data_P8X # _chem_comp.id P8X _chem_comp.name DESMETHYL-HBA _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H58 N4 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-15 _chem_comp.pdbx_modified_date 2012-09-14 _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 866.950 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P8X _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 4AU1 _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 P8X C1 C1 C 0 1 N N R 0.278 36.607 12.913 -0.765 2.344 0.538 C1 P8X 1 P8X C2 C2 C 0 1 N N S -0.411 38.045 12.925 -1.976 3.292 0.532 C2 P8X 2 P8X C3 C3 C 0 1 N N S -1.362 37.967 14.180 -3.163 2.390 0.154 C3 P8X 3 P8X C4 C4 C 0 1 N N N -1.687 36.465 14.295 -2.582 1.020 -0.085 C4 P8X 4 P8X C5 C5 C 0 1 N N N -2.782 35.856 14.884 -3.300 -0.081 -0.414 C5 P8X 5 P8X C6 C6 C 0 1 N N N -2.900 34.406 15.007 -2.655 -1.306 -0.616 C6 P8X 6 P8X C7 C7 C 0 1 N N S -4.027 33.558 15.635 -3.356 -2.612 -0.932 C7 P8X 7 P8X C8 C8 C 0 1 N N S -3.161 32.493 16.377 -2.230 -3.650 -0.736 C8 P8X 8 P8X C9 C9 C 0 1 N N N -2.011 32.385 15.357 -0.984 -2.776 -0.731 C9 P8X 9 P8X C10 C10 C 0 1 N N N -1.205 31.340 15.127 0.278 -3.259 -0.836 C10 P8X 10 P8X C11 C11 C 0 1 N N N -0.244 31.244 14.030 1.423 -2.458 -0.896 C11 P8X 11 P8X C12 C12 C 0 1 N N N 0.801 30.140 13.948 2.850 -2.988 -0.885 C12 P8X 12 P8X C13 C13 C 0 1 N N N 1.513 30.481 12.662 3.675 -1.732 -1.055 C13 P8X 13 P8X C14 C14 C 0 1 N N N 0.946 31.610 12.205 2.792 -0.727 -1.093 C14 P8X 14 P8X C15 C15 C 0 1 N N R 1.329 32.344 10.932 3.227 0.699 -1.267 C15 P8X 15 P8X C16 C16 C 0 1 N N N 1.303 33.867 10.916 2.240 1.681 -0.711 C16 P8X 16 P8X C17 C17 C 0 1 N N R 2.203 34.826 10.117 2.588 2.703 0.349 C17 P8X 17 P8X C18 C18 C 0 1 N N R 2.007 36.161 10.871 1.375 3.655 0.392 C18 P8X 18 P8X C19 C19 C 0 1 N N R 0.594 35.959 11.500 0.315 2.868 -0.406 C19 P8X 19 P8X C20 C20 C 0 1 N N N 1.508 36.456 13.863 -0.198 2.238 1.956 C20 P8X 20 P8X N21 N21 N 0 1 N N N -0.744 35.795 13.577 -1.238 1.034 0.096 N21 P8X 21 P8X N22 N22 N 0 1 N N N -1.854 33.630 14.786 -1.358 -1.508 -0.594 N22 P8X 22 P8X N23 N23 N 0 1 N N N -0.098 32.072 12.998 1.528 -1.154 -0.979 N23 P8X 23 P8X N24 N24 N 0 1 N N N 0.462 34.486 11.628 1.024 1.768 -1.060 N24 P8X 24 P8X C25 C25 C 0 1 N N N 0.638 39.168 12.993 -2.186 3.901 1.920 C25 P8X 25 P8X C26 C26 C 0 1 N N N -1.322 38.285 11.671 -1.787 4.394 -0.513 C26 P8X 26 P8X C27 C27 C 0 1 N N N -2.175 39.530 11.704 -3.027 5.249 -0.571 C27 P8X 27 P8X O28 O28 O 0 1 N N N -3.279 39.540 12.181 -3.966 5.002 0.149 O28 P8X 28 P8X O29 O29 O 0 1 N N N -1.618 40.578 11.170 -3.089 6.285 -1.422 O29 P8X 29 P8X C30 C30 C 0 1 N N N -0.811 38.518 15.508 -4.175 2.342 1.301 C30 P8X 30 P8X C31 C31 C 0 1 N N N -0.947 40.037 15.668 -5.419 1.573 0.851 C31 P8X 31 P8X C32 C32 C 0 1 N N N -0.549 40.578 17.010 -6.471 1.645 1.928 C32 P8X 32 P8X O33 O33 O 0 1 N N N -0.664 39.974 18.020 -6.248 2.249 2.951 O33 P8X 33 P8X O34 O34 O 0 1 N N N -0.108 41.793 16.973 -7.655 1.038 1.752 O34 P8X 34 P8X C36 C36 C 0 1 N N N -4.998 34.328 16.548 -4.504 -2.864 0.048 C36 P8X 35 P8X C37 C37 C 0 1 N N N -4.839 32.738 14.586 -3.861 -2.624 -2.376 C37 P8X 36 P8X C38 C38 C 0 1 N N N -5.615 33.588 13.635 -4.417 -3.985 -2.703 C38 P8X 37 P8X O39 O39 O 0 1 N N N -6.829 33.670 13.725 -4.475 -4.836 -1.847 O39 P8X 38 P8X O40 O40 O 0 1 N N N -4.887 34.140 12.680 -4.847 -4.254 -3.946 O40 P8X 39 P8X C41 C41 C 0 1 N N N -2.640 32.957 17.748 -2.388 -4.380 0.599 C41 P8X 40 P8X C42 C42 C 0 1 N N N -1.840 31.907 18.520 -1.333 -5.484 0.705 C42 P8X 41 P8X C43 C43 C 0 1 N N N -1.714 32.269 19.975 -1.489 -6.203 2.020 C43 P8X 42 P8X O44 O44 O 0 1 N N N -1.581 31.266 20.749 -2.355 -5.868 2.793 O44 P8X 43 P8X O45 O45 O 0 1 N N N -1.757 33.405 20.376 -0.666 -7.216 2.333 O45 P8X 44 P8X C46 C46 C 0 1 N N N 1.913 30.378 14.977 3.166 -3.668 0.449 C46 P8X 45 P8X C47 C47 C 0 1 N N N 0.160 28.750 14.126 3.080 -3.951 -2.051 C47 P8X 46 P8X C48 C48 C 0 1 N N N 2.716 29.744 12.105 5.175 -1.634 -1.161 C48 P8X 47 P8X C49 C49 C 0 1 N N N 2.684 28.220 12.033 5.784 -1.592 0.243 C49 P8X 48 P8X C50 C50 C 0 1 N N N 1.482 27.687 11.311 7.284 -1.493 0.138 C50 P8X 49 P8X O51 O51 O 0 1 N N N 1.107 26.494 11.708 7.812 -1.459 -0.948 O51 P8X 50 P8X O52 O52 O 0 1 N N N 0.902 28.332 10.473 8.033 -1.442 1.250 O52 P8X 51 P8X C54 C54 C 0 1 N N N 1.662 34.864 8.676 3.853 3.469 -0.045 C54 P8X 52 P8X C55 C55 C 0 1 N N N 3.694 34.401 10.058 2.778 2.021 1.705 C55 P8X 53 P8X C56 C56 C 0 1 N N N 4.249 34.040 11.438 4.048 1.169 1.674 C56 P8X 54 P8X C57 C57 C 0 1 N N N 5.286 32.955 11.463 4.235 0.497 3.010 C57 P8X 55 P8X O58 O58 O 0 1 N N N 6.278 33.103 12.107 3.435 0.681 3.896 O58 P8X 56 P8X O59 O59 O 0 1 N N N 4.980 31.815 10.840 5.291 -0.306 3.216 O59 P8X 57 P8X C60 C60 C 0 1 N N N 2.077 37.453 10.028 1.700 4.983 -0.295 C60 P8X 58 P8X C61 C61 C 0 1 N N N 3.485 37.922 9.764 1.917 4.747 -1.768 C61 P8X 59 P8X O62 O62 O 0 1 N N N 3.868 38.289 8.679 1.731 3.649 -2.237 O62 P8X 60 P8X O63 O63 O 0 1 N N N 4.221 37.930 10.800 2.316 5.756 -2.558 O63 P8X 61 P8X C64 C64 C 0 1 N N N 0.581 31.678 9.786 3.413 0.979 -2.759 C64 P8X 62 P8X H5 H5 H 0 1 N N N -3.579 36.477 15.267 -4.373 -0.012 -0.521 H5 P8X 63 P8X H8 H8 H 0 1 N N N -3.704 31.540 16.462 -2.205 -4.357 -1.565 H8 P8X 64 P8X H20 H20 H 0 1 N N N 1.910 35.435 13.783 -0.990 1.936 2.642 H20 P8X 65 P8X H30 H30 H 0 1 N N N -1.355 38.035 16.333 -3.728 1.839 2.159 H30 P8X 66 P8X H60 H60 H 0 1 N N N 1.585 37.266 9.062 0.871 5.677 -0.157 H60 P8X 67 P8X H20A H20A H 0 0 N N N 2.285 37.180 13.575 0.600 1.496 1.974 H20A P8X 68 P8X H30A H30A H 0 0 N N N 0.256 38.259 15.571 -4.456 3.357 1.580 H30A P8X 69 P8X H60A H60A H 0 0 N N N 1.540 38.249 10.565 2.605 5.406 0.141 H60A P8X 70 P8X H20B H20B H 0 0 N N N 1.196 36.647 14.900 0.199 3.206 2.262 H20B P8X 71 P8X H10 H10 H 0 1 N N N -1.270 30.502 15.806 0.411 -4.340 -0.876 H10 P8X 72 P8X H31 H31 H 0 1 N N N -0.314 40.517 14.907 -5.808 2.015 -0.066 H31 P8X 73 P8X H41 H41 H 0 1 N N N -1.992 33.832 17.590 -2.258 -3.673 1.418 H41 P8X 74 P8X H31A H31A H 0 0 N N N -1.999 40.305 15.492 -5.156 0.531 0.669 H31A P8X 75 P8X H41A H41A H 0 0 N N N -3.505 33.248 18.362 -3.383 -4.823 0.656 H41A P8X 76 P8X H15 H15 H 0 1 N N N 2.384 32.082 10.765 4.183 0.839 -0.763 H15 P8X 77 P8X H18 H18 H 0 1 N N N 2.748 36.224 11.682 1.046 3.819 1.418 H18 P8X 78 P8X H19 H19 H 0 1 N N N -0.156 36.327 10.785 -0.130 3.514 -1.163 H19 P8X 79 P8X HN21 HN21 H 0 0 N N N -1.218 35.268 12.871 -0.661 0.268 -0.050 HN21 P8X 80 P8X H42 H42 H 0 1 N N N -2.350 30.936 18.436 -1.464 -6.191 -0.113 H42 P8X 81 P8X H42A H42A H 0 0 N N N -0.834 31.831 18.082 -0.338 -5.042 0.649 H42A P8X 82 P8X HO29 HO29 H 0 0 N N N -2.214 41.316 11.223 -3.905 6.803 -1.423 HO29 P8X 83 P8X H3 H3 H 0 1 N N N -2.290 38.506 13.938 -3.642 2.759 -0.754 H3 P8X 84 P8X HO34 HO34 H 0 0 N N N 0.092 42.085 17.855 -8.297 1.112 2.471 HO34 P8X 85 P8X HO40 HO40 H 0 0 N N N -5.455 34.608 12.079 -5.196 -5.141 -4.108 HO40 P8X 86 P8X H54 H54 H 0 1 N N N 2.281 35.542 8.069 3.676 4.008 -0.975 H54 P8X 87 P8X H64 H64 H 0 1 N N N 0.832 32.182 8.841 2.470 0.814 -3.280 H64 P8X 88 P8X H54A H54A H 0 0 N N N 1.696 33.852 8.245 4.109 4.177 0.743 H54A P8X 89 P8X H64A H64A H 0 0 N N N 0.872 30.619 9.725 3.729 2.013 -2.898 H64A P8X 90 P8X H54B H54B H 0 0 N N N 0.623 35.225 8.684 4.675 2.766 -0.183 H54B P8X 91 P8X H64B H64B H 0 0 N N N -0.502 31.751 9.964 4.172 0.309 -3.163 H64B P8X 92 P8X HO45 HO45 H 0 0 N N N -1.678 33.410 21.323 -0.805 -7.647 3.188 HO45 P8X 93 P8X H25 H25 H 0 1 N N N 0.131 40.144 13.000 -1.298 4.463 2.208 H25 P8X 94 P8X H55 H55 H 0 1 N N N 3.787 33.525 9.399 2.868 2.779 2.484 H55 P8X 95 P8X HO52 HO52 H 0 0 N N N 0.150 27.842 10.160 8.990 -1.379 1.132 HO52 P8X 96 P8X H25A H25A H 0 0 N N N 1.234 39.058 13.911 -3.047 4.569 1.896 H25A P8X 97 P8X H55A H55A H 0 0 N N N 4.283 35.234 9.646 1.918 1.384 1.915 H55A P8X 98 P8X H25B H25B H 0 0 N N N 1.300 39.105 12.117 -2.363 3.105 2.642 H25B P8X 99 P8X HO59 HO59 H 0 0 N N N 5.664 31.175 10.996 5.369 -0.715 4.089 HO59 P8X 100 P8X H26 H26 H 0 1 N N N -0.670 38.347 10.787 -0.933 5.013 -0.238 H26 P8X 101 P8X H36 H36 H 0 1 N N N -5.758 33.637 16.942 -5.240 -2.065 -0.041 H36 P8X 102 P8X H46 H46 H 0 1 N N N 2.659 29.573 14.905 2.497 -4.517 0.591 H46 P8X 103 P8X H56 H56 H 0 1 N N N 4.699 34.947 11.868 3.958 0.411 0.896 H56 P8X 104 P8X H26A H26A H 0 0 N N N -1.993 37.419 11.571 -1.611 3.943 -1.489 H26A P8X 105 P8X H36A H36A H 0 0 N N N -4.439 34.774 17.384 -4.975 -3.819 -0.182 H36A P8X 106 P8X H46A H46A H 0 0 N N N 2.397 31.345 14.776 4.198 -4.017 0.444 H46A P8X 107 P8X H56A H56A H 0 0 N N N 3.406 33.716 12.066 4.908 1.805 1.464 H56A P8X 108 P8X HO63 HO63 H 0 0 N N N 5.083 38.261 10.574 2.441 5.556 -3.496 HO63 P8X 109 P8X H36B H36B H 0 0 N N N -5.491 35.124 15.971 -4.114 -2.887 1.066 H36B P8X 110 P8X H46B H46B H 0 0 N N N 1.481 30.387 15.988 3.026 -2.956 1.262 H46B P8X 111 P8X H37 H37 H 0 1 N N N -4.136 32.121 14.007 -4.643 -1.874 -2.494 H37 P8X 112 P8X H47 H47 H 0 1 N N N 0.939 27.976 14.062 2.882 -3.437 -2.992 H47 P8X 113 P8X H37A H37A H 0 0 N N N -5.543 32.086 15.124 -3.035 -2.397 -3.051 H37A P8X 114 P8X H47A H47A H 0 0 N N N -0.331 28.696 15.109 4.114 -4.298 -2.038 H47A P8X 115 P8X H47B H47B H 0 0 N N N -0.586 28.586 13.334 2.410 -4.805 -1.955 H47B P8X 116 P8X H48 H48 H 0 1 N N N 2.873 30.112 11.080 5.560 -2.501 -1.697 H48 P8X 117 P8X H48A H48A H 0 0 N N N 3.579 30.019 12.729 5.443 -0.725 -1.700 H48A P8X 118 P8X H49 H49 H 0 1 N N N 3.588 27.876 11.509 5.399 -0.724 0.780 H49 P8X 119 P8X H49A H49A H 0 0 N N N 2.681 27.822 13.058 5.516 -2.500 0.782 H49A P8X 120 # 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 P8X C1 C2 SING N N 1 P8X C1 C19 SING N N 2 P8X C1 C20 SING N N 3 P8X C1 N21 SING N N 4 P8X C2 C3 SING N N 5 P8X C2 C25 SING N N 6 P8X C2 C26 SING N N 7 P8X C3 C4 SING N N 8 P8X C3 C30 SING N N 9 P8X C3 H3 SING N N 10 P8X C4 C5 DOUB N Z 11 P8X C4 N21 SING N N 12 P8X C5 C6 SING N N 13 P8X C5 H5 SING N N 14 P8X C6 C7 SING N N 15 P8X C6 N22 DOUB N N 16 P8X C7 C8 SING N N 17 P8X C7 C36 SING N N 18 P8X C7 C37 SING N N 19 P8X C8 C9 SING N N 20 P8X C8 C41 SING N N 21 P8X C8 H8 SING N N 22 P8X C9 C10 DOUB N Z 23 P8X C9 N22 SING N N 24 P8X C10 C11 SING N N 25 P8X C10 H10 SING N N 26 P8X C11 C12 SING N N 27 P8X C11 N23 DOUB N N 28 P8X C12 C13 SING N N 29 P8X C12 C46 SING N N 30 P8X C12 C47 SING N N 31 P8X C13 C14 DOUB N N 32 P8X C13 C48 SING N N 33 P8X C14 C15 SING N N 34 P8X C14 N23 SING N N 35 P8X C15 C16 SING N N 36 P8X C15 C64 SING N N 37 P8X C15 H15 SING N N 38 P8X C16 C17 SING N N 39 P8X C16 N24 DOUB N N 40 P8X C17 C18 SING N N 41 P8X C17 C54 SING N N 42 P8X C17 C55 SING N N 43 P8X C18 C19 SING N N 44 P8X C18 C60 SING N N 45 P8X C18 H18 SING N N 46 P8X C19 N24 SING N N 47 P8X C19 H19 SING N N 48 P8X C20 H20 SING N N 49 P8X C20 H20A SING N N 50 P8X C20 H20B SING N N 51 P8X N21 HN21 SING N N 52 P8X C25 H25 SING N N 53 P8X C25 H25A SING N N 54 P8X C25 H25B SING N N 55 P8X C26 C27 SING N N 56 P8X C26 H26 SING N N 57 P8X C26 H26A SING N N 58 P8X C27 O28 DOUB N N 59 P8X C27 O29 SING N N 60 P8X O29 HO29 SING N N 61 P8X C30 C31 SING N N 62 P8X C30 H30 SING N N 63 P8X C30 H30A SING N N 64 P8X C31 C32 SING N N 65 P8X C31 H31 SING N N 66 P8X C31 H31A SING N N 67 P8X C32 O33 DOUB N N 68 P8X C32 O34 SING N N 69 P8X O34 HO34 SING N N 70 P8X C36 H36 SING N N 71 P8X C36 H36A SING N N 72 P8X C36 H36B SING N N 73 P8X C37 C38 SING N N 74 P8X C37 H37 SING N N 75 P8X C37 H37A SING N N 76 P8X C38 O39 DOUB N N 77 P8X C38 O40 SING N N 78 P8X O40 HO40 SING N N 79 P8X C41 C42 SING N N 80 P8X C41 H41 SING N N 81 P8X C41 H41A SING N N 82 P8X C42 C43 SING N N 83 P8X C42 H42 SING N N 84 P8X C42 H42A SING N N 85 P8X C43 O44 DOUB N N 86 P8X C43 O45 SING N N 87 P8X O45 HO45 SING N N 88 P8X C46 H46 SING N N 89 P8X C46 H46A SING N N 90 P8X C46 H46B SING N N 91 P8X C47 H47 SING N N 92 P8X C47 H47A SING N N 93 P8X C47 H47B SING N N 94 P8X C48 C49 SING N N 95 P8X C48 H48 SING N N 96 P8X C48 H48A SING N N 97 P8X C49 C50 SING N N 98 P8X C49 H49 SING N N 99 P8X C49 H49A SING N N 100 P8X C50 O51 DOUB N N 101 P8X C50 O52 SING N N 102 P8X O52 HO52 SING N N 103 P8X C54 H54 SING N N 104 P8X C54 H54A SING N N 105 P8X C54 H54B SING N N 106 P8X C55 C56 SING N N 107 P8X C55 H55 SING N N 108 P8X C55 H55A SING N N 109 P8X C56 C57 SING N N 110 P8X C56 H56 SING N N 111 P8X C56 H56A SING N N 112 P8X C57 O58 DOUB N N 113 P8X C57 O59 SING N N 114 P8X O59 HO59 SING N N 115 P8X C60 C61 SING N N 116 P8X C60 H60 SING N N 117 P8X C60 H60A SING N N 118 P8X C61 O62 DOUB N N 119 P8X C61 O63 SING N N 120 P8X O63 HO63 SING N N 121 P8X C64 H64 SING N N 122 P8X C64 H64A SING N N 123 P8X C64 H64B SING N N 124 # 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 P8X InChI InChI 1.03 ;InChI=1S/C44H58N4O14/c1-21-37-24(10-13-32(53)54)40(2,3)28(46-37)17-26-22(8-11-30(49)50)42(5,19-35(59)60)29(45-26)18-27-23(9-12-31(51)52)43(6,20-36(61)62)44(7,48-27)39-25(16-34(57)58)41(4,38(21)47-39)15-14-33(55)56/h17-18,21-23,25,39,48H,8-16,19-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-17-,27-18-/t21-,22-,23-,25+,39-,41-,42+,43+,44+/m1/s1 ; P8X InChIKey InChI 1.03 LIJKCTVSMYEQAC-IBWMGOEXSA-N P8X SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1C2=C(CCC(O)=O)C(C)(C)C(=N2)/C=C/3N=C(/C=C/4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=O)[C@H]5CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/4CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]/3CCC(O)=O" P8X SMILES CACTVS 3.370 "C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O" P8X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C2=C(C(C(=N2)/C=C\3/[C@H]([C@](C(=N3)/C=C\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O" P8X SMILES "OpenEye OEToolkits" 1.7.6 "CC1C2=C(C(C(=N2)C=C3C(C(C(=N3)C=C4C(C(C(N4)(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)C)CCC(=O)O" # 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 P8X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(1R,2S,3S,4Z,7S,8S,9Z,15R,17R,18R,19R)-2,7,18-tris(2-hydroxy-2-oxoethyl)-8,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-3,8,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P8X "Create component" 2012-05-15 EBI P8X "Initial release" 2012-09-14 RCSB #