.740 -38.123 -34.041 C60  SG9 59  
SG9 C61  C60 C  0 1 N N N 21.150 -33.329 -35.488 21.150 -33.329 -35.488 C61  SG9 60  
SG9 C62  C61 C  0 1 N N N 20.158 -30.026 -40.512 20.158 -30.026 -40.512 C62  SG9 61  
SG9 C63  C62 C  0 1 N N N 18.281 -25.745 -34.663 18.281 -25.745 -34.663 C63  SG9 62  
SG9 C9   C63 C  0 1 N N S 25.665 -25.477 -43.598 25.665 -25.477 -43.598 C9   SG9 63  
SG9 O1   O1  O  0 1 N N N 22.210 -27.470 -42.071 22.210 -27.470 -42.071 O1   SG9 64  
SG9 O11  O2  O  0 1 N N N 24.580 -27.399 -45.370 24.580 -27.399 -45.370 O11  SG9 65  
SG9 O15  O3  O  0 1 N N N 26.018 -32.527 -41.668 26.018 -32.527 -41.668 O15  SG9 66  
SG9 O17  O4  O  0 1 N N N 25.998 -32.317 -38.335 25.998 -32.317 -38.335 O17  SG9 67  
SG9 O21  O5  O  0 1 N N N 24.093 -37.554 -35.165 24.093 -37.554 -35.165 O21  SG9 68  
SG9 O23  O6  O  0 1 N N N 25.020 -33.695 -36.416 25.020 -33.695 -36.416 O23  SG9 69  
SG9 O25  O7  O  0 1 N N N 27.767 -32.742 -36.961 27.767 -32.742 -36.961 O25  SG9 70  
SG9 O27  O8  O  0 1 N N N 25.358 -32.918 -34.192 25.358 -32.918 -34.192 O27  SG9 71  
SG9 O33  O9  O  0 1 N N N 20.357 -30.417 -35.975 20.357 -30.417 -35.975 O33  SG9 72  
SG9 O35  O10 O  0 1 N N N 18.359 -31.699 -33.542 18.359 -31.699 -33.542 O35  SG9 73  
SG9 O37  O11 O  0 1 N N N 18.268 -29.608 -35.319 18.268 -29.608 -35.319 O37  SG9 74  
SG9 O38  O12 O  0 1 N N N 17.177 -29.485 -37.617 17.177 -29.485 -37.617 O38  SG9 75  
SG9 O41  O13 O  0 1 N N N 20.063 -27.166 -41.467 20.063 -27.166 -41.467 O41  SG9 76  
SG9 O42  O14 O  0 1 N N N 20.414 -25.163 -39.536 20.414 -25.163 -39.536 O42  SG9 77  
SG9 O43  O15 O  0 1 N N N 19.153 -27.849 -37.488 19.153 -27.849 -37.488 O43  SG9 78  
SG9 O47  O16 O  0 1 N N N 23.053 -25.043 -34.574 23.053 -25.043 -34.574 O47  SG9 79  
SG9 O5   O17 O  0 1 N N N 22.939 -28.031 -47.385 22.939 -28.031 -47.385 O5   SG9 80  
SG9 O52  O18 O  0 1 N N N 21.731 -28.642 -49.179 21.731 -28.642 -49.179 O52  SG9 81  
SG9 O57  O19 O  0 1 N N N 28.110 -32.627 -40.756 28.110 -32.627 -40.756 O57  SG9 82  
SG9 O7   O20 O  0 1 N N N 22.956 -25.943 -44.525 22.956 -25.943 -44.525 O7   SG9 83  
SG9 O9   O21 O  0 1 N N N 24.624 -25.303 -42.629 24.624 -25.303 -42.629 O9   SG9 84  
SG9 CL1  CL1 CL 0 0 N N N 19.705 -20.811 -34.561 19.705 -20.811 -34.561 CL1  SG9 85  
SG9 H041 H1  H  0 0 N N N 20.824 -25.706 -46.224 20.824 -25.706 -46.224 H041 SG9 86  
SG9 H042 H2  H  0 0 N N N 20.626 -27.483 -46.400 20.626 -27.483 -46.400 H042 SG9 87  
SG9 H05  H3  H  0 1 N N N 22.004 -26.352 -48.219 22.004 -26.352 -48.219 H05  SG9 88  
SG9 H062 H4  H  0 0 N N N 24.421 -25.860 -47.558 24.421 -25.860 -47.558 H062 SG9 89  
SG9 H061 H5  H  0 0 N N N 23.223 -24.698 -46.895 23.223 -24.698 -46.895 H061 SG9 90  
SG9 H081 H6  H  0 0 N N N 25.975 -25.086 -45.711 25.975 -25.086 -45.711 H081 SG9 91  
SG9 H082 H7  H  0 0 N N N 24.722 -24.055 -44.941 24.722 -24.055 -44.941 H082 SG9 92  
SG9 H101 H8  H  0 0 N N N 26.479 -27.218 -42.599 26.479 -27.218 -42.599 H101 SG9 93  
SG9 H102 H9  H  0 0 N N N 27.068 -26.980 -44.279 27.068 -26.980 -44.279 H102 SG9 94  
SG9 H15  H10 H  0 1 N N N 26.188 -30.764 -40.600 26.188 -30.764 -40.600 H15  SG9 95  
SG9 H201 H11 H  0 0 N N N 22.978 -35.355 -36.496 22.978 -35.355 -36.496 H201 SG9 96  
SG9 H202 H12 H  0 0 N N N 23.741 -36.597 -37.546 23.741 -36.597 -37.546 H202 SG9 97  
SG9 H21  H13 H  0 1 N N N 25.724 -36.575 -35.959 25.724 -36.575 -35.959 H21  SG9 98  
SG9 H222 H14 H  0 0 N N N 23.848 -34.973 -34.156 23.848 -34.973 -34.156 H222 SG9 99  
SG9 H221 H15 H  0 0 N N N 25.443 -35.651 -33.684 25.443 -35.651 -33.684 H221 SG9 100 
SG9 H241 H16 H  0 0 N N N 27.147 -35.064 -36.113 27.147 -35.064 -36.113 H241 SG9 101 
SG9 H242 H17 H  0 0 N N N 27.394 -34.824 -34.350 27.394 -34.824 -34.350 H242 SG9 102 
SG9 H262 H18 H  0 0 N N N 27.967 -31.999 -33.720 27.967 -31.999 -33.720 H262 SG9 103 
SG9 H261 H19 H  0 0 N N N 27.928 -30.981 -35.200 27.928 -30.981 -35.200 H261 SG9 104 
SG9 H28  H20 H  0 1 N N N 26.230 -30.747 -32.496 26.230 -30.747 -32.496 H28  SG9 105 
SG9 H11  H21 H  0 1 N N N 24.312 -27.939 -43.381 24.312 -27.939 -43.381 H11  SG9 106 
SG9 H121 H22 H  0 0 N N N 24.824 -29.873 -44.925 24.824 -29.872 -44.925 H121 SG9 107 
SG9 H122 H23 H  0 0 N N N 26.506 -29.256 -45.052 26.506 -29.256 -45.052 H122 SG9 108 
SG9 H14  H24 H  0 1 N N N 24.552 -29.472 -41.759 24.552 -29.472 -41.759 H14  SG9 109 
SG9 H16  H25 H  0 1 N N N 23.635 -32.388 -40.487 23.635 -32.388 -40.487 H16  SG9 110 
SG9 H181 H26 H  0 0 N N N 23.227 -33.812 -38.477 23.227 -33.812 -38.478 H181 SG9 111 
SG9 H182 H27 H  0 0 N N N 24.417 -34.670 -39.514 24.417 -34.669 -39.514 H182 SG9 112 
SG9 H19  H28 H  0 1 N N N 25.820 -35.189 -37.658 25.820 -35.189 -37.658 H19  SG9 113 
SG9 H022 H29 H  0 0 N N N 20.583 -25.533 -43.717 20.583 -25.533 -43.717 H022 SG9 114 
SG9 H021 H30 H  0 0 N N N 19.858 -27.125 -44.124 19.858 -27.125 -44.125 H021 SG9 115 
SG9 H25  H31 H  0 1 N N N 28.914 -33.354 -35.349 28.914 -33.354 -35.349 H25  SG9 116 
SG9 H27  H32 H  0 1 N N N 25.582 -31.291 -35.478 25.582 -31.291 -35.478 H27  SG9 117 
SG9 H29  H33 H  0 1 N N N 24.926 -28.809 -32.873 24.926 -28.809 -32.873 H29  SG9 118 
SG9 H03  H34 H  0 1 N N N 22.261 -27.914 -44.661 22.261 -27.914 -44.661 H03  SG9 119 
SG9 H302 H35 H  0 0 N N N 24.809 -29.856 -35.779 24.809 -29.856 -35.779 H302 SG9 120 
SG9 H301 H36 H  0 0 N N N 24.608 -28.146 -35.269 24.608 -28.146 -35.269 H301 SG9 121 
SG9 H311 H37 H  0 0 N N N 22.471 -28.829 -34.102 22.472 -28.829 -34.103 H311 SG9 122 
SG9 H312 H38 H  0 0 N N N 22.440 -28.973 -35.893 22.440 -28.973 -35.893 H312 SG9 123 
SG9 H321 H39 H  0 0 N N N 22.779 -31.413 -35.724 22.779 -31.413 -35.724 H321 SG9 124 
SG9 H322 H40 H  0 0 N N N 22.884 -31.291 -33.935 22.884 -31.291 -33.935 H322 SG9 125 
SG9 H33  H41 H  0 1 N N N 20.568 -30.324 -33.897 20.568 -30.324 -33.897 H33  SG9 126 
SG9 H34  H42 H  0 1 N N N 20.738 -32.687 -33.469 20.738 -32.687 -33.468 H34  SG9 127 
SG9 H351 H43 H  0 0 N N N 18.604 -33.516 -34.529 18.604 -33.516 -34.529 H351 SG9 128 
SG9 H362 H44 H  0 0 N N N 17.339 -31.917 -35.985 17.339 -31.917 -35.985 H362 SG9 129 
SG9 H361 H45 H  0 0 N N N 18.816 -32.571 -36.770 18.816 -32.571 -36.770 H361 SG9 130 
SG9 H381 H46 H  0 0 N N N 18.484 -30.952 -38.294 18.484 -30.952 -38.294 H381 SG9 131 
SG9 H39  H47 H  0 1 N N N 20.499 -29.355 -38.003 20.499 -29.355 -38.003 H39  SG9 132 
SG9 H40  H48 H  0 1 N N N 18.410 -28.746 -40.165 18.410 -28.746 -40.165 H40  SG9 133 
SG9 H41  H49 H  0 1 N N N 21.304 -27.716 -39.867 21.304 -27.716 -39.867 H41  SG9 134 
SG9 H421 H50 H  0 0 N N N 18.667 -26.259 -39.370 18.667 -26.259 -39.370 H421 SG9 135 
SG9 H43  H51 H  0 1 N N N 20.969 -26.824 -37.439 20.969 -26.824 -37.439 H43  SG9 136 
SG9 H441 H52 H  0 0 N N N 20.006 -24.574 -37.094 20.006 -24.574 -37.094 H441 SG9 137 
SG9 H442 H53 H  0 0 N N N 18.345 -25.257 -37.137 18.345 -25.257 -37.137 H442 SG9 138 
SG9 H461 H54 H  0 0 N N N 20.555 -25.387 -33.541 20.555 -25.387 -33.541 H461 SG9 139 
SG9 H462 H55 H  0 0 N N N 21.106 -26.724 -34.605 21.106 -26.725 -34.605 H462 SG9 140 
SG9 H471 H56 H  0 0 N N N 21.874 -25.000 -36.264 21.874 -25.000 -36.264 H471 SG9 141 
SG9 H48  H57 H  0 1 N N N 21.205 -22.921 -34.074 21.205 -22.921 -34.074 H48  SG9 142 
SG9 H49  H59 H  0 1 N N N 21.722 -22.755 -37.041 21.722 -22.755 -37.041 H49  SG9 143 
SG9 H511 H60 H  0 0 N N N 19.777 -19.519 -37.084 19.777 -19.519 -37.084 H511 SG9 144 
SG9 H512 H61 H  0 0 N N N 20.829 -20.697 -38.086 20.829 -20.697 -38.085 H512 SG9 145 
SG9 H533 H63 H  0 0 N N N 22.320 -31.059 -48.652 22.320 -31.059 -48.652 H533 SG9 146 
SG9 H532 H64 H  0 0 N N N 23.873 -30.517 -47.930 23.873 -30.517 -47.930 H532 SG9 147 
SG9 H531 H65 H  0 0 N N N 22.404 -30.651 -46.905 22.404 -30.651 -46.904 H531 SG9 148 
SG9 H543 H66 H  0 0 N N N 27.222 -24.860 -42.228 27.222 -24.860 -42.228 H543 SG9 149 
SG9 H541 H67 H  0 0 N N N 27.647 -24.691 -43.965 27.647 -24.691 -43.965 H541 SG9 150 
SG9 H542 H68 H  0 0 N N N 26.513 -23.527 -43.200 26.513 -23.527 -43.200 H542 SG9 151 
SG9 H551 H69 H  0 0 N N N 27.518 -30.933 -41.981 27.518 -30.933 -41.981 H551 SG9 152 
SG9 H552 H70 H  0 0 N N N 28.056 -30.171 -43.602 28.056 -30.171 -43.602 H552 SG9 153 
SG9 H563 H71 H  0 0 N N N 22.787 -31.161 -42.082 22.787 -31.160 -42.082 H563 SG9 154 
SG9 H562 H72 H  0 0 N N N 23.130 -30.265 -43.601 23.130 -30.265 -43.601 H562 SG9 155 
SG9 H561 H73 H  0 0 N N N 23.754 -31.935 -43.382 23.754 -31.935 -43.382 H561 SG9 156 
SG9 H582 H74 H  0 0 N N N 27.963 -35.133 -40.815 27.963 -35.133 -40.815 H582 SG9 157 
SG9 H583 H75 H  0 0 N N N 26.185 -35.044 -40.578 26.185 -35.044 -40.578 H583 SG9 158 
SG9 H581 H76 H  0 0 N N N 26.871 -35.045 -42.239 26.871 -35.045 -42.239 H581 SG9 159 
SG9 H592 H77 H  0 0 N N N 23.025 -30.925 -38.571 23.025 -30.925 -38.570 H592 SG9 160 
SG9 H593 H78 H  0 0 N N N 24.465 -29.911 -38.922 24.465 -29.911 -38.922 H593 SG9 161 
SG9 H591 H79 H  0 0 N N N 23.148 -30.051 -40.135 23.148 -30.051 -40.135 H591 SG9 162 
SG9 H601 H80 H  0 0 N N N 24.223 -39.049 -33.749 24.222 -39.049 -33.749 H601 SG9 163 
SG9 H602 H81 H  0 0 N N N 25.785 -38.352 -34.297 25.785 -38.352 -34.297 H602 SG9 164 
SG9 H603 H82 H  0 0 N N N 24.715 -37.410 -33.204 24.715 -37.410 -33.204 H603 SG9 165 
SG9 H612 H83 H  0 0 N N N 20.831 -34.366 -35.310 20.831 -34.367 -35.310 H612 SG9 166 
SG9 H613 H84 H  0 0 N N N 20.883 -33.034 -36.514 20.883 -33.034 -36.514 H613 SG9 167 
SG9 H611 H85 H  0 0 N N N 22.240 -33.253 -35.357 22.240 -33.253 -35.357 H611 SG9 168 
SG9 H621 H86 H  0 0 N N N 19.598 -30.954 -40.324 19.598 -30.954 -40.324 H621 SG9 169 
SG9 H623 H87 H  0 0 N N N 20.202 -29.837 -41.595 20.202 -29.837 -41.595 H623 SG9 170 
SG9 H622 H88 H  0 0 N N N 21.179 -30.127 -40.116 21.179 -30.127 -40.116 H622 SG9 171 
SG9 H631 H89 H  0 0 N N N 18.298 -25.879 -33.591 18.298 -25.879 -33.591 H631 SG9 172 
SG9 H632 H90 H  0 0 N N N 17.338 -25.704 -35.188 17.338 -25.704 -35.188 H632 SG9 173 
SG9 H025 H91 H  0 0 N N N 26.853 -32.643 -37.199 26.853 -32.643 -37.199 H025 SG9 174 
SG9 H352 H92 H  0 0 N N N 18.662 -32.047 -32.712 18.662 -32.047 -32.711 H352 SG9 175 
SG9 H37  H93 H  0 1 N N N 18.507 -29.828 -34.426 18.507 -29.828 -34.426 H37  SG9 176 
SG9 H382 H94 H  0 0 N N N 16.569 -30.111 -37.242 16.569 -30.111 -37.242 H382 SG9 177 
SG9 H422 H95 H  0 0 N N N 20.107 -24.456 -38.980 20.107 -24.456 -38.980 H422 SG9 178 
SG9 H472 H96 H  0 0 N N N 23.263 -25.963 -34.684 23.263 -25.963 -34.684 H472 SG9 179 
SG9 H09  H97 H  0 1 N N N 24.944 -25.555 -41.771 24.944 -25.555 -41.771 H09  SG9 180 
# 
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 
SG9 O52 C52  DOUB N N 1   
SG9 C52 C53  SING N N 2   
SG9 C52 O5   SING N N 3   
SG9 O5  C5   SING N N 4   
SG9 C5  C6   SING N N 5   
SG9 C5  C4   SING N N 6   
SG9 C6  C7   SING N N 7   
SG9 C4  C3   SING N N 8   
SG9 C7  O11  SING N N 9   
SG9 C7  C8   SING N N 10  
SG9 C7  O7   SING N N 11  
SG9 O11 C11  SING N N 12  
SG9 C8  C9   SING N N 13  
SG9 C3  O7   SING N N 14  
SG9 C3  C2   SING N N 15  
SG9 C12 C11  SING N N 16  
SG9 C12 C13  SING N N 17  
SG9 C11 C10  SING N N 18  
SG9 C2  C1   SING N N 19  
SG9 C10 C9   SING N N 20  
SG9 C9  C54  SING N N 21  
SG9 C9  O9   SING N N 22  
SG9 C13 C55  DOUB N N 23  
SG9 C13 C14  SING N N 24  
SG9 C56 C14  SING N N 25  
SG9 C1  O1   DOUB N N 26  
SG9 C1  O41  SING N N 27  
SG9 C14 C15  SING N N 28  
SG9 O15 C57  SING N N 29  
SG9 O15 C15  SING N N 30  
SG9 O41 C41  SING N N 31  
SG9 C58 C57  SING N N 32  
SG9 C57 O57  DOUB N N 33  
SG9 C15 C16  SING N N 34  
SG9 C62 C40  SING N N 35  
SG9 C41 C40  SING N N 36  
SG9 C41 C42  SING N N 37  
SG9 C16 C59  SING N N 38  
SG9 C16 C17  SING N N 39  
SG9 C40 C39  SING N N 40  
SG9 O42 C42  SING N N 41  
SG9 C42 C43  SING N N 42  
SG9 C17 C18  SING N N 43  
SG9 C17 O17  DOUB N N 44  
SG9 C18 C19  SING N N 45  
SG9 C39 C38  SING N N 46  
SG9 C39 O43  SING N N 47  
SG9 C43 O43  SING N N 48  
SG9 C43 C44  SING N N 49  
SG9 C38 O38  SING N N 50  
SG9 C38 C37  SING N N 51  
SG9 C19 C20  SING N N 52  
SG9 C19 O23  SING N N 53  
SG9 C51 C50  DOUB N N 54  
SG9 O25 C25  SING N N 55  
SG9 C44 C45  SING N N 56  
SG9 C20 C21  SING N N 57  
SG9 O23 C23  SING N N 58  
SG9 C37 O33  SING N N 59  
SG9 C37 C36  SING N N 60  
SG9 C37 O37  SING N N 61  
SG9 C49 C50  SING N N 62  
SG9 C49 C48  DOUB N E 63  
SG9 C50 CL1  SING N N 64  
SG9 O33 C33  SING N N 65  
SG9 C36 C35  SING N N 66  
SG9 C21 O21  SING N N 67  
SG9 C21 C22  SING N N 68  
SG9 C25 C24  SING N N 69  
SG9 C25 C26  SING N N 70  
SG9 C61 C34  SING N N 71  
SG9 C45 C63  DOUB N N 72  
SG9 C45 C46  SING N N 73  
SG9 C24 C23  SING N N 74  
SG9 C47 C48  SING N N 75  
SG9 C47 C46  SING N N 76  
SG9 C47 O47  SING N N 77  
SG9 O21 C60  SING N N 78  
SG9 C23 C22  SING N N 79  
SG9 C23 O27  SING N N 80  
SG9 C30 C31  SING N N 81  
SG9 C30 C29  SING N N 82  
SG9 C31 C32  SING N N 83  
SG9 C32 C33  SING N N 84  
SG9 C33 C34  SING N N 85  
SG9 C26 C27  SING N N 86  
SG9 C35 C34  SING N N 87  
SG9 C35 O35  SING N N 88  
SG9 C27 O27  SING N N 89  
SG9 C27 C28  SING N N 90  
SG9 C29 C28  DOUB N Z 91  
SG9 C4  H041 SING N N 92  
SG9 C4  H042 SING N N 93  
SG9 C5  H05  SING N N 94  
SG9 C6  H062 SING N N 95  
SG9 C6  H061 SING N N 96  
SG9 C8  H081 SING N N 97  
SG9 C8  H082 SING N N 98  
SG9 C10 H101 SING N N 99  
SG9 C10 H102 SING N N 100 
SG9 C15 H15  SING N N 101 
SG9 C20 H201 SING N N 102 
SG9 C20 H202 SING N N 103 
SG9 C21 H21  SING N N 104 
SG9 C22 H222 SING N N 105 
SG9 C22 H221 SING N N 106 
SG9 C24 H241 SING N N 107 
SG9 C24 H242 SING N N 108 
SG9 C26 H262 SING N N 109 
SG9 C26 H261 SING N N 110 
SG9 C28 H28  SING N N 111 
SG9 C11 H11  SING N N 112 
SG9 C12 H121 SING N N 113 
SG9 C12 H122 SING N N 114 
SG9 C14 H14  SING N N 115 
SG9 C16 H16  SING N N 116 
SG9 C18 H181 SING N N 117 
SG9 C18 H182 SING N N 118 
SG9 C19 H19  SING N N 119 
SG9 C2  H022 SING N N 120 
SG9 C2  H021 SING N N 121 
SG9 C25 H25  SING N N 122 
SG9 C27 H27  SING N N 123 
SG9 C29 H29  SING N N 124 
SG9 C3  H03  SING N N 125 
SG9 C30 H302 SING N N 126 
SG9 C30 H301 SING N N 127 
SG9 C31 H311 SING N N 128 
SG9 C31 H312 SING N N 129 
SG9 C32 H321 SING N N 130 
SG9 C32 H322 SING N N 131 
SG9 C33 H33  SING N N 132 
SG9 C34 H34  SING N N 133 
SG9 C35 H351 SING N N 134 
SG9 C36 H362 SING N N 135 
SG9 C36 H361 SING N N 136 
SG9 C38 H381 SING N N 137 
SG9 C39 H39  SING N N 138 
SG9 C40 H40  SING N N 139 
SG9 C41 H41  SING N N 140 
SG9 C42 H421 SING N N 141 
SG9 C43 H43  SING N N 142 
SG9 C44 H441 SING N N 143 
SG9 C44 H442 SING N N 144 
SG9 C46 H461 SING N N 145 
SG9 C46 H462 SING N N 146 
SG9 C47 H471 SING N N 147 
SG9 C48 H48  SING N N 148 
SG9 C49 H49  SING N N 149 
SG9 C51 H511 SING N N 150 
SG9 C51 H512 SING N N 151 
SG9 C53 H533 SING N N 152 
SG9 C53 H532 SING N N 153 
SG9 C53 H531 SING N N 154 
SG9 C54 H543 SING N N 155 
SG9 C54 H541 SING N N 156 
SG9 C54 H542 SING N N 157 
SG9 C55 H551 SING N N 158 
SG9 C55 H552 SING N N 159 
SG9 C56 H563 SING N N 160 
SG9 C56 H562 SING N N 161 
SG9 C56 H561 SING N N 162 
SG9 C58 H582 SING N N 163 
SG9 C58 H583 SING N N 164 
SG9 C58 H581 SING N N 165 
SG9 C59 H592 SING N N 166 
SG9 C59 H593 SING N N 167 
SG9 C59 H591 SING N N 168 
SG9 C60 H601 SING N N 169 
SG9 C60 H602 SING N N 170 
SG9 C60 H603 SING N N 171 
SG9 C61 H612 SING N N 172 
SG9 C61 H613 SING N N 173 
SG9 C61 H611 SING N N 174 
SG9 C62 H621 SING N N 175 
SG9 C62 H623 SING N N 176 
SG9 C62 H622 SING N N 177 
SG9 C63 H631 SING N N 178 
SG9 C63 H632 SING N N 179 
SG9 O25 H025 SING N N 180 
SG9 O35 H352 SING N N 181 
SG9 O37 H37  SING N N 182 
SG9 O38 H382 SING N N 183 
SG9 O42 H422 SING N N 184 
SG9 O47 H472 SING N N 185 
SG9 O9  H09  SING N N 186 
# 
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 
SG9 InChI            InChI                1.03  
;InChI=1S/C63H95ClO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36-,37-,38-,39-,42-,43+,44+,45+,46-,47+,48+,49+,51+,52-,53-,55-,56+,57-,58-,59+,60+,61-,62-,63-/m1/s1
;
SG9 InChIKey         InChI                1.03  ICXJVZHDZFXYQC-XKQUEHJYSA-N 
SG9 SMILES_CANONICAL CACTVS               3.385 
;CO[C@H]1C[C@H]2CC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)C(=C)C[C@H]3C[C@](C)(O)C[C@@]4(C[C@H](C[C@H](CC(=O)O[C@@H]5[C@@H](C)[C@@H](O[C@H](CC(=C)C[C@H](O)/C=C/C(Cl)=C)[C@H]5O)[C@H](O)[C@@]6(O)C[C@H](O)[C@@H](C)[C@@H](CCC\C=C/[C@H]7C[C@H](O)C[C@](C1)(O2)O7)O6)O4)OC(C)=O)O3
;
SG9 SMILES           CACTVS               3.385 
"CO[CH]1C[CH]2CC(=O)[CH](C)[CH](OC(C)=O)[CH](C)C(=C)C[CH]3C[C](C)(O)C[C]4(C[CH](C[CH](CC(=O)O[CH]5[CH](C)[CH](O[CH](CC(=C)C[CH](O)C=CC(Cl)=C)[CH]5O)[CH](O)[C]6(O)C[CH](O)[CH](C)[CH](CCCC=C[CH]7C[CH](O)C[C](C1)(O2)O7)O6)O4)OC(C)=O)O3" 
SG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 
;C[C@H]1[C@H]2CCC/C=C\[C@H]3C[C@@H](C[C@]4(O3)C[C@H](C[C@H](O4)CC(=O)[C@H]([C@H]([C@@H](C(=C)C[C@H]5C[C@](C[C@]6(O5)C[C@H](C[C@@H](O6)CC(=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@](O2)(C[C@@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C@@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O
;
SG9 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1C2CCCC=CC3CC(CC4(O3)CC(CC(O4)CC(=O)C(C(C(C(=C)CC5CC(CC6(O5)CC(CC(O6)CC(=O)OC7C(C(C(C(O2)(CC1O)O)O)OC(C7O)CC(=C)CC(C=CC(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SG9 "Create component" 2018-01-18 EBI  
SG9 "Initial release"  2018-05-30 RCSB 
# 
