data_SM8 # _chem_comp.id SM8 _chem_comp.name "SIMOCYCLINONE D8" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H42 Cl N O18" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 932.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SM8 _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 2Y3P _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 SM8 CL4 CL4 CL 0 0 N N N 3.158 14.783 10.314 -16.100 -2.328 2.435 CL4 SM8 1 SM8 C4G C4G C 0 1 Y N N 1.989 15.912 11.067 -15.835 -1.642 0.863 C4G SM8 2 SM8 C4F C4F C 0 1 Y N N 0.721 15.538 11.457 -16.907 -1.171 0.120 C4F SM8 3 SM8 O4B O4B O 0 1 N N N 0.341 14.247 11.259 -18.164 -1.250 0.628 O4B SM8 4 SM8 C4E C4E C 0 1 Y N N -0.121 16.487 12.036 -16.705 -0.619 -1.141 C4E SM8 5 SM8 C4D C4D C 0 1 Y N N 0.311 17.802 12.220 -15.446 -0.533 -1.665 C4D SM8 6 SM8 C4C C4C C 0 1 Y N N 1.595 18.164 11.821 -14.354 -1.003 -0.930 C4C SM8 7 SM8 C4H C4H C 0 1 Y N N 2.425 17.207 11.245 -14.549 -1.557 0.348 C4H SM8 8 SM8 O1D O1D O 0 1 N N N 21.629 35.722 16.354 12.482 -2.472 -1.184 O1D SM8 9 SM8 O4C O4C O 0 1 N N N 3.704 17.443 10.817 -13.493 -2.005 1.059 O4C SM8 10 SM8 C4I C4I C 0 1 N N N 4.291 18.671 10.919 -12.239 -1.936 0.586 C4I SM8 11 SM8 O4D O4D O 0 1 N N N 5.465 18.840 10.512 -11.322 -2.355 1.270 O4D SM8 12 SM8 C4B C4B C 0 1 N N N 2.124 19.547 11.987 -12.990 -0.924 -1.469 C4B SM8 13 SM8 O4A O4A O 0 1 N N N 1.366 20.535 12.541 -12.753 -0.393 -2.693 O4A SM8 14 SM8 C4A C4A C 0 1 N N N 3.515 19.787 11.514 -11.955 -1.391 -0.682 C4A SM8 15 SM8 C1D C1D C 0 1 N N S 16.412 33.937 15.510 6.819 -2.007 -0.665 C1D SM8 16 SM8 N4 N4 N 0 1 N N N 4.157 21.022 11.597 -10.631 -1.333 -1.146 N4 SM8 17 SM8 C3J C3J C 0 1 N N N 4.535 21.480 12.779 -9.706 -0.634 -0.460 C3J SM8 18 SM8 O3B O3B O 0 1 N N N 4.327 20.870 13.817 -9.996 -0.124 0.607 O3B SM8 19 SM8 C3I C3I C 0 1 N N N 5.153 22.667 12.727 -8.353 -0.488 -0.997 C3I SM8 20 SM8 C3H C3H C 0 1 N N N 5.596 23.287 13.814 -7.421 0.216 -0.306 C3H SM8 21 SM8 C1N C1N C 0 1 N N R 19.843 34.634 17.432 10.616 -2.158 0.341 C1N SM8 22 SM8 C3G C3G C 0 1 N N N 6.192 24.461 13.646 -6.117 0.357 -0.823 C3G SM8 23 SM8 C3F C3F C 0 1 N N N 6.662 25.144 14.683 -5.183 1.063 -0.130 C3F SM8 24 SM8 C3E C3E C 0 1 N N N 7.243 26.311 14.429 -3.880 1.204 -0.647 C3E SM8 25 SM8 C3D C3D C 0 1 N N N 7.736 27.050 15.414 -2.945 1.910 0.046 C3D SM8 26 SM8 C3C C3C C 0 1 N N N 8.312 28.211 15.127 -1.642 2.051 -0.472 C3C SM8 27 SM8 C3B C3B C 0 1 N N N 8.800 28.933 16.128 -0.709 2.756 0.220 C3B SM8 28 SM8 C3A C3A C 0 1 N N N 9.392 30.113 15.912 0.601 2.897 -0.300 C3A SM8 29 SM8 O3A O3A O 0 1 N N N 9.511 30.574 14.788 0.891 2.388 -1.366 O3A SM8 30 SM8 O2D O2D O 0 1 N N N 9.901 30.844 17.058 1.528 3.597 0.387 O2D SM8 31 SM8 C2C C2C C 0 1 N N R 10.051 32.239 16.818 2.829 3.700 -0.197 C2C SM8 32 SM8 C2D C2D C 0 1 N N R 9.224 32.987 17.856 3.482 5.016 0.235 C2D SM8 33 SM8 O2B O2B O 0 1 N N N 7.835 32.824 17.580 2.706 6.133 -0.274 O2B SM8 34 SM8 C2G C2G C 0 1 N N N 7.164 32.222 18.721 2.717 7.263 0.451 C2G SM8 35 SM8 C2H C2H C 0 1 N N N 7.755 31.013 19.389 1.935 8.464 -0.015 C2H SM8 36 SM8 O2C O2C O 0 1 N N N 6.127 32.735 19.105 3.353 7.317 1.476 O2C SM8 37 SM8 C2E C2E C 0 1 N N R 9.601 34.460 17.954 4.903 5.081 -0.330 C2E SM8 38 SM8 C2F C2F C 0 1 N N N 8.844 35.145 19.085 5.584 6.365 0.147 C2F SM8 39 SM8 O2A O2A O 0 1 N N N 11.000 34.551 18.216 5.648 3.949 0.126 O2A SM8 40 SM8 C2B C2B C 0 1 N N N 11.531 32.552 16.982 3.697 2.531 0.279 C2B SM8 41 SM8 C2A C2A C 0 1 N N R 11.767 34.048 17.124 5.110 2.692 -0.288 C2A SM8 42 SM8 C1A C1A C 0 1 Y N N 13.205 34.239 17.395 5.987 1.578 0.224 C1A SM8 43 SM8 C1S C1S C 0 1 Y N N 13.624 34.636 18.659 6.768 1.781 1.346 C1S SM8 44 SM8 C1R C1R C 0 1 Y N N 14.980 34.809 18.900 7.581 0.768 1.819 C1R SM8 45 SM8 C1Q C1Q C 0 1 Y N N 15.899 34.585 17.881 7.605 -0.457 1.158 C1Q SM8 46 SM8 C1P C1P C 0 1 N N N 17.357 34.784 18.160 8.473 -1.562 1.624 C1P SM8 47 SM8 O1G O1G O 0 1 N N N 17.716 35.360 19.174 8.653 -1.798 2.799 O1G SM8 48 SM8 C1B C1B C 0 1 Y N N 14.123 34.015 16.382 6.002 0.355 -0.436 C1B SM8 49 SM8 O1A O1A O 0 1 N N N 13.704 33.625 15.144 5.228 0.167 -1.538 O1A SM8 50 SM8 C1C C1C C 0 1 Y N N 15.473 34.188 16.623 6.805 -0.671 0.029 C1C SM8 51 SM8 O1B O1B O 0 1 N N N 15.886 33.096 14.480 5.982 -2.920 0.049 O1B SM8 52 SM8 C1E C1E C 0 1 N N S 17.898 33.796 15.820 8.244 -2.565 -0.722 C1E SM8 53 SM8 O1H O1H O 0 1 N N N 18.186 32.895 16.889 8.544 -3.635 0.192 O1H SM8 54 SM8 C1O C1O C 0 1 N N R 18.381 34.280 17.180 9.124 -2.382 0.517 C1O SM8 55 SM8 O1F O1F O 0 1 N N N 19.881 35.996 17.872 10.877 -0.754 0.405 O1F SM8 56 SM8 C1F C1F C 0 1 N N S 18.923 33.745 14.695 8.868 -2.675 -2.108 C1F SM8 57 SM8 O4E O4E O 0 1 N N N 18.260 34.021 13.459 8.049 -1.980 -3.050 O4E SM8 58 SM8 C1G C1G C 0 1 N N N 19.982 34.818 14.904 10.271 -2.067 -2.113 C1G SM8 59 SM8 C1H C1H C 0 1 N N R 20.747 34.605 16.204 11.090 -2.735 -0.998 C1H SM8 60 SM8 C1J C1J C 0 1 N N N 21.585 33.333 16.142 10.828 -4.242 -1.036 C1J SM8 61 SM8 C1I C1I C 0 1 N N N 22.409 33.256 17.406 11.384 -4.926 0.175 C1I SM8 62 SM8 C1K C1K C 0 1 N N N 23.899 33.085 17.367 11.680 -6.401 0.091 C1K SM8 63 SM8 C1L C1L C 0 1 N N N 21.772 33.350 18.577 11.629 -4.298 1.319 C1L SM8 64 SM8 C1M C1M C 0 1 N N N 20.350 33.729 18.528 11.371 -2.860 1.446 C1M SM8 65 SM8 O1C O1C O 0 1 N N N 19.586 33.298 19.376 11.780 -2.247 2.410 O1C SM8 66 SM8 HN4 HN4 H 0 1 N N N 4.330 21.557 10.770 -10.383 -1.797 -1.961 HN4 SM8 67 SM8 HO1A HO1A H 0 0 N N N 12.758 33.534 15.143 4.344 -0.172 -1.344 HO1A SM8 68 SM8 HO1B HO1B H 0 0 N N N 15.769 33.603 13.685 5.062 -2.632 0.126 HO1B SM8 69 SM8 H1D H1D H 0 1 N N N 16.468 34.934 15.049 6.437 -1.891 -1.679 H1D SM8 70 SM8 HO1D HO1D H 0 0 N N N 21.824 35.850 17.275 12.835 -2.797 -2.023 HO1D SM8 71 SM8 H1F H1F H 0 1 N N N 19.394 32.751 14.683 8.930 -3.725 -2.392 H1F SM8 72 SM8 HO1F HO1F H 0 0 N N N 19.889 36.022 18.822 11.810 -0.523 0.306 HO1F SM8 73 SM8 H11G H11G H 0 0 N N N 20.693 34.782 14.065 10.746 -2.248 -3.077 H11G SM8 74 SM8 H21G H21G H 0 0 N N N 19.478 35.795 14.956 10.207 -0.994 -1.930 H21G SM8 75 SM8 H11J H11J H 0 0 N N N 20.928 32.454 16.067 9.753 -4.416 -1.082 H11J SM8 76 SM8 H21J H21J H 0 0 N N N 22.241 33.350 15.259 11.294 -4.662 -1.928 H21J SM8 77 SM8 H11K H11K H 0 0 N N N 24.237 33.043 16.321 12.705 -6.548 -0.248 H11K SM8 78 SM8 H21K H21K H 0 0 N N N 24.379 33.936 17.873 11.555 -6.853 1.075 H21K SM8 79 SM8 H31K H31K H 0 0 N N N 24.174 32.151 17.878 10.993 -6.870 -0.614 H31K SM8 80 SM8 H1L H1L H 0 1 N N N 22.275 33.158 19.513 12.020 -4.850 2.160 H1L SM8 81 SM8 H1R H1R H 0 1 N N N 15.321 35.117 19.877 8.193 0.926 2.695 H1R SM8 82 SM8 H1S H1S H 0 1 N N N 12.903 34.808 19.445 6.744 2.734 1.854 H1S SM8 83 SM8 H2A H2A H 0 1 N N N 11.467 34.583 16.211 5.072 2.653 -1.376 H2A SM8 84 SM8 H12B H12B H 0 0 N N N 11.904 32.046 17.885 3.740 2.529 1.368 H12B SM8 85 SM8 H22B H22B H 0 0 N N N 12.063 32.199 16.086 3.269 1.592 -0.072 H22B SM8 86 SM8 H2C H2C H 0 1 N N N 9.711 32.536 15.815 2.744 3.672 -1.283 H2C SM8 87 SM8 H2D H2D H 0 1 N N N 9.447 32.548 18.840 3.520 5.064 1.323 H2D SM8 88 SM8 H2E H2E H 0 1 N N N 9.341 34.958 17.008 4.862 5.074 -1.419 H2E SM8 89 SM8 H12F H12F H 0 0 N N N 9.523 35.310 19.934 5.626 6.372 1.236 H12F SM8 90 SM8 H22F H22F H 0 0 N N N 8.456 36.112 18.733 6.596 6.411 -0.256 H22F SM8 91 SM8 H32F H32F H 0 0 N N N 8.007 34.507 19.404 5.016 7.228 -0.201 H32F SM8 92 SM8 H12H H12H H 0 0 N N N 7.899 30.216 18.645 1.429 8.227 -0.951 H12H SM8 93 SM8 H22H H22H H 0 0 N N N 8.725 31.278 19.835 1.196 8.731 0.740 H22H SM8 94 SM8 H32H H32H H 0 0 N N N 7.073 30.660 20.177 2.614 9.302 -0.171 H32H SM8 95 SM8 H3B H3B H 0 1 N N N 8.717 28.560 17.138 -0.966 3.208 1.166 H3B SM8 96 SM8 H3C H3C H 0 1 N N N 8.382 28.559 14.107 -1.385 1.599 -1.418 H3C SM8 97 SM8 H3D H3D H 0 1 N N N 7.670 26.711 16.437 -3.202 2.362 0.992 H3D SM8 98 SM8 H3E H3E H 0 1 N N N 7.315 26.662 13.410 -3.623 0.752 -1.594 H3E SM8 99 SM8 H3F H3F H 0 1 N N N 6.575 24.766 15.691 -5.440 1.515 0.816 H3F SM8 100 SM8 H3G H3G H 0 1 N N N 6.296 24.867 12.651 -5.860 -0.095 -1.770 H3G SM8 101 SM8 H3H H3H H 0 1 N N N 5.476 22.853 14.796 -7.678 0.668 0.641 H3H SM8 102 SM8 H3I H3I H 0 1 N N N 5.296 23.137 11.765 -8.096 -0.940 -1.943 H3I SM8 103 SM8 HO4A HO4A H 0 0 N N N 1.190 20.327 13.451 -11.820 -0.392 -2.946 HO4A SM8 104 SM8 HO4B HO4B H 0 0 N N N 0.252 14.082 10.328 -18.431 -0.474 1.140 HO4B SM8 105 SM8 H4D H4D H 0 1 N N N -0.346 18.533 12.668 -15.295 -0.104 -2.644 H4D SM8 106 SM8 H4E H4E H 0 1 N N N -1.116 16.202 12.345 -17.549 -0.256 -1.710 H4E SM8 107 SM8 HO4E HO4E H 0 0 N N N 17.324 34.082 13.608 8.375 -2.019 -3.959 HO4E SM8 108 # 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 SM8 CL4 C4G SING N N 1 SM8 O4D C4I DOUB N N 2 SM8 O4C C4I SING N N 3 SM8 O4C C4H SING N N 4 SM8 C4I C4A SING N N 5 SM8 C4G C4H DOUB Y N 6 SM8 C4G C4F SING Y N 7 SM8 C4H C4C SING Y N 8 SM8 O4B C4F SING N N 9 SM8 C4F C4E DOUB Y N 10 SM8 C4A N4 SING N N 11 SM8 C4A C4B DOUB N N 12 SM8 N4 C3J SING N N 13 SM8 C4C C4B SING N N 14 SM8 C4C C4D DOUB Y N 15 SM8 C4B O4A SING N N 16 SM8 C4E C4D SING Y N 17 SM8 C3I C3J SING N N 18 SM8 C3I C3H DOUB N N 19 SM8 C3J O3B DOUB N N 20 SM8 O4E C1F SING N N 21 SM8 C3G C3H SING N N 22 SM8 C3G C3F DOUB N N 23 SM8 C3E C3F SING N N 24 SM8 C3E C3D DOUB N N 25 SM8 O1B C1D SING N N 26 SM8 C1F C1G SING N N 27 SM8 C1F C1E SING N N 28 SM8 O3A C3A DOUB N E 29 SM8 C1G C1H SING N N 30 SM8 C3C C3D SING N N 31 SM8 C3C C3B DOUB N N 32 SM8 O1A C1B SING N N 33 SM8 C1D C1E SING N N 34 SM8 C1D C1C SING N E 35 SM8 C1E O1H SING N N 36 SM8 C1E C1O SING N N 37 SM8 C3A C3B SING N N 38 SM8 C3A O2D SING N E 39 SM8 C1J C1H SING N N 40 SM8 C1J C1I SING N N 41 SM8 C1H O1D SING N N 42 SM8 C1H C1N SING N E 43 SM8 C1B C1C DOUB Y N 44 SM8 C1B C1A SING Y N 45 SM8 C1C C1Q SING Y N 46 SM8 C2C C2B SING N N 47 SM8 C2C O2D SING N N 48 SM8 C2C C2D SING N N 49 SM8 O1H C1O SING N N 50 SM8 C2B C2A SING N N 51 SM8 C2A C1A SING N N 52 SM8 C2A O2A SING N N 53 SM8 C1O C1N SING N N 54 SM8 C1O C1P SING N N 55 SM8 C1K C1I SING N N 56 SM8 C1A C1S DOUB Y N 57 SM8 C1I C1L DOUB N N 58 SM8 C1N O1F SING N N 59 SM8 C1N C1M SING N N 60 SM8 O2B C2D SING N N 61 SM8 O2B C2G SING N N 62 SM8 C2D C2E SING N N 63 SM8 C1Q C1P SING N N 64 SM8 C1Q C1R DOUB Y N 65 SM8 C2E O2A SING N N 66 SM8 C2E C2F SING N N 67 SM8 C1P O1G DOUB N N 68 SM8 C1M C1L SING N N 69 SM8 C1M O1C DOUB N N 70 SM8 C1S C1R SING Y N 71 SM8 C2G O2C DOUB N N 72 SM8 C2G C2H SING N N 73 SM8 N4 HN4 SING N N 74 SM8 O1A HO1A SING N N 75 SM8 O1B HO1B SING N N 76 SM8 C1D H1D SING N N 77 SM8 O1D HO1D SING N N 78 SM8 C1F H1F SING N N 79 SM8 O1F HO1F SING N N 80 SM8 C1G H11G SING N N 81 SM8 C1G H21G SING N N 82 SM8 C1J H11J SING N N 83 SM8 C1J H21J SING N N 84 SM8 C1K H11K SING N N 85 SM8 C1K H21K SING N N 86 SM8 C1K H31K SING N N 87 SM8 C1L H1L SING N N 88 SM8 C1R H1R SING N N 89 SM8 C1S H1S SING N N 90 SM8 C2A H2A SING N N 91 SM8 C2B H12B SING N N 92 SM8 C2B H22B SING N N 93 SM8 C2C H2C SING N N 94 SM8 C2D H2D SING N N 95 SM8 C2E H2E SING N N 96 SM8 C2F H12F SING N N 97 SM8 C2F H22F SING N N 98 SM8 C2F H32F SING N N 99 SM8 C2H H12H SING N N 100 SM8 C2H H22H SING N N 101 SM8 C2H H32H SING N N 102 SM8 C3B H3B SING N N 103 SM8 C3C H3C SING N N 104 SM8 C3D H3D SING N N 105 SM8 C3E H3E SING N N 106 SM8 C3F H3F SING N N 107 SM8 C3G H3G SING N N 108 SM8 C3H H3H SING N N 109 SM8 C3I H3I SING N N 110 SM8 O4A HO4A SING N N 111 SM8 O4B HO4B SING N N 112 SM8 C4D H4D SING N N 113 SM8 C4E H4E SING N N 114 SM8 O4E HO4E SING N N 115 # 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 SM8 SMILES ACDLabs 12.01 "Clc2c(O)ccc1C(O)=C(C(=O)Oc12)NC(=O)\C=C\C=C\C=C\C=C\C(=O)OC3CC(OC(C)C3OC(=O)C)c8ccc7C(=O)C56OC6(C(O)CC4(O)CC(=CC(=O)C45O)C)C(O)c7c8O" SM8 SMILES_CANONICAL CACTVS 3.352 "C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)[C@@H](O)c5c4O" SM8 SMILES CACTVS 3.352 "C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)[CH](O)c5c4O" SM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)[C@@H]([C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)O)OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C" SM8 SMILES "OpenEye OEToolkits" 1.6.1 "CC1C(C(CC(O1)c2ccc3c(c2O)C(C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C" SM8 InChI InChI 1.03 ;InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30+,38-,41+,43-,44+,45-,46-/m1/s1 ; SM8 InChIKey InChI 1.03 PLEGMCYXNQPJNV-VHSVXIAXSA-N # 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 SM8 "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R)-4-O-acetyl-1,5-anhydro-3-O-{(2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoyl}-2,6-dideoxy-1-[(4aR,6S,6aS,7S,12aS,12bR)-4a,6,7,8,12b-pentahydroxy-3-methyl-1,12-dioxo-1,4,4a,5,6,7,12,12b-octahydro-6a,12a-epoxytetraphen-9-yl]-D-arabino-hexitol ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SM8 "Create component" 2009-06-19 EBI SM8 "Modify aromatic_flag" 2011-06-04 RCSB SM8 "Modify descriptor" 2011-06-04 RCSB #