data_BN6 # _chem_comp.id BN6 _chem_comp.name "(2S,8R,9S,15S)-15-CYCLOHEXYL-9,12-BIS(CYCLOPROPYLMETHYL)-8-HYDROXY-20-METHYL-4,7,11,14,17-PENTAOXO-2-PHENYL-18-OXA-3,6,10,12,13,16-HEXAAZAHENICOSAN-1-OIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H52 N6 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 700.822 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BN6 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F9V _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 BN6 C1 C1 C 0 1 N N N 191.185 -10.746 48.626 4.950 -1.645 -3.327 C1 BN6 1 BN6 O2 O2 O 0 1 N N N 191.847 -11.603 49.230 5.963 -2.335 -3.364 O2 BN6 2 BN6 O3 O3 O 0 1 N N N 189.779 -10.702 48.518 4.894 -0.330 -3.693 O3 BN6 3 BN6 C4 C4 C 0 1 N N N 188.865 -11.470 49.369 6.125 0.246 -4.146 C4 BN6 4 BN6 C5 C5 C 0 1 N N N 188.108 -10.742 50.492 5.908 1.715 -4.519 C5 BN6 5 BN6 C6 C6 C 0 1 N N N 187.697 -9.336 50.117 5.430 2.531 -3.316 C6 BN6 6 BN6 C7 C7 C 0 1 N N N 188.867 -10.766 51.805 7.190 2.314 -5.091 C7 BN6 7 BN6 N8 N8 N 0 1 N N N 191.756 -9.750 47.944 3.701 -2.071 -2.914 N8 BN6 8 BN6 C9 C9 C 0 1 N N S 193.201 -9.548 47.914 3.418 -3.408 -2.463 C9 BN6 9 BN6 C10 C10 C 0 1 N N N 193.582 -8.633 46.729 2.281 -3.421 -1.443 C10 BN6 10 BN6 C11 C11 C 0 1 N N N 195.074 -8.276 46.753 1.968 -4.857 -0.999 C11 BN6 11 BN6 C12 C12 C 0 1 N N N 193.291 -9.333 45.395 2.625 -2.538 -0.236 C12 BN6 12 BN6 C13 C13 C 0 1 N N N 195.505 -7.427 45.550 0.870 -4.892 0.061 C13 BN6 13 BN6 C14 C14 C 0 1 N N N 193.693 -8.514 44.167 1.525 -2.577 0.822 C14 BN6 14 BN6 C15 C15 C 0 1 N N N 195.169 -8.134 44.229 1.211 -4.006 1.255 C15 BN6 15 BN6 C16 C16 C 0 1 N N N 193.544 -8.859 49.231 3.066 -4.250 -3.681 C16 BN6 16 BN6 O17 O17 O 0 1 N N N 193.075 -7.741 49.475 2.078 -4.039 -4.381 O17 BN6 17 BN6 N18 N18 N 0 1 N N N 194.311 -9.539 50.086 4.014 -5.233 -3.920 N18 BN6 18 BN6 C20 C20 C 0 1 N N N 195.656 -7.854 50.968 4.437 -5.730 -6.251 C20 BN6 19 BN6 O21 O21 O 0 1 N N N 196.597 -8.029 50.185 4.402 -6.479 -7.230 O21 BN6 20 BN6 C22 C22 C 0 1 N N N 194.686 -9.471 52.560 3.194 -7.306 -4.722 C22 BN6 21 BN6 C23 C23 C 0 1 N N N 194.025 -10.845 52.497 4.147 -8.337 -4.220 C23 BN6 22 BN6 C24 C24 C 0 1 N N N 192.629 -10.968 53.093 3.623 -9.690 -3.851 C24 BN6 23 BN6 C25 C25 C 0 1 N N N 193.834 -11.608 53.814 4.460 -9.518 -5.084 C25 BN6 24 BN6 N26 N26 N 0 1 N N N 195.459 -6.708 51.616 5.039 -4.476 -6.280 N26 BN6 25 BN6 C27 C27 C 0 1 N N S 196.080 -5.467 51.163 5.677 -3.943 -7.460 C27 BN6 26 BN6 C28 C28 C 0 1 N N N 195.032 -4.531 50.537 4.925 -2.679 -7.911 C28 BN6 27 BN6 C29 C29 C 0 1 N N N 195.098 -4.714 49.025 3.459 -2.906 -8.121 C29 BN6 28 BN6 C30 C30 C 0 1 N N N 194.474 -3.674 48.097 2.608 -1.755 -8.545 C30 BN6 29 BN6 C31 C31 C 0 1 N N N 193.764 -5.015 48.336 2.493 -2.305 -7.154 C31 BN6 30 BN6 O32 O32 O 0 1 N N N 197.599 -5.753 53.068 7.358 -2.667 -6.239 O32 BN6 31 BN6 C33 C33 C 0 1 N N R 196.843 -4.741 52.307 7.176 -3.702 -7.194 C33 BN6 32 BN6 O34 O34 O 0 1 N N N 197.676 -2.817 51.088 7.976 -5.252 -5.517 O34 BN6 33 BN6 C37 C37 C 0 1 N N N 200.780 -3.845 49.877 8.179 -8.092 -7.565 C37 BN6 34 BN6 N40 N40 N 0 1 N N N 202.088 -3.670 49.705 8.829 -9.302 -7.361 N40 BN6 35 BN6 C41 C41 C 0 1 N N S 202.729 -3.638 48.397 8.145 -10.575 -7.336 C41 BN6 36 BN6 C42 C42 C 0 1 Y N N 202.482 -2.311 47.611 8.031 -11.188 -8.718 C42 BN6 37 BN6 C43 C43 C 0 1 Y N N 202.564 -1.019 48.229 9.033 -10.953 -9.642 C43 BN6 38 BN6 C44 C44 C 0 1 Y N N 202.188 -2.360 46.242 6.930 -11.967 -9.020 C44 BN6 39 BN6 C45 C45 C 0 1 Y N N 202.376 0.172 47.510 8.929 -11.517 -10.913 C45 BN6 40 BN6 C46 C46 C 0 1 Y N N 201.996 -1.162 45.515 6.826 -12.531 -10.291 C46 BN6 41 BN6 C47 C47 C 0 1 Y N N 202.086 0.090 46.149 7.825 -12.306 -11.238 C47 BN6 42 BN6 C48 C48 C 0 1 N N N 204.228 -3.873 48.618 8.875 -11.507 -6.385 C48 BN6 43 BN6 O49 O49 O 0 1 N N N 204.771 -3.481 49.664 9.980 -10.923 -5.845 O49 BN6 44 BN6 O50 O50 O 0 1 N N N 204.890 -4.452 47.758 8.532 -12.645 -6.095 O50 BN6 45 BN6 N19 N19 N 0 1 N N N 194.774 -8.829 51.242 3.878 -6.063 -5.019 N19 BN6 46 BN6 N35 N35 N 0 1 N N N 199.079 -4.529 51.464 8.432 -5.700 -7.748 N35 BN6 47 BN6 C36 C36 C 0 1 N N N 200.340 -3.828 51.322 9.147 -6.937 -7.536 C36 BN6 48 BN6 O38 O38 O 0 1 N N N 199.977 -4.003 48.944 6.972 -7.958 -7.745 O38 BN6 49 BN6 C39 C39 C 0 1 N N N 197.901 -3.922 51.560 7.901 -4.955 -6.707 C39 BN6 50 BN6 H41A 1H4 H 0 0 N N N 188.100 -11.894 48.702 6.466 -0.326 -5.015 H41A BN6 51 BN6 H42 2H4 H 0 1 N N N 189.519 -12.179 49.898 6.869 0.146 -3.349 H42 BN6 52 BN6 H5 H5 H 0 1 N N N 187.178 -11.311 50.637 5.122 1.768 -5.284 H5 BN6 53 BN6 H61 1H6 H 0 1 N N N 187.597 -8.727 51.028 5.277 3.579 -3.595 H61 BN6 54 BN6 H62 2H6 H 0 1 N N N 188.462 -8.893 49.462 6.162 2.502 -2.501 H62 BN6 55 BN6 H63 3H6 H 0 1 N N N 186.733 -9.365 49.588 4.479 2.149 -2.930 H63 BN6 56 BN6 H71 1H7 H 0 1 N N N 189.948 -10.772 51.604 7.034 3.356 -5.389 H71 BN6 57 BN6 H72 2H7 H 0 1 N N N 188.609 -9.874 52.394 7.517 1.759 -5.977 H72 BN6 58 BN6 H73 3H7 H 0 1 N N N 188.594 -11.670 52.369 8.003 2.290 -4.357 H73 BN6 59 BN6 HN8 HN8 H 0 1 N N N 191.171 -9.119 47.435 2.937 -1.399 -2.930 HN8 BN6 60 BN6 H9 H9 H 0 1 N N N 193.744 -10.497 47.792 4.338 -3.791 -2.007 H9 BN6 61 BN6 H10 H10 H 0 1 N N N 192.980 -7.717 46.826 1.391 -3.008 -1.935 H10 BN6 62 BN6 H111 1H11 H 0 0 N N N 195.654 -9.211 46.742 2.875 -5.327 -0.596 H111 BN6 63 BN6 H112 2H11 H 0 0 N N N 195.258 -7.683 47.661 1.658 -5.455 -1.864 H112 BN6 64 BN6 H121 1H12 H 0 0 N N N 192.209 -9.523 45.339 2.776 -1.503 -0.564 H121 BN6 65 BN6 H122 2H12 H 0 0 N N N 193.890 -10.256 45.378 3.570 -2.871 0.211 H122 BN6 66 BN6 H131 1H13 H 0 0 N N N 196.591 -7.261 45.600 0.717 -5.923 0.399 H131 BN6 67 BN6 H132 2H13 H 0 0 N N N 194.964 -6.470 45.584 -0.076 -4.557 -0.383 H132 BN6 68 BN6 H141 1H14 H 0 0 N N N 193.087 -7.596 44.134 0.617 -2.109 0.423 H141 BN6 69 BN6 H142 2H14 H 0 0 N N N 193.522 -9.121 43.266 1.832 -1.987 1.694 H142 BN6 70 BN6 H151 1H15 H 0 0 N N N 195.776 -9.048 44.150 0.374 -4.001 1.963 H151 BN6 71 BN6 H152 2H15 H 0 0 N N N 195.388 -7.446 43.399 2.075 -4.425 1.785 H152 BN6 72 BN6 HN18 HN18 H 0 0 N N N 194.551 -10.497 49.928 4.804 -5.343 -3.292 HN18 BN6 73 BN6 H221 1H22 H 0 0 N N N 195.704 -9.592 52.958 2.427 -7.094 -3.972 H221 BN6 74 BN6 H222 2H22 H 0 0 N N N 194.068 -8.830 53.206 2.705 -7.644 -5.641 H222 BN6 75 BN6 H23 H23 H 0 1 N N N 194.482 -11.087 51.526 4.936 -7.905 -3.624 H23 BN6 76 BN6 H241 1H24 H 0 0 N N N 191.918 -10.197 53.425 2.563 -9.870 -3.982 H241 BN6 77 BN6 H242 2H24 H 0 0 N N N 191.645 -11.311 52.739 4.066 -10.211 -3.010 H242 BN6 78 BN6 H251 1H25 H 0 0 N N N 194.046 -12.653 54.085 5.464 -9.924 -5.071 H251 BN6 79 BN6 H252 2H25 H 0 0 N N N 194.268 -11.573 54.824 3.962 -9.583 -6.044 H252 BN6 80 BN6 HN26 HN26 H 0 0 N N N 194.875 -6.697 52.428 5.030 -3.913 -5.435 HN26 BN6 81 BN6 H27 H27 H 0 1 N N N 196.820 -5.738 50.395 5.562 -4.716 -8.229 H27 BN6 82 BN6 H281 1H28 H 0 0 N N N 195.251 -3.486 50.802 5.351 -2.329 -8.861 H281 BN6 83 BN6 H282 2H28 H 0 0 N N N 194.026 -4.772 50.912 5.070 -1.862 -7.194 H282 BN6 84 BN6 H29 H29 H 0 1 N N N 196.098 -5.171 49.075 3.260 -3.884 -8.524 H29 BN6 85 BN6 H301 1H30 H 0 0 N N N 194.853 -3.214 47.172 1.800 -1.961 -9.237 H301 BN6 86 BN6 H302 2H30 H 0 0 N N N 194.202 -2.611 48.170 3.062 -0.779 -8.664 H302 BN6 87 BN6 H311 1H31 H 0 0 N N N 192.771 -5.243 48.752 2.871 -1.698 -6.340 H311 BN6 88 BN6 H312 2H31 H 0 0 N N N 193.361 -5.822 47.707 1.609 -2.881 -6.911 H312 BN6 89 BN6 HO32 HO32 H 0 0 N N N 197.762 -6.509 52.516 6.536 -2.611 -5.724 HO32 BN6 90 BN6 H33 H33 H 0 1 N N N 196.178 -4.164 52.967 7.675 -3.377 -8.113 H33 BN6 91 BN6 HN40 HN40 H 0 0 N N N 202.661 -3.554 50.516 9.835 -9.292 -7.222 HN40 BN6 92 BN6 H41 H41 H 0 1 N N N 202.286 -4.425 47.769 7.137 -10.420 -6.931 H41 BN6 93 BN6 H43 H43 H 0 1 N N N 202.778 -0.960 49.286 9.896 -10.340 -9.398 H43 BN6 94 BN6 H44 H44 H 0 1 N N N 202.108 -3.314 45.741 6.146 -12.147 -8.289 H44 BN6 95 BN6 H45 H45 H 0 1 N N N 202.454 1.131 48.001 9.707 -11.342 -11.650 H45 BN6 96 BN6 H46 H46 H 0 1 N N N 201.777 -1.209 44.458 5.967 -13.145 -10.544 H46 BN6 97 BN6 H47 H47 H 0 1 N N N 201.930 0.993 45.578 7.744 -12.746 -12.228 H47 BN6 98 BN6 HO49 HO49 H 0 0 N N N 205.694 -3.704 49.645 10.477 -11.480 -5.210 HO49 BN6 99 BN6 HN35 HN35 H 0 0 N N N 199.097 -5.528 51.491 8.312 -5.364 -8.699 HN35 BN6 100 BN6 H361 1H36 H 0 0 N N N 201.103 -4.323 51.940 9.648 -6.901 -6.564 H361 BN6 101 BN6 H362 2H36 H 0 0 N N N 200.213 -2.785 51.649 9.895 -7.059 -8.325 H362 BN6 102 # 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 BN6 C1 N8 SING N N 1 BN6 C1 O3 SING N N 2 BN6 C1 O2 DOUB N N 3 BN6 O3 C4 SING N N 4 BN6 C4 C5 SING N N 5 BN6 C4 H41A SING N N 6 BN6 C4 H42 SING N N 7 BN6 C5 C6 SING N N 8 BN6 C5 C7 SING N N 9 BN6 C5 H5 SING N N 10 BN6 C6 H61 SING N N 11 BN6 C6 H62 SING N N 12 BN6 C6 H63 SING N N 13 BN6 C7 H71 SING N N 14 BN6 C7 H72 SING N N 15 BN6 C7 H73 SING N N 16 BN6 N8 C9 SING N N 17 BN6 N8 HN8 SING N N 18 BN6 C9 C10 SING N N 19 BN6 C9 C16 SING N N 20 BN6 C9 H9 SING N N 21 BN6 C10 C12 SING N N 22 BN6 C10 C11 SING N N 23 BN6 C10 H10 SING N N 24 BN6 C11 C13 SING N N 25 BN6 C11 H111 SING N N 26 BN6 C11 H112 SING N N 27 BN6 C12 C14 SING N N 28 BN6 C12 H121 SING N N 29 BN6 C12 H122 SING N N 30 BN6 C13 C15 SING N N 31 BN6 C13 H131 SING N N 32 BN6 C13 H132 SING N N 33 BN6 C14 C15 SING N N 34 BN6 C14 H141 SING N N 35 BN6 C14 H142 SING N N 36 BN6 C15 H151 SING N N 37 BN6 C15 H152 SING N N 38 BN6 C16 O17 DOUB N N 39 BN6 C16 N18 SING N N 40 BN6 N18 N19 SING N N 41 BN6 N18 HN18 SING N N 42 BN6 C20 O21 DOUB N N 43 BN6 C20 N19 SING N N 44 BN6 C20 N26 SING N N 45 BN6 C22 N19 SING N N 46 BN6 C22 C23 SING N N 47 BN6 C22 H221 SING N N 48 BN6 C22 H222 SING N N 49 BN6 C23 C24 SING N N 50 BN6 C23 C25 SING N N 51 BN6 C23 H23 SING N N 52 BN6 C24 C25 SING N N 53 BN6 C24 H241 SING N N 54 BN6 C24 H242 SING N N 55 BN6 C25 H251 SING N N 56 BN6 C25 H252 SING N N 57 BN6 N26 C27 SING N N 58 BN6 N26 HN26 SING N N 59 BN6 C27 C28 SING N N 60 BN6 C27 C33 SING N N 61 BN6 C27 H27 SING N N 62 BN6 C28 C29 SING N N 63 BN6 C28 H281 SING N N 64 BN6 C28 H282 SING N N 65 BN6 C29 C30 SING N N 66 BN6 C29 C31 SING N N 67 BN6 C29 H29 SING N N 68 BN6 C30 C31 SING N N 69 BN6 C30 H301 SING N N 70 BN6 C30 H302 SING N N 71 BN6 C31 H311 SING N N 72 BN6 C31 H312 SING N N 73 BN6 O32 C33 SING N N 74 BN6 O32 HO32 SING N N 75 BN6 C33 C39 SING N N 76 BN6 C33 H33 SING N N 77 BN6 O34 C39 DOUB N N 78 BN6 C37 O38 DOUB N N 79 BN6 C37 N40 SING N N 80 BN6 C37 C36 SING N N 81 BN6 N40 C41 SING N N 82 BN6 N40 HN40 SING N N 83 BN6 C41 C42 SING N N 84 BN6 C41 C48 SING N N 85 BN6 C41 H41 SING N N 86 BN6 C42 C44 DOUB Y N 87 BN6 C42 C43 SING Y N 88 BN6 C43 C45 DOUB Y N 89 BN6 C43 H43 SING N N 90 BN6 C44 C46 SING Y N 91 BN6 C44 H44 SING N N 92 BN6 C45 C47 SING Y N 93 BN6 C45 H45 SING N N 94 BN6 C46 C47 DOUB Y N 95 BN6 C46 H46 SING N N 96 BN6 C47 H47 SING N N 97 BN6 C48 O50 DOUB N N 98 BN6 C48 O49 SING N N 99 BN6 O49 HO49 SING N N 100 BN6 N35 C36 SING N N 101 BN6 N35 C39 SING N N 102 BN6 N35 HN35 SING N N 103 BN6 C36 H361 SING N N 104 BN6 C36 H362 SING N N 105 # 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 BN6 SMILES ACDLabs 10.04 "O=C(NC(C(O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)N(NC(=O)C(NC(=O)OCC(C)C)C3CCCCC3)CC4CC4" BN6 SMILES_CANONICAL CACTVS 3.341 "CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4" BN6 SMILES CACTVS 3.341 "CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[CH](CC3CC3)[CH](O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4" BN6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@H](C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O)O" BN6 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)COC(=O)NC(C1CCCCC1)C(=O)NN(CC2CC2)C(=O)NC(CC3CC3)C(C(=O)NCC(=O)NC(c4ccccc4)C(=O)O)O" BN6 InChI InChI 1.03 ;InChI=1S/C35H52N6O9/c1-21(2)20-50-35(49)39-28(24-9-5-3-6-10-24)31(44)40-41(19-23-15-16-23)34(48)37-26(17-22-13-14-22)30(43)32(45)36-18-27(42)38-29(33(46)47)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26,28-30,43H,3,5-6,9-10,13-20H2,1-2H3,(H,36,45)(H,37,48)(H,38,42)(H,39,49)(H,40,44)(H,46,47)/t26-,28-,29-,30+/m0/s1 ; BN6 InChIKey InChI 1.03 PLFWZBVXDUFZCY-ZVVXMFRTSA-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 BN6 "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)ethanoic acid" BN6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[2-[[(2R,3S)-3-[[[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-(cyclopropylmethyl)carbamoyl]amino]-4-cyclopropyl-2-hydroxy-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic 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 BN6 "Create component" 2007-01-02 RCSB BN6 "Modify descriptor" 2011-06-04 RCSB #