data_PL1 # _chem_comp.id PL1 _chem_comp.name "COBALT (III)-DEGLYCOPEPLEOMYCIN" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H68 Co N17 O12 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _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 1198.223 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PL1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AO1 _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 PL1 C1 C1 C 0 1 N N N 18.439 -13.557 23.318 6.755 -5.769 -5.308 C1 PL1 1 PL1 C10 C10 C 0 1 Y N N 18.552 -8.918 19.364 6.768 -2.256 1.854 C10 PL1 2 PL1 C12 C12 C 0 1 N N N 19.976 -9.101 19.523 6.470 -0.829 2.132 C12 PL1 3 PL1 C13 C13 C 0 1 N N S 21.811 -10.579 20.104 6.906 1.545 1.800 C13 PL1 4 PL1 C14 C14 C 0 1 N N R 21.884 -11.564 21.250 7.799 2.185 2.866 C14 PL1 5 PL1 C2 C2 C 0 1 N N S 17.646 -12.492 22.550 7.324 -5.840 -3.915 C2 PL1 6 PL1 C27 C27 C 0 1 Y N N 21.388 -12.902 20.807 7.538 1.530 4.198 C27 PL1 7 PL1 C28 C28 C 0 1 Y N N 22.175 -13.995 20.732 8.463 0.957 4.992 C28 PL1 8 PL1 C29 C29 C 0 1 Y N N 20.188 -14.515 20.082 6.496 0.794 5.938 C29 PL1 9 PL1 C3 C3 C 0 1 N N N 16.870 -13.186 21.427 6.307 -5.279 -2.919 C3 PL1 10 PL1 C30 C30 C 0 1 N N N 22.601 -11.015 18.864 7.094 2.266 0.490 C30 PL1 11 PL1 C31 C31 C 0 1 N N R 22.277 -11.484 16.414 6.667 4.157 -0.986 C31 PL1 12 PL1 C33 C33 C 0 1 N N S 21.418 -12.701 16.068 5.426 4.972 -1.356 C33 PL1 13 PL1 C34 C34 C 0 1 N N S 21.606 -14.082 16.854 4.250 4.025 -1.604 C34 PL1 14 PL1 C36 C36 C 0 1 N N N 20.425 -15.080 16.544 3.006 4.831 -1.879 C36 PL1 15 PL1 C37 C37 C 0 1 N N S 18.471 -15.854 15.101 0.630 4.988 -2.394 C37 PL1 16 PL1 C38 C38 C 0 1 N N R 17.539 -15.241 16.206 0.579 5.357 -3.877 C38 PL1 17 PL1 C4 C4 C 0 1 N N N 14.094 -11.851 21.577 3.892 -5.495 0.675 C4 PL1 18 PL1 C40 C40 C 0 1 N N N 17.897 -15.419 13.680 -0.586 4.172 -2.037 C40 PL1 19 PL1 C41 C41 C 0 1 N N N 15.814 -14.249 12.538 -2.967 3.987 -1.552 C41 PL1 20 PL1 C42 C42 C 0 1 N N N 15.967 -12.723 12.755 -4.157 4.920 -1.318 C42 PL1 21 PL1 C43 C43 C 0 1 Y N N 15.010 -11.741 12.179 -5.395 4.100 -1.061 C43 PL1 22 PL1 C44 C44 C 0 1 Y N N 13.802 -9.768 11.288 -7.628 2.672 -1.035 C44 PL1 23 PL1 C45 C45 C 0 1 Y N N 13.032 -10.768 11.774 -6.978 2.944 0.141 C45 PL1 24 PL1 C46 C46 C 0 1 Y N N 11.699 -10.695 11.849 -7.501 2.454 1.434 C46 PL1 25 PL1 C47 C47 C 0 1 Y N N 9.295 -10.917 12.264 -8.057 1.797 3.943 C47 PL1 26 PL1 C48 C48 C 0 1 Y N N 9.660 -9.753 11.676 -8.882 1.394 2.923 C48 PL1 27 PL1 C49 C49 C 0 1 N N N 8.786 -8.622 11.303 -10.084 0.592 3.208 C49 PL1 28 PL1 C5 C5 C 0 1 N N N 15.040 -10.867 21.070 5.011 -5.974 -0.213 C5 PL1 29 PL1 C51 C51 C 0 1 N N N 6.484 -7.533 11.219 -12.083 -0.596 2.484 C51 PL1 30 PL1 C52 C52 C 0 1 N N N 7.148 -6.113 11.079 -12.814 -0.904 1.175 C52 PL1 31 PL1 C53 C53 C 0 1 N N N 6.213 -4.828 10.930 -14.062 -1.737 1.472 C53 PL1 32 PL1 C54 C54 C 0 1 N N S 6.928 -2.136 11.068 -15.945 -2.830 0.569 C54 PL1 33 PL1 C56 C56 C 0 1 Y N N 7.235 -1.001 9.941 -16.359 -3.667 -0.614 C56 PL1 34 PL1 C57 C57 C 0 1 Y N N 8.474 -0.342 9.806 -16.786 -4.968 -0.425 C57 PL1 35 PL1 C58 C58 C 0 1 Y N N 8.703 0.625 8.852 -17.165 -5.736 -1.510 C58 PL1 36 PL1 C59 C59 C 0 1 Y N N 7.718 0.987 7.983 -17.118 -5.203 -2.784 C59 PL1 37 PL1 C6 C6 C 0 1 N N S 15.887 -11.370 19.873 5.855 -4.779 -0.660 C6 PL1 38 PL1 C60 C60 C 0 1 Y N N 6.501 0.386 8.064 -16.692 -3.901 -2.974 C60 PL1 39 PL1 C61 C61 C 0 1 Y N N 6.260 -0.581 9.014 -16.317 -3.132 -1.888 C61 PL1 40 PL1 C7 C7 C 0 1 Y N N 16.544 -10.088 19.572 6.488 -4.132 0.545 C7 PL1 41 PL1 C8 C8 C 0 1 Y N N 16.524 -7.784 19.143 7.861 -4.318 2.384 C8 PL1 42 PL1 C9 C9 C 0 1 Y N N 17.883 -7.736 19.127 7.614 -2.976 2.691 C9 PL1 43 PL1 CA CA C 0 1 N N N 18.501 -6.395 18.752 8.246 -2.329 3.896 CA PL1 44 PL1 CB CB C 0 1 N N N 22.039 -10.048 15.798 7.848 5.103 -0.756 CB PL1 45 PL1 CC CC C 0 1 N N N 23.055 -14.592 16.865 4.557 3.135 -2.810 CC PL1 46 PL1 CD CD C 0 1 N N N 17.666 -13.702 16.075 1.837 6.142 -4.252 CD PL1 47 PL1 CE CE C 0 1 N N N 7.900 -2.132 12.340 -17.093 -1.896 0.959 CE PL1 48 PL1 NA NA N 0 1 N N N 17.800 -14.347 24.184 5.880 -6.705 -5.727 NA PL1 49 PL1 NB NB N 0 1 N N N 18.484 -11.380 21.987 8.560 -5.048 -3.850 NB PL1 50 PL1 NC NC N 0 1 N N N 16.954 -12.439 20.136 6.906 -5.237 -1.578 NC PL1 51 PL1 ND ND N 0 1 N N N 13.128 -12.353 20.817 3.077 -6.386 1.273 ND PL1 52 PL1 NE NE N 0 1 Y N N 15.851 -8.940 19.353 7.284 -4.850 1.312 NE PL1 53 PL1 NF NF N 0 1 N N N 15.776 -6.707 19.005 8.695 -5.081 3.185 NF PL1 54 PL1 NG NG N 1 1 Y N N 17.865 -10.052 19.611 6.225 -2.868 0.802 NG PL1 55 PL1 NH NH N 0 1 N N N 20.374 -10.343 19.873 7.272 0.136 1.639 NH PL1 56 PL1 NI NI N 0 1 Y N N 21.423 -14.991 20.271 7.802 0.490 6.096 NI PL1 57 PL1 NJ NJ N 0 1 Y N N 20.125 -13.194 20.395 6.346 1.420 4.803 NJ PL1 58 PL1 NK NK N 0 1 N N N 21.895 -11.170 17.759 6.405 3.397 0.238 NK PL1 59 PL1 NL NL N 0 1 N N N 19.787 -15.153 15.335 1.839 4.205 -2.127 NL PL1 60 PL1 NM NM N 0 1 N N N 16.645 -14.876 13.583 -1.763 4.784 -1.803 NM PL1 61 PL1 NN NN N 0 1 Y N N 13.687 -11.842 12.249 -5.862 3.657 0.080 NN PL1 62 PL1 NO NO N 0 1 Y N N 10.977 -9.643 11.452 -8.585 1.740 1.678 NO PL1 63 PL1 NP NP N 0 1 N N N 7.454 -8.608 11.528 -10.888 0.201 2.200 NP PL1 64 PL1 NQ NQ N 0 1 N N N 6.951 -3.552 10.502 -14.763 -2.033 0.215 NQ PL1 65 PL1 O1 O1 O 0 1 N N N 19.641 -13.665 23.126 7.083 -4.870 -6.053 O1 PL1 66 PL1 O12 O12 O 0 1 N N N 20.755 -8.164 19.367 5.503 -0.530 2.804 O12 PL1 67 PL1 O1P O1P O 0 1 N N N 18.998 -11.897 18.112 4.076 -1.067 -1.342 O1P PL1 68 PL1 O2P O2P O 0 1 N N N 19.236 -10.694 17.344 3.856 0.245 -0.718 O2P PL1 69 PL1 O30 O30 O 0 1 N N N 23.818 -11.202 18.913 7.865 1.829 -0.338 O30 PL1 70 PL1 O36 O36 O 0 1 N N N 20.032 -15.786 17.475 3.056 6.043 -1.876 O36 PL1 71 PL1 O4 O4 O 0 1 N N N 14.303 -12.151 22.732 3.724 -4.307 0.851 O4 PL1 72 PL1 O40 O40 O 0 1 N N N 18.614 -15.546 12.693 -0.505 2.964 -1.960 O40 PL1 73 PL1 O49 O49 O 0 1 N N N 9.352 -7.665 10.780 -10.351 0.283 4.354 O49 PL1 74 PL1 OH1 OH1 O 0 1 N N N 21.077 -11.039 22.300 7.507 3.581 2.957 OH1 PL1 75 PL1 OH2 OH2 O 0 1 N N N 21.493 -13.057 14.717 5.688 5.727 -2.541 OH2 PL1 76 PL1 OH3 OH3 O 0 1 N N N 16.153 -15.464 16.069 0.509 4.165 -4.663 OH3 PL1 77 PL1 S43 S43 S 0 1 Y N N 15.548 -10.180 11.461 -6.556 3.498 -2.202 S43 PL1 78 PL1 S46 S46 S 0 1 Y N N 10.707 -11.987 12.575 -6.838 2.679 3.076 S46 PL1 79 PL1 CO CO CO 0 0 N N N 18.829 -11.660 20.045 5.123 -1.945 -0.297 CO PL1 80 PL1 H13 H13 H 0 1 N N N 22.319 -9.670 20.435 5.863 1.618 2.109 H13 PL1 81 PL1 H14 H14 H 0 1 N N N 22.918 -11.652 21.539 8.845 2.049 2.593 H14 PL1 82 PL1 H2 H2 H 0 1 N N N 16.898 -12.166 23.300 7.544 -6.877 -3.664 H2 PL1 83 PL1 H28 H28 H 0 1 N N N 23.227 -14.086 20.979 9.522 0.880 4.796 H28 PL1 84 PL1 H29 H29 H 0 1 N N N 19.483 -15.211 19.715 5.706 0.562 6.637 H29 PL1 85 PL1 H3E H3E H 0 1 N N N 15.836 -13.286 21.780 5.425 -5.919 -2.902 H3E PL1 86 PL1 H3X H3X H 0 1 N N N 17.275 -14.197 21.320 6.020 -4.272 -3.220 H3X PL1 87 PL1 H31 H31 H 0 1 N N N 23.209 -11.968 16.166 6.906 3.469 -1.797 H31 PL1 88 PL1 H33 H33 H 0 1 N N N 20.517 -12.135 16.134 5.180 5.651 -0.540 H33 PL1 89 PL1 H34 H34 H 0 1 N N N 21.603 -14.028 17.963 4.093 3.403 -0.723 H34 PL1 90 PL1 H37 H37 H 0 1 N N N 18.469 -16.948 15.299 0.646 5.897 -1.793 H37 PL1 91 PL1 H38 H38 H 0 1 N N N 17.652 -15.713 17.197 -0.302 5.970 -4.069 H38 PL1 92 PL1 H1E H1E H 0 1 N N N 14.785 -14.542 12.757 -3.167 3.352 -2.415 H1E PL1 93 PL1 H1X H1X H 0 1 N N N 15.997 -14.511 11.509 -2.814 3.365 -0.670 H1X PL1 94 PL1 H2E H2E H 0 1 N N N 16.915 -12.360 12.366 -3.956 5.555 -0.456 H2E PL1 95 PL1 H2X H2X H 0 1 N N N 15.821 -12.527 13.812 -4.310 5.542 -2.200 H2X PL1 96 PL1 H44 H44 H 0 1 N N N 13.409 -8.830 10.906 -8.536 2.114 -1.208 H44 PL1 97 PL1 H47 H47 H 0 1 N N N 8.332 -11.244 12.563 -8.143 1.614 5.003 H47 PL1 98 PL1 H5E H5E H 0 1 N N N 15.635 -10.597 21.969 4.594 -6.472 -1.088 H5E PL1 99 PL1 H5X H5X H 0 1 N N N 14.360 -10.067 20.776 5.638 -6.675 0.339 H5X PL1 100 PL1 H6E H6E H 0 1 N N N 5.756 -7.547 12.023 -11.792 -1.530 2.966 H6E PL1 101 PL1 H6X H6X H 0 1 N N N 5.935 -7.868 10.327 -12.744 -0.037 3.146 H6X PL1 102 PL1 H7E H7E H 0 1 N N N 7.755 -6.224 10.185 -13.105 0.029 0.694 H7E PL1 103 PL1 H7X H7X H 0 1 N N N 7.900 -6.053 11.897 -12.152 -1.464 0.513 H7X PL1 104 PL1 H8E H8E H 0 1 N N N 5.625 -4.725 11.857 -13.771 -2.671 1.953 H8E PL1 105 PL1 H8X H8X H 0 1 N N N 5.414 -4.995 10.185 -14.723 -1.178 2.134 H8X PL1 106 PL1 H54 H54 H 0 1 N N N 5.858 -2.025 11.433 -15.706 -3.482 1.409 H54 PL1 107 PL1 H57 H57 H 0 1 N N N 9.373 -0.502 10.405 -16.822 -5.385 0.571 H57 PL1 108 PL1 H58 H58 H 0 1 N N N 9.672 1.137 8.759 -17.498 -6.753 -1.362 H58 PL1 109 PL1 H59 H59 H 0 1 N N N 7.903 1.757 7.220 -17.414 -5.803 -3.632 H59 PL1 110 PL1 H6 H6 H 0 1 N N N 15.232 -11.654 19.015 5.219 -4.055 -1.169 H6 PL1 111 PL1 H60 H60 H 0 1 N N N 5.725 0.704 7.349 -16.656 -3.485 -3.969 H60 PL1 112 PL1 H61 H61 H 0 1 N N N 5.234 -0.946 8.927 -15.985 -2.115 -2.036 H61 PL1 113 PL1 HAA HAA H 0 1 N N N 17.896 -5.922 17.959 7.560 -2.386 4.741 HAA PL1 114 PL1 HAB HAB H 0 1 N N N 19.490 -6.489 18.327 9.172 -2.848 4.144 HAB PL1 115 PL1 HAC HAC H 0 1 N N N 18.442 -5.697 19.581 8.464 -1.284 3.675 HAC PL1 116 PL1 HBA HBA H 0 1 N N N 21.051 -9.651 16.089 7.993 5.724 -1.639 HBA PL1 117 PL1 HBB HBB H 0 1 N N N 22.124 -9.941 14.725 7.642 5.738 0.106 HBB PL1 118 PL1 HBC HBC H 0 1 N N N 22.708 -9.298 16.251 8.750 4.519 -0.570 HBC PL1 119 PL1 HCA HCA H 0 1 N N N 23.648 -13.892 17.472 5.491 2.599 -2.637 HCA PL1 120 PL1 HCB HCB H 0 1 N N N 23.489 -14.615 15.871 3.747 2.419 -2.948 HCB PL1 121 PL1 HCC HCC H 0 1 N N N 23.149 -15.565 17.352 4.653 3.753 -3.703 HCC PL1 122 PL1 HDA HDA H 0 1 N N N 17.562 -13.381 15.035 1.747 6.507 -5.275 HDA PL1 123 PL1 HDB HDB H 0 1 N N N 18.663 -13.368 16.321 1.954 6.987 -3.573 HDB PL1 124 PL1 HDC HDC H 0 1 N N N 16.901 -13.202 16.642 2.708 5.491 -4.174 HDC PL1 125 PL1 HEA HEA H 0 1 N N N 8.934 -2.447 12.132 -17.332 -1.244 0.118 HEA PL1 126 PL1 HEB HEB H 0 1 N N N 7.598 -2.831 13.137 -17.970 -2.487 1.221 HEB PL1 127 PL1 HEC HEC H 0 1 N N N 8.012 -1.176 12.864 -16.794 -1.290 1.814 HEC PL1 128 PL1 HA1 HA1 H 0 1 N N N 16.810 -14.183 24.349 5.617 -7.424 -5.131 HA1 PL1 129 PL1 HA2 HA2 H 0 1 N N N 18.286 -15.067 24.701 5.513 -6.659 -6.624 HA2 PL1 130 PL1 HB1 HB1 H 0 1 N N N 19.378 -11.297 22.474 8.310 -4.100 -4.088 HB1 PL1 131 PL1 HB2 HB2 H 0 1 N N N 17.932 -10.537 22.059 8.848 -5.038 -2.883 HB2 PL1 132 PL1 HNC HNC H 0 1 N N N 16.788 -13.107 19.393 7.610 -4.514 -1.598 HNC PL1 133 PL1 HD1 HD1 H 0 1 N N N 13.019 -12.100 19.842 3.211 -7.337 1.132 HD1 PL1 134 PL1 HD2 HD2 H 0 1 N N N 12.551 -13.037 21.276 2.356 -6.078 1.844 HD2 PL1 135 PL1 HF1 HF1 H 0 1 N N N 16.151 -5.783 18.915 9.113 -4.685 3.965 HF1 PL1 136 PL1 HF2 HF2 H 0 1 N N N 14.763 -6.777 19.000 8.862 -6.011 2.965 HF2 PL1 137 PL1 HNH HNH H 0 1 N N N 19.643 -11.050 19.956 8.090 -0.103 1.177 HNH PL1 138 PL1 HNI HNI H 0 1 N N N 21.718 -15.941 20.081 8.198 0.027 6.851 HNI PL1 139 PL1 HNK HNK H 0 1 N N N 20.905 -11.039 17.807 5.735 3.707 0.867 HNK PL1 140 PL1 HNL HNL H 0 1 N N N 20.121 -14.580 14.559 1.799 3.236 -2.129 HNL PL1 141 PL1 HNM HNM H 0 1 N N N 16.147 -14.829 14.460 -1.814 5.753 -1.800 HNM PL1 142 PL1 HNP HNP H 0 1 N N N 7.052 -9.427 11.964 -10.675 0.447 1.286 HNP PL1 143 PL1 HNQ HNQ H 0 1 N N N 7.376 -3.610 9.580 -15.104 -1.152 -0.141 HNQ PL1 144 PL1 H2P H2P H 0 1 N N N 19.437 -10.846 16.418 3.316 0.760 -1.333 H2P PL1 145 PL1 HO1 HO1 H 0 1 N N N 21.418 -10.158 22.510 7.772 3.977 2.115 HO1 PL1 146 PL1 HO2 HO2 H 0 1 N N N 21.222 -12.329 14.139 5.901 5.090 -3.237 HO2 PL1 147 PL1 HO3 HO3 H 0 1 N N N 15.987 -16.411 16.111 -0.296 3.702 -4.397 HO3 PL1 148 # 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 PL1 C1 C2 SING N N 1 PL1 C1 NA SING N N 2 PL1 C1 O1 DOUB N N 3 PL1 C10 C12 SING N N 4 PL1 C10 C9 SING Y N 5 PL1 C10 NG DOUB Y N 6 PL1 C12 NH SING N N 7 PL1 C12 O12 DOUB N N 8 PL1 C13 C14 SING N N 9 PL1 C13 C30 SING N N 10 PL1 C13 NH SING N N 11 PL1 C13 H13 SING N N 12 PL1 C14 C27 SING N N 13 PL1 C14 OH1 SING N N 14 PL1 C14 H14 SING N N 15 PL1 C2 C3 SING N N 16 PL1 C2 NB SING N N 17 PL1 C2 H2 SING N N 18 PL1 C27 C28 DOUB Y N 19 PL1 C27 NJ SING Y N 20 PL1 C28 NI SING Y N 21 PL1 C28 H28 SING N N 22 PL1 C29 NI SING Y N 23 PL1 C29 NJ DOUB Y N 24 PL1 C29 H29 SING N N 25 PL1 C3 NC SING N N 26 PL1 C3 H3E SING N N 27 PL1 C3 H3X SING N N 28 PL1 C30 NK SING N N 29 PL1 C30 O30 DOUB N N 30 PL1 C31 C33 SING N N 31 PL1 C31 CB SING N N 32 PL1 C31 NK SING N N 33 PL1 C31 H31 SING N N 34 PL1 C33 C34 SING N N 35 PL1 C33 OH2 SING N N 36 PL1 C33 H33 SING N N 37 PL1 C34 C36 SING N N 38 PL1 C34 CC SING N N 39 PL1 C34 H34 SING N N 40 PL1 C36 NL SING N N 41 PL1 C36 O36 DOUB N N 42 PL1 C37 C38 SING N N 43 PL1 C37 C40 SING N N 44 PL1 C37 NL SING N N 45 PL1 C37 H37 SING N N 46 PL1 C38 CD SING N N 47 PL1 C38 OH3 SING N N 48 PL1 C38 H38 SING N N 49 PL1 C4 C5 SING N N 50 PL1 C4 ND SING N N 51 PL1 C4 O4 DOUB N N 52 PL1 C40 NM SING N N 53 PL1 C40 O40 DOUB N N 54 PL1 C41 C42 SING N N 55 PL1 C41 NM SING N N 56 PL1 C41 H1E SING N N 57 PL1 C41 H1X SING N N 58 PL1 C42 C43 SING N N 59 PL1 C42 H2E SING N N 60 PL1 C42 H2X SING N N 61 PL1 C43 NN DOUB Y N 62 PL1 C43 S43 SING Y N 63 PL1 C44 C45 DOUB Y N 64 PL1 C44 S43 SING Y N 65 PL1 C44 H44 SING N N 66 PL1 C45 C46 SING Y N 67 PL1 C45 NN SING Y N 68 PL1 C46 NO DOUB Y N 69 PL1 C46 S46 SING Y N 70 PL1 C47 C48 DOUB Y N 71 PL1 C47 S46 SING Y N 72 PL1 C47 H47 SING N N 73 PL1 C48 C49 SING N N 74 PL1 C48 NO SING Y N 75 PL1 C49 NP SING N N 76 PL1 C49 O49 DOUB N N 77 PL1 C5 C6 SING N N 78 PL1 C5 H5E SING N N 79 PL1 C5 H5X SING N N 80 PL1 C51 C52 SING N N 81 PL1 C51 NP SING N N 82 PL1 C51 H6E SING N N 83 PL1 C51 H6X SING N N 84 PL1 C52 C53 SING N N 85 PL1 C52 H7E SING N N 86 PL1 C52 H7X SING N N 87 PL1 C53 NQ SING N N 88 PL1 C53 H8E SING N N 89 PL1 C53 H8X SING N N 90 PL1 C54 C56 SING N N 91 PL1 C54 CE SING N N 92 PL1 C54 NQ SING N N 93 PL1 C54 H54 SING N N 94 PL1 C56 C57 DOUB Y N 95 PL1 C56 C61 SING Y N 96 PL1 C57 C58 SING Y N 97 PL1 C57 H57 SING N N 98 PL1 C58 C59 DOUB Y N 99 PL1 C58 H58 SING N N 100 PL1 C59 C60 SING Y N 101 PL1 C59 H59 SING N N 102 PL1 C6 C7 SING N N 103 PL1 C6 NC SING N N 104 PL1 C6 H6 SING N N 105 PL1 C60 C61 DOUB Y N 106 PL1 C60 H60 SING N N 107 PL1 C61 H61 SING N N 108 PL1 C7 NE DOUB Y N 109 PL1 C7 NG SING Y N 110 PL1 C8 C9 DOUB Y N 111 PL1 C8 NE SING Y N 112 PL1 C8 NF SING N N 113 PL1 C9 CA SING N N 114 PL1 CA HAA SING N N 115 PL1 CA HAB SING N N 116 PL1 CA HAC SING N N 117 PL1 CB HBA SING N N 118 PL1 CB HBB SING N N 119 PL1 CB HBC SING N N 120 PL1 CC HCA SING N N 121 PL1 CC HCB SING N N 122 PL1 CC HCC SING N N 123 PL1 CD HDA SING N N 124 PL1 CD HDB SING N N 125 PL1 CD HDC SING N N 126 PL1 CE HEA SING N N 127 PL1 CE HEB SING N N 128 PL1 CE HEC SING N N 129 PL1 NA HA1 SING N N 130 PL1 NA HA2 SING N N 131 PL1 NB HB1 SING N N 132 PL1 NB HB2 SING N N 133 PL1 NC HNC SING N N 134 PL1 ND HD1 SING N N 135 PL1 ND HD2 SING N N 136 PL1 NF HF1 SING N N 137 PL1 NF HF2 SING N N 138 PL1 NG CO SING N N 139 PL1 NH HNH SING N N 140 PL1 NI HNI SING N N 141 PL1 NK HNK SING N N 142 PL1 NL HNL SING N N 143 PL1 NM HNM SING N N 144 PL1 NP HNP SING N N 145 PL1 NQ HNQ SING N N 146 PL1 O1P O2P SING N N 147 PL1 O1P CO SING N N 148 PL1 O2P H2P SING N N 149 PL1 OH1 HO1 SING N N 150 PL1 OH2 HO2 SING N N 151 PL1 OH3 HO3 SING N N 152 # 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 PL1 SMILES ACDLabs 10.04 "O=C(N)C(N)CNC(c1nc(N)c(c([n+]1[Co]OO)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c4nc(C(=O)NCCCNC(c3ccccc3)C)cs4)C(O)C)C)C(O)c5ncnc5)C)CC(=O)N" PL1 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1c(C)c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)[n+]1[Co]OO)[C@@H](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[C@@H](C)c5ccccc5" PL1 SMILES CACTVS 3.341 "C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1c(C)c(N)nc([CH](CC(N)=O)NC[CH](N)C(N)=O)[n+]1[Co]OO)[CH](O)c2c[nH]cn2)C(=O)NCCc3scc(n3)c4scc(n4)C(=O)NCCCN[CH](C)c5ccccc5" PL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c([n+](c(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)[Co]OO)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCN[C@@H](C)c5ccccc5)O" PL1 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c([n+](c(nc1N)C(CC(=O)N)NCC(C(=O)N)N)[Co]OO)C(=O)NC(C(c2c[nH]cn2)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc3nc(cs3)c4nc(cs4)C(=O)NCCCNC(C)c5ccccc5)O" PL1 InChI InChI 1.03 ;InChI=1S/C48H67N17O10S2.Co.H2O2/c1-22-35(62-42(65-40(22)51)29(16-33(50)67)57-17-28(49)41(52)70)46(74)64-37(39(69)30-18-53-21-58-30)47(75)59-25(4)38(68)23(2)43(71)63-36(26(5)66)45(73)56-15-12-34-60-32(20-76-34)48-61-31(19-77-48)44(72)55-14-9-13-54-24(3)27-10-7-6-8-11-27;;1-2/h6-8,10-11,18-21,23-26,28-29,36-39,54,57,66,68-69H,9,12-17,49H2,1-5H3,(H2,50,67)(H2,52,70)(H,53,58)(H,55,72)(H,56,73)(H,59,75)(H,63,71)(H,64,74)(H2,51,62,65);;1-2H/q;+2;/p-1/t23-,24-,25+,26+,28-,29-,36-,37-,38-,39-;;/m0../s1 ; PL1 InChIKey InChI 1.03 ZRTJCPBCZBKABC-KKVQSTLKSA-M # 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 PL1 "SYSTEMATIC NAME" ACDLabs 10.04 "For multi-component charged structures, a total zero charge is required!" PL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ;[4-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-6-[[(1R,2S)-1-hydroxy-3-[[(2R,3S,4S)-3-hydroxy-5-[[(2S,3R)-3-hydroxy-1-oxo-1-[2-[4-[4-[3-[[(1S)-1-phenylethyl]amino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]butan-2-yl]amino]-4-methyl-5-oxo-pentan-2-yl]amino]-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]carbamoyl]-5-methyl-pyrimidin-1-ium-1-yl]-hydroperoxy-cobalt ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PL1 "Create component" 1999-07-08 EBI PL1 "Modify aromatic_flag" 2011-06-04 RCSB PL1 "Modify descriptor" 2011-06-04 RCSB #