data_0UK # _chem_comp.id 0UK _chem_comp.name "3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-yl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H62 N4 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-19 _chem_comp.pdbx_modified_date 2012-10-12 _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 882.992 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UK _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 4FDV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 0UK C1 C1 C 0 1 N N R 0.156 36.629 13.301 -1.712 -1.899 -0.073 C1 0UK 1 0UK C2 C2 C 0 1 N N S -0.507 38.038 13.338 -3.161 -2.341 0.186 C2 0UK 2 0UK C3 C3 C 0 1 N N S -1.469 37.939 14.557 -3.929 -1.007 -0.030 C3 0UK 3 0UK C4 C4 C 0 1 N N N -1.764 36.446 14.585 -2.891 0.072 0.144 C4 0UK 4 0UK C5 C5 C 0 1 N N N -2.958 35.742 15.151 -3.174 1.449 0.279 C5 0UK 5 0UK C6 C6 C 0 1 N N N -2.964 34.383 15.318 -2.181 2.376 0.349 C6 0UK 6 0UK C7 C7 C 0 1 N N S -4.031 33.443 15.901 -2.335 3.877 0.455 C7 0UK 7 0UK C8 C8 C 0 1 N N S -3.122 32.399 16.546 -0.873 4.374 0.553 C8 0UK 8 0UK C9 C9 C 0 1 N N N -1.964 32.485 15.599 -0.059 3.101 0.422 C9 0UK 9 0UK C10 C10 C 0 1 N N N -0.978 31.413 15.376 1.341 3.099 0.393 C10 0UK 10 0UK C11 C11 C 0 1 N N N -0.157 31.293 14.287 2.108 2.010 0.205 C11 0UK 11 0UK C12 C12 C 0 1 N N N 0.882 30.201 14.183 3.624 2.068 0.165 C12 0UK 12 0UK C13 C13 C 0 1 N N R 1.875 30.724 13.111 4.055 0.680 -0.354 C13 0UK 13 0UK C14 C14 C 0 1 N N S 1.256 32.043 12.625 2.802 -0.183 -0.237 C14 0UK 14 0UK C15 C15 C 0 1 N N R 1.395 32.494 11.154 2.855 -1.317 0.756 C15 0UK 15 0UK C16 C16 C 0 1 N N N 1.258 34.008 11.167 1.567 -2.118 0.645 C16 0UK 16 0UK C17 C17 C 0 1 N N R 2.133 35.004 10.425 1.439 -3.529 0.151 C17 0UK 17 0UK C18 C18 C 0 1 N N R 1.831 36.279 11.238 -0.070 -3.860 0.264 C18 0UK 18 0UK C19 C19 C 0 1 N N R 0.430 36.065 11.876 -0.675 -2.558 0.802 C19 0UK 19 0UK C20 C20 C 0 1 N N N 1.461 36.527 14.096 -1.392 -2.085 -1.568 C20 0UK 20 0UK N21 N21 N 0 1 N N N -0.836 35.805 13.996 -1.701 -0.433 0.153 N21 0UK 21 0UK N22 N22 N 0 1 N N N -1.900 33.619 15.020 -0.872 2.086 0.334 N22 0UK 22 0UK N23 N23 N 0 1 N N N -0.072 32.109 13.228 1.682 0.731 0.039 N23 0UK 23 0UK N24 N24 N 0 1 N N N 0.368 34.593 11.857 0.452 -1.626 0.991 N24 0UK 24 0UK C25 C25 C 0 1 N N N 0.564 39.125 13.428 -3.616 -3.378 -0.849 C25 0UK 25 0UK C26 C26 C 0 1 N N N -1.400 38.332 12.113 -3.426 -2.853 1.600 C26 0UK 26 0UK C27 C27 C 0 1 N N N -2.202 39.630 12.274 -4.900 -3.114 1.771 C27 0UK 27 0UK O28 O28 O 0 1 N N N -3.282 39.625 12.906 -5.351 -3.713 2.885 O28 0UK 28 0UK O29 O29 O 0 1 N N N -1.754 40.689 11.775 -5.677 -2.784 0.907 O29 0UK 29 0UK C30 C30 C 0 1 N N N -0.963 38.516 15.902 -4.552 -0.980 -1.423 C30 0UK 30 0UK C31 C31 C 0 1 N N N -1.071 40.060 15.992 -5.383 0.295 -1.586 C31 0UK 31 0UK C32 C32 C 0 1 N N N -0.715 40.650 17.357 -6.101 0.262 -2.910 C32 0UK 32 0UK O33 O33 O 0 1 N N N -0.639 39.894 18.339 -6.894 1.283 -3.269 O33 0UK 33 0UK O34 O34 O 0 1 N N N -0.509 41.889 17.500 -5.964 -0.685 -3.648 O34 0UK 34 0UK C35 C35 C 0 1 N N N -4.179 36.558 15.539 -4.627 1.859 0.350 C35 0UK 35 0UK C36 C36 C 0 1 N N N -4.958 34.095 16.946 -3.000 4.476 -0.789 C36 0UK 36 0UK C37 C37 C 0 1 N N N -4.824 32.703 14.798 -3.092 4.289 1.723 C37 0UK 37 0UK C38 C38 C 0 1 N N N -5.562 33.606 13.837 -2.389 3.728 2.932 C38 0UK 38 0UK O39 O39 O 0 1 N N N -4.946 34.072 12.840 -1.463 2.964 2.793 O39 0UK 39 0UK O40 O40 O 0 1 N N N -6.766 33.831 14.091 -2.791 4.077 4.165 O40 0UK 40 0UK C41 C41 C 0 1 N N N -2.718 32.793 17.975 -0.553 5.332 -0.598 C41 0UK 41 0UK C42 C42 C 0 1 N N N -1.909 31.754 18.755 0.812 5.981 -0.356 C42 0UK 42 0UK C43 C43 C 0 1 N N N -1.678 32.190 20.205 1.093 6.981 -1.448 C43 0UK 43 0UK O44 O44 O 0 1 N N N -1.786 33.380 20.573 0.285 7.156 -2.330 O44 0UK 44 0UK O45 O45 O 0 1 N N N -1.389 31.315 21.017 2.241 7.677 -1.442 O45 0UK 45 0UK C46 C46 C 0 1 N N N 0.233 28.806 14.127 4.188 2.334 1.560 C46 0UK 46 0UK C47 C47 C 0 1 N N N 1.723 30.357 15.430 4.094 3.154 -0.808 C47 0UK 47 0UK C48 C48 C 0 1 N N N 2.655 29.882 12.074 5.282 0.162 0.376 C48 0UK 48 0UK C49 C49 C 0 1 N N N 2.819 28.371 12.249 6.504 0.989 -0.029 C49 0UK 49 0UK C50 C50 C 0 1 N N N 1.686 27.752 11.459 7.734 0.427 0.638 C50 0UK 50 0UK O51 O51 O 0 1 N N N 1.026 28.512 10.712 7.642 -0.536 1.362 O51 0UK 51 0UK O52 O52 O 0 1 N N N 1.414 26.535 11.587 8.931 0.997 0.427 O52 0UK 52 0UK C54 C54 C 0 1 N N N 1.606 35.101 8.988 2.264 -4.488 1.010 C54 0UK 53 0UK C55 C55 C 0 1 N N N 3.627 34.619 10.357 1.879 -3.629 -1.313 C55 0UK 54 0UK C56 C56 C 0 1 N N N 4.340 34.278 11.675 3.384 -3.370 -1.411 C56 0UK 55 0UK C57 C57 C 0 1 N N N 5.242 33.052 11.583 3.844 -3.613 -2.826 C57 0UK 56 0UK O58 O58 O 0 1 N N N 6.295 33.078 12.244 5.136 -3.446 -3.149 O58 0UK 57 0UK O59 O59 O 0 1 N N N 4.919 32.042 10.899 3.049 -3.957 -3.669 O59 0UK 58 0UK C60 C60 C 0 1 N N N 1.929 37.586 10.433 -0.283 -4.994 1.282 C60 0UK 59 0UK C61 C61 C 0 1 N N N 3.354 38.081 10.196 0.212 -6.292 0.699 C61 0UK 60 0UK O62 O62 O 0 1 N N N 4.158 38.131 11.144 0.284 -7.389 1.469 O62 0UK 61 0UK O63 O63 O 0 1 N N N 3.678 38.440 9.040 0.543 -6.346 -0.462 O63 0UK 62 0UK C64 C64 C 0 1 N N N 0.435 31.838 10.164 2.910 -0.796 2.197 C64 0UK 63 0UK H3 H3 H 0 1 N N N -2.398 38.466 14.294 -4.705 -0.918 0.735 H3 0UK 64 0UK H8 H8 H 0 1 N N N -3.587 31.402 16.528 -0.701 4.860 1.513 H8 0UK 65 0UK H10 H10 H 0 1 N N N -0.896 30.654 16.140 1.839 4.064 0.511 H10 0UK 66 0UK H13 H13 H 0 1 N N N 2.695 31.093 13.744 4.310 0.789 -1.428 H13 0UK 67 0UK H14 H14 H 0 1 N N N 1.831 32.804 13.173 2.610 -0.607 -1.248 H14 0UK 68 0UK H15 H15 H 0 1 N N N 2.419 32.254 10.832 3.694 -1.974 0.559 H15 0UK 69 0UK H18 H18 H 0 1 N N N 2.563 36.334 12.057 -0.459 -4.174 -0.700 H18 0UK 70 0UK H19 H19 H 0 1 N N N -0.329 36.472 11.191 -1.058 -2.742 1.819 H19 0UK 71 0UK H20 H20 H 0 1 N N N 1.304 36.918 15.112 -2.074 -1.478 -2.164 H20 0UK 72 0UK H20A H20A H 0 0 N N N 1.774 35.474 14.153 -0.365 -1.774 -1.762 H20A 0UK 73 0UK H20B H20B H 0 0 N N N 2.243 37.115 13.594 -1.510 -3.134 -1.838 H20B 0UK 74 0UK HN23 HN23 H 0 0 N N N -0.754 31.837 12.549 0.756 0.452 0.093 HN23 0UK 75 0UK H25 H25 H 0 1 N N N 0.082 40.114 13.453 -2.939 -4.232 -0.829 H25 0UK 76 0UK H25A H25A H 0 0 N N N 1.156 38.982 14.344 -4.627 -3.709 -0.611 H25A 0UK 77 0UK H25B H25B H 0 0 N N N 1.225 39.062 12.551 -3.605 -2.929 -1.842 H25B 0UK 78 0UK H26 H26 H 0 1 N N N -0.761 38.420 11.222 -2.872 -3.778 1.761 H26 0UK 79 0UK H26A H26A H 0 0 N N N -2.103 37.496 11.979 -3.102 -2.105 2.324 H26A 0UK 80 0UK HO28 HO28 H 0 0 N N N -3.645 40.503 12.921 -6.304 -3.859 2.950 HO28 0UK 81 0UK H30 H30 H 0 1 N N N -1.559 38.077 16.716 -3.763 -0.998 -2.175 H30 0UK 82 0UK H30A H30A H 0 0 N N N 0.093 38.233 16.027 -5.195 -1.850 -1.551 H30A 0UK 83 0UK H31 H31 H 0 1 N N N -0.392 40.495 15.244 -6.112 0.360 -0.778 H31 0UK 84 0UK H31A H31A H 0 0 N N N -2.107 40.345 15.756 -4.725 1.164 -1.551 H31A 0UK 85 0UK HO33 HO33 H 0 0 N N N -0.420 40.400 19.113 -7.334 1.217 -4.128 HO33 0UK 86 0UK H35 H35 H 0 1 N N N -4.957 35.889 15.934 -5.254 0.968 0.393 H35 0UK 87 0UK H35A H35A H 0 0 N N N -3.900 37.291 16.310 -4.791 2.462 1.244 H35A 0UK 88 0UK H35B H35B H 0 0 N N N -4.564 37.085 14.654 -4.885 2.442 -0.534 H35B 0UK 89 0UK H36 H36 H 0 1 N N N -5.685 33.352 17.306 -4.027 4.118 -0.860 H36 0UK 90 0UK H36A H36A H 0 0 N N N -4.357 34.460 17.792 -2.999 5.563 -0.713 H36A 0UK 91 0UK H36B H36B H 0 0 N N N -5.493 34.939 16.486 -2.447 4.173 -1.678 H36B 0UK 92 0UK H37 H37 H 0 1 N N N -4.116 32.092 14.219 -3.121 5.376 1.792 H37 0UK 93 0UK H37A H37A H 0 0 N N N -5.560 32.048 15.286 -4.109 3.900 1.682 H37A 0UK 94 0UK HO40 HO40 H 0 0 N N N -7.130 34.399 13.422 -2.309 3.692 4.909 HO40 0UK 95 0UK H41 H41 H 0 1 N N N -2.115 33.711 17.913 -0.530 4.778 -1.537 H41 0UK 96 0UK H41A H41A H 0 0 N N N -3.639 32.996 18.541 -1.319 6.105 -0.651 H41A 0UK 97 0UK H42 H42 H 0 1 N N N -2.457 30.800 18.752 0.806 6.489 0.609 H42 0UK 98 0UK H42A H42A H 0 0 N N N -0.934 31.619 18.264 1.585 5.213 -0.358 H42A 0UK 99 0UK HO45 HO45 H 0 0 N N N -1.281 31.704 21.877 2.376 8.307 -2.163 HO45 0UK 100 0UK H46 H46 H 0 1 N N N 1.018 28.039 14.052 3.949 1.495 2.214 H46 0UK 101 0UK H46A H46A H 0 0 N N N -0.357 28.639 15.041 5.270 2.450 1.498 H46A 0UK 102 0UK H46B H46B H 0 0 N N N -0.426 28.743 13.249 3.747 3.246 1.963 H46B 0UK 103 0UK H47 H47 H 0 1 N N N 2.514 29.593 15.437 3.733 4.125 -0.470 H47 0UK 104 0UK H47A H47A H 0 0 N N N 2.180 31.358 15.441 5.184 3.164 -0.842 H47A 0UK 105 0UK H47B H47B H 0 0 N N N 1.087 30.234 16.319 3.701 2.945 -1.803 H47B 0UK 106 0UK H48 H48 H 0 1 N N N 2.152 30.032 11.107 5.127 0.244 1.452 H48 0UK 107 0UK H48A H48A H 0 0 N N N 3.670 30.304 12.029 5.447 -0.883 0.112 H48A 0UK 108 0UK H49 H49 H 0 1 N N N 3.790 28.040 11.853 6.627 0.950 -1.111 H49 0UK 109 0UK H49A H49A H 0 0 N N N 2.743 28.096 13.311 6.362 2.023 0.284 H49A 0UK 110 0UK HO52 HO52 H 0 0 N N N 0.664 26.319 11.046 9.690 0.602 0.876 HO52 0UK 111 0UK H54 H54 H 0 1 N N N 2.219 35.816 8.420 1.856 -4.514 2.020 H54 0UK 112 0UK H54A H54A H 0 0 N N N 1.660 34.112 8.510 2.226 -5.488 0.577 H54A 0UK 113 0UK H54B H54B H 0 0 N N N 0.561 35.444 9.003 3.299 -4.146 1.045 H54B 0UK 114 0UK H55 H55 H 0 1 N N N 3.710 33.739 9.702 1.656 -4.627 -1.692 H55 0UK 115 0UK H55A H55A H 0 0 N N N 4.164 35.465 9.903 1.343 -2.887 -1.905 H55A 0UK 116 0UK H56 H56 H 0 1 N N N 4.955 35.141 11.971 3.594 -2.338 -1.133 H56 0UK 117 0UK H56A H56A H 0 0 N N N 3.577 34.091 12.445 3.913 -4.043 -0.737 H56A 0UK 118 0UK HO58 HO58 H 0 0 N N N 6.758 32.256 12.135 5.383 -3.613 -4.069 HO58 0UK 119 0UK H60 H60 H 0 1 N N N 1.455 37.422 9.454 0.270 -4.771 2.195 H60 0UK 120 0UK H60A H60A H 0 0 N N N 1.381 38.368 10.979 -1.345 -5.080 1.513 H60A 0UK 121 0UK HO62 HO62 H 0 0 N N N 4.991 38.467 10.836 0.608 -8.199 1.051 HO62 0UK 122 0UK H64 H64 H 0 1 N N N 0.623 32.232 9.154 2.005 -0.228 2.413 H64 0UK 123 0UK H64A H64A H 0 0 N N N 0.592 30.749 10.168 2.984 -1.638 2.886 H64A 0UK 124 0UK H64B H64B H 0 0 N N N -0.602 32.060 10.457 3.781 -0.151 2.317 H64B 0UK 125 # 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 0UK C19 C1 SING N N 1 0UK C1 C2 SING N N 2 0UK C1 N21 SING N N 3 0UK C1 C20 SING N N 4 0UK C26 C2 SING N N 5 0UK C2 C25 SING N N 6 0UK C2 C3 SING N N 7 0UK C3 C4 SING N N 8 0UK C3 C30 SING N N 9 0UK C3 H3 SING N N 10 0UK N21 C4 DOUB N N 11 0UK C4 C5 SING N N 12 0UK C5 C6 DOUB N Z 13 0UK C5 C35 SING N N 14 0UK N22 C6 SING N N 15 0UK C6 C7 SING N N 16 0UK C37 C7 SING N N 17 0UK C7 C8 SING N N 18 0UK C7 C36 SING N N 19 0UK C9 C8 SING N N 20 0UK C8 C41 SING N N 21 0UK C8 H8 SING N N 22 0UK N22 C9 DOUB N N 23 0UK C10 C9 SING N N 24 0UK C11 C10 DOUB N Z 25 0UK C10 H10 SING N N 26 0UK N23 C11 SING N N 27 0UK C12 C11 SING N N 28 0UK C13 C12 SING N N 29 0UK C46 C12 SING N N 30 0UK C12 C47 SING N N 31 0UK C48 C13 SING N N 32 0UK C14 C13 SING N N 33 0UK C13 H13 SING N N 34 0UK C15 C14 SING N N 35 0UK C14 N23 SING N N 36 0UK C14 H14 SING N N 37 0UK C64 C15 SING N N 38 0UK C15 C16 SING N N 39 0UK C15 H15 SING N N 40 0UK C17 C16 SING N N 41 0UK C16 N24 DOUB N N 42 0UK C54 C17 SING N N 43 0UK C55 C17 SING N N 44 0UK C17 C18 SING N N 45 0UK C60 C18 SING N N 46 0UK C18 C19 SING N N 47 0UK C18 H18 SING N N 48 0UK N24 C19 SING N N 49 0UK C19 H19 SING N N 50 0UK C20 H20 SING N N 51 0UK C20 H20A SING N N 52 0UK C20 H20B SING N N 53 0UK N23 HN23 SING N N 54 0UK C25 H25 SING N N 55 0UK C25 H25A SING N N 56 0UK C25 H25B SING N N 57 0UK C26 C27 SING N N 58 0UK C26 H26 SING N N 59 0UK C26 H26A SING N N 60 0UK O29 C27 DOUB N N 61 0UK C27 O28 SING N N 62 0UK O28 HO28 SING N N 63 0UK C30 C31 SING N N 64 0UK C30 H30 SING N N 65 0UK C30 H30A SING N N 66 0UK C31 C32 SING N N 67 0UK C31 H31 SING N N 68 0UK C31 H31A SING N N 69 0UK C32 O34 DOUB N N 70 0UK C32 O33 SING N N 71 0UK O33 HO33 SING N N 72 0UK C35 H35 SING N N 73 0UK C35 H35A SING N N 74 0UK C35 H35B SING N N 75 0UK C36 H36 SING N N 76 0UK C36 H36A SING N N 77 0UK C36 H36B SING N N 78 0UK C38 C37 SING N N 79 0UK C37 H37 SING N N 80 0UK C37 H37A SING N N 81 0UK O39 C38 DOUB N N 82 0UK C38 O40 SING N N 83 0UK O40 HO40 SING N N 84 0UK C41 C42 SING N N 85 0UK C41 H41 SING N N 86 0UK C41 H41A SING N N 87 0UK C42 C43 SING N N 88 0UK C42 H42 SING N N 89 0UK C42 H42A SING N N 90 0UK C43 O44 DOUB N N 91 0UK C43 O45 SING N N 92 0UK O45 HO45 SING N N 93 0UK C46 H46 SING N N 94 0UK C46 H46A SING N N 95 0UK C46 H46B SING N N 96 0UK C47 H47 SING N N 97 0UK C47 H47A SING N N 98 0UK C47 H47B SING N N 99 0UK C48 C49 SING N N 100 0UK C48 H48 SING N N 101 0UK C48 H48A SING N N 102 0UK C50 C49 SING N N 103 0UK C49 H49 SING N N 104 0UK C49 H49A SING N N 105 0UK O51 C50 DOUB N N 106 0UK C50 O52 SING N N 107 0UK O52 HO52 SING N N 108 0UK C54 H54 SING N N 109 0UK C54 H54A SING N N 110 0UK C54 H54B SING N N 111 0UK C55 C56 SING N N 112 0UK C55 H55 SING N N 113 0UK C55 H55A SING N N 114 0UK C57 C56 SING N N 115 0UK C56 H56 SING N N 116 0UK C56 H56A SING N N 117 0UK O59 C57 DOUB N N 118 0UK C57 O58 SING N N 119 0UK O58 HO58 SING N N 120 0UK C61 C60 SING N N 121 0UK C60 H60 SING N N 122 0UK C60 H60A SING N N 123 0UK O63 C61 DOUB N N 124 0UK C61 O62 SING N N 125 0UK O62 HO62 SING N N 126 0UK C64 H64 SING N N 127 0UK C64 H64A SING N N 128 0UK C64 H64B SING N N 129 # 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 0UK InChI InChI 1.03 ;InChI=1S/C45H62N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,21,23-26,36,40,47H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,39-22-/t21-,23-,24+,25-,26+,36-,40-,42-,43+,44+,45+/m1/s1 ; 0UK InChIKey InChI 1.03 YHLYHOGUCOLFRO-ZWMNGWNLSA-N 0UK SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1[C@H]2NC(=C\C3=NC(=C(C)/C4=N[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)/C(C)(C)[C@H]2CCC(O)=O" 0UK SMILES CACTVS 3.370 "C[CH]1[CH]2NC(=CC3=NC(=C(C)C4=N[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)C(C)(C)[CH]2CCC(O)=O" 0UK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1[C@@H]2[C@@H](C(/C(=C/C3=N/C(=C(\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)/N2)(C)C)CCC(=O)O" 0UK SMILES "OpenEye OEToolkits" 1.7.6 "CC1C2C(C(C(=CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)N2)(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 0UK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-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 0UK "Create component" 2012-06-19 RCSB 0UK "Other modification" 2012-10-09 RCSB 0UK "Initial release" 2012-10-12 RCSB #