data_3LK # _chem_comp.id 3LK _chem_comp.name BC-3205 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H54 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-16 _chem_comp.pdbx_modified_date 2015-10-16 _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 578.847 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LK _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 4WFB _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 3LK C4 C1 C 0 1 N N R 17.477 -81.839 -1.663 5.151 0.745 0.595 C4 3LK 1 3LK C14 C2 C 0 1 N N R 17.293 -79.324 -1.857 2.769 0.335 0.479 C14 3LK 2 3LK C5 C3 C 0 1 N N R 17.857 -80.490 -0.989 3.762 1.495 0.815 C5 3LK 3 3LK C6 C4 C 0 1 N N R 19.405 -80.468 -0.860 3.572 2.562 -0.283 C6 3LK 4 3LK C11 C5 C 0 1 N N S 16.206 -81.126 -4.376 4.840 -2.210 0.309 C11 3LK 5 3LK C7 C6 C 0 1 N N N 20.059 -80.744 -2.211 3.362 1.795 -1.597 C7 3LK 6 3LK C8 C7 C 0 1 N N N 19.667 -82.104 -2.774 4.631 1.008 -1.883 C8 3LK 7 3LK C9 C8 C 0 1 N N S 18.154 -82.188 -2.983 5.052 0.088 -0.722 C9 3LK 8 3LK C10 C9 C 0 1 N N R 17.769 -81.347 -4.244 4.426 -1.315 -0.867 C10 3LK 9 3LK C12 C10 C 0 1 N N R 15.653 -79.780 -3.825 3.454 -2.242 1.077 C12 3LK 10 3LK C13 C11 C 0 1 N N N 15.869 -79.632 -2.317 3.208 -0.823 1.355 C13 3LK 11 3LK N1 N1 N 0 1 N N N 15.922 -72.265 -1.146 -6.123 -0.009 -0.854 N1 3LK 12 3LK C3 C12 C 0 1 N N N 17.661 -83.095 -0.828 6.273 1.761 0.447 C3 3LK 13 3LK O4 O1 O 0 1 N N N 18.145 -77.085 -2.956 0.699 -0.591 -0.828 O4 3LK 14 3LK C29 C13 C 0 1 N N S 14.519 -73.919 -2.426 -8.510 -0.262 -0.259 C29 3LK 15 3LK C30 C14 C 0 1 N N N 13.952 -73.874 -3.866 -8.735 0.055 1.221 C30 3LK 16 3LK C31 C15 C 0 1 N N N 15.036 -73.604 -4.889 -7.623 0.979 1.720 C31 3LK 17 3LK C21 C16 C 0 1 N N N 17.695 -77.010 -1.849 0.428 0.183 0.060 C21 3LK 18 3LK C19 C17 C 0 1 N N N 16.151 -78.579 -4.596 2.353 -2.821 0.186 C19 3LK 19 3LK C20 C18 C 0 1 N N N 15.473 -77.880 -5.415 1.071 -2.987 1.003 C20 3LK 20 3LK C18 C19 C 0 1 N N N 14.139 -79.738 -4.054 3.572 -3.039 2.378 C18 3LK 21 3LK O3 O2 O 0 1 N N N 17.272 -78.054 -1.155 1.408 0.724 0.800 O3 3LK 22 3LK C15 C20 C 0 1 N N N 17.170 -80.266 0.367 3.593 2.046 2.233 C15 3LK 23 3LK C16 C21 C 0 1 N N N 19.982 -79.197 -0.256 2.345 3.421 0.025 C16 3LK 24 3LK C17 C22 C 0 1 N N N 18.368 -81.982 -5.492 4.900 -1.949 -2.177 C17 3LK 25 3LK C28 C23 C 0 1 N N N 14.878 -72.517 -1.951 -7.122 -0.817 -0.448 C28 3LK 26 3LK C26 C24 C 0 1 N N N 16.452 -70.936 -0.859 -6.339 1.438 -0.993 C26 3LK 27 3LK C27 C25 C 0 1 N N N 16.726 -73.302 -0.509 -4.795 -0.557 -1.161 C27 3LK 28 3LK C24 C26 C 0 1 N N N 18.174 -72.078 -2.183 -3.885 1.704 -0.613 C24 3LK 29 3LK C25 C27 C 0 1 N N N 17.682 -70.736 -1.677 -5.274 2.177 -0.177 C25 3LK 30 3LK C23 C28 C 0 1 N N S 18.132 -73.113 -1.070 -3.746 0.204 -0.343 C23 3LK 31 3LK C22 C29 C 0 1 N N N 17.551 -75.747 -1.062 -1.010 0.541 0.335 C22 3LK 32 3LK O2 O3 O 0 1 N N N 15.740 -81.340 -5.711 5.229 -3.512 -0.131 O2 3LK 33 3LK O1 O4 O 0 1 N N N 17.733 -83.163 0.381 6.427 2.765 1.100 O1 3LK 34 3LK S S1 S 0 1 N N N 18.764 -74.637 -1.804 -2.086 -0.347 -0.824 S 3LK 35 3LK C1 C30 C 0 1 N N N 17.740 -83.658 -3.166 6.600 -0.110 -0.983 C1 3LK 36 3LK C2 C31 C 0 1 N N N 17.741 -84.263 -1.774 7.152 1.273 -0.670 C2 3LK 37 3LK O5 O5 O 0 1 N N N 14.216 -71.614 -2.446 -6.904 -1.990 -0.235 O5 3LK 38 3LK N2 N2 N 0 1 N N N 13.529 -74.463 -1.461 -9.499 -1.253 -0.703 N2 3LK 39 3LK C32 C32 C 0 1 N N N 13.192 -75.130 -4.209 -10.089 0.747 1.395 C32 3LK 40 3LK H1 H1 H 0 1 N N N 16.401 -81.771 -1.881 5.355 0.036 1.398 H1 3LK 41 3LK H2 H2 H 0 1 N N N 17.929 -79.232 -2.750 2.844 0.065 -0.575 H2 3LK 42 3LK H3 H3 H 0 1 N N N 19.680 -81.298 -0.192 4.460 3.190 -0.352 H3 3LK 43 3LK H4 H4 H 0 1 N N N 15.751 -81.908 -3.750 5.622 -1.745 0.911 H4 3LK 44 3LK H5 H5 H 0 1 N N N 21.152 -80.713 -2.088 2.519 1.112 -1.495 H5 3LK 45 3LK H6 H6 H 0 1 N N N 19.748 -79.964 -2.921 3.172 2.497 -2.409 H6 3LK 46 3LK H7 H7 H 0 1 N N N 19.978 -82.890 -2.070 4.471 0.398 -2.773 H7 3LK 47 3LK H8 H8 H 0 1 N N N 20.174 -82.255 -3.739 5.441 1.711 -2.082 H8 3LK 48 3LK H9 H9 H 0 1 N N N 18.225 -80.353 -4.124 3.340 -1.226 -0.888 H9 3LK 49 3LK H10 H10 H 0 1 N N N 15.221 -78.816 -1.966 4.125 -0.475 1.830 H10 3LK 50 3LK H11 H11 H 0 1 N N N 15.561 -80.575 -1.842 2.496 -0.826 2.181 H11 3LK 51 3LK H12 H12 H 0 1 N N N 15.424 -74.545 -2.420 -8.620 0.650 -0.846 H12 3LK 52 3LK H13 H13 H 0 1 N N N 13.242 -73.035 -3.908 -8.724 -0.871 1.797 H13 3LK 53 3LK H14 H14 H 0 1 N N N 15.576 -72.685 -4.618 -7.658 1.920 1.171 H14 3LK 54 3LK H15 H15 H 0 1 N N N 15.739 -74.449 -4.909 -7.762 1.174 2.783 H15 3LK 55 3LK H16 H16 H 0 1 N N N 14.580 -73.482 -5.883 -6.655 0.502 1.561 H16 3LK 56 3LK H17 H17 H 0 1 N N N 17.012 -78.945 -5.174 2.168 -2.143 -0.648 H17 3LK 57 3LK H18 H18 H 0 1 N N N 16.103 -77.074 -5.819 1.256 -3.664 1.837 H18 3LK 58 3LK H19 H19 H 0 1 N N N 15.122 -78.519 -6.239 0.756 -2.016 1.386 H19 3LK 59 3LK H20 H20 H 0 1 N N N 13.665 -80.581 -3.530 4.319 -2.575 3.022 H20 3LK 60 3LK H21 H21 H 0 1 N N N 13.736 -78.791 -3.666 2.609 -3.047 2.887 H21 3LK 61 3LK H22 H22 H 0 1 N N N 13.929 -79.812 -5.131 3.873 -4.062 2.152 H22 3LK 62 3LK H23 H23 H 0 1 N N N 17.495 -81.042 1.076 4.390 2.759 2.443 H23 3LK 63 3LK H24 H24 H 0 1 N N N 17.444 -79.275 0.757 2.628 2.544 2.316 H24 3LK 64 3LK H25 H25 H 0 1 N N N 16.079 -80.321 0.239 3.642 1.225 2.949 H25 3LK 65 3LK H26 H26 H 0 1 N N N 19.507 -79.004 0.717 2.480 3.918 0.986 H26 3LK 66 3LK H27 H27 H 0 1 N N N 21.067 -79.317 -0.117 2.220 4.171 -0.757 H27 3LK 67 3LK H28 H28 H 0 1 N N N 19.791 -78.350 -0.932 1.459 2.788 0.065 H28 3LK 68 3LK H29 H29 H 0 1 N N N 19.451 -82.115 -5.353 4.446 -2.933 -2.289 H29 3LK 69 3LK H30 H30 H 0 1 N N N 17.898 -82.961 -5.667 4.608 -1.315 -3.014 H30 3LK 70 3LK H31 H31 H 0 1 N N N 18.187 -81.329 -6.358 5.986 -2.049 -2.159 H31 3LK 71 3LK H32 H32 H 0 1 N N N 16.699 -70.857 0.210 -6.257 1.721 -2.043 H32 3LK 72 3LK H33 H33 H 0 1 N N N 15.704 -70.173 -1.120 -7.331 1.696 -0.622 H33 3LK 73 3LK H34 H34 H 0 1 N N N 16.726 -73.175 0.584 -4.766 -1.614 -0.898 H34 3LK 74 3LK H35 H35 H 0 1 N N N 16.340 -74.300 -0.762 -4.587 -0.439 -2.225 H35 3LK 75 3LK H36 H36 H 0 1 N N N 17.531 -72.411 -3.011 -3.754 1.895 -1.678 H36 3LK 76 3LK H37 H37 H 0 1 N N N 19.209 -71.973 -2.541 -3.124 2.246 -0.051 H37 3LK 77 3LK H38 H38 H 0 1 N N N 18.462 -70.269 -1.058 -5.363 3.249 -0.348 H38 3LK 78 3LK H39 H39 H 0 1 N N N 17.452 -70.083 -2.532 -5.414 1.963 0.883 H39 3LK 79 3LK H40 H40 H 0 1 N N N 18.827 -72.833 -0.264 -3.901 0.009 0.718 H40 3LK 80 3LK H41 H41 H 0 1 N N N 16.534 -75.338 -1.160 -1.265 0.259 1.357 H41 3LK 81 3LK H42 H42 H 0 1 N N N 17.776 -75.920 0.001 -1.148 1.615 0.209 H42 3LK 82 3LK H43 H43 H 0 1 N N N 14.801 -81.198 -5.746 5.978 -3.514 -0.743 H43 3LK 83 3LK H44 H44 H 0 1 N N N 16.736 -83.721 -3.610 7.016 -0.857 -0.307 H44 3LK 84 3LK H45 H45 H 0 1 N N N 18.460 -84.181 -3.812 6.789 -0.380 -2.022 H45 3LK 85 3LK H46 H46 H 0 1 N N N 16.872 -84.925 -1.642 7.066 1.926 -1.539 H46 3LK 86 3LK H47 H47 H 0 1 N N N 18.666 -84.833 -1.603 8.189 1.207 -0.341 H47 3LK 87 3LK H48 H48 H 0 1 N N N 13.929 -74.477 -0.545 -9.417 -2.108 -0.174 H48 3LK 88 3LK H49 H49 H 0 1 N N N 12.713 -73.885 -1.460 -10.435 -0.880 -0.647 H49 3LK 89 3LK H51 H51 H 0 1 N N N 12.412 -75.305 -3.454 -10.882 0.088 1.039 H51 3LK 90 3LK H52 H52 H 0 1 N N N 12.725 -75.017 -5.199 -10.249 0.972 2.449 H52 3LK 91 3LK H53 H53 H 0 1 N N N 13.885 -75.984 -4.225 -10.100 1.672 0.820 H53 3LK 92 3LK H50 H50 H 0 1 N N N 16.498 -77.869 -3.831 2.668 -3.791 -0.198 H50 3LK 93 3LK H54 H54 H 0 1 N N N 14.608 -77.443 -4.895 0.286 -3.399 0.368 H54 3LK 94 # 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 3LK O2 C11 SING N N 1 3LK C17 C10 SING N N 2 3LK C20 C19 SING N N 3 3LK C31 C30 SING N N 4 3LK C19 C12 SING N N 5 3LK C11 C10 SING N N 6 3LK C11 C12 SING N N 7 3LK C10 C9 SING N N 8 3LK C32 C30 SING N N 9 3LK C18 C12 SING N N 10 3LK C30 C29 SING N N 11 3LK C12 C13 SING N N 12 3LK C1 C9 SING N N 13 3LK C1 C2 SING N N 14 3LK C9 C8 SING N N 15 3LK C9 C4 SING N N 16 3LK O4 C21 DOUB N N 17 3LK C8 C7 SING N N 18 3LK O5 C28 DOUB N N 19 3LK C29 C28 SING N N 20 3LK C29 N2 SING N N 21 3LK C13 C14 SING N N 22 3LK C7 C6 SING N N 23 3LK C24 C25 SING N N 24 3LK C24 C23 SING N N 25 3LK C28 N1 SING N N 26 3LK C14 O3 SING N N 27 3LK C14 C5 SING N N 28 3LK C21 O3 SING N N 29 3LK C21 C22 SING N N 30 3LK S C23 SING N N 31 3LK S C22 SING N N 32 3LK C2 C3 SING N N 33 3LK C25 C26 SING N N 34 3LK C4 C5 SING N N 35 3LK C4 C3 SING N N 36 3LK N1 C26 SING N N 37 3LK N1 C27 SING N N 38 3LK C23 C27 SING N N 39 3LK C5 C6 SING N N 40 3LK C5 C15 SING N N 41 3LK C6 C16 SING N N 42 3LK C3 O1 DOUB N N 43 3LK C4 H1 SING N N 44 3LK C14 H2 SING N N 45 3LK C6 H3 SING N N 46 3LK C11 H4 SING N N 47 3LK C7 H5 SING N N 48 3LK C7 H6 SING N N 49 3LK C8 H7 SING N N 50 3LK C8 H8 SING N N 51 3LK C10 H9 SING N N 52 3LK C13 H10 SING N N 53 3LK C13 H11 SING N N 54 3LK C29 H12 SING N N 55 3LK C30 H13 SING N N 56 3LK C31 H14 SING N N 57 3LK C31 H15 SING N N 58 3LK C31 H16 SING N N 59 3LK C19 H17 SING N N 60 3LK C20 H18 SING N N 61 3LK C20 H19 SING N N 62 3LK C18 H20 SING N N 63 3LK C18 H21 SING N N 64 3LK C18 H22 SING N N 65 3LK C15 H23 SING N N 66 3LK C15 H24 SING N N 67 3LK C15 H25 SING N N 68 3LK C16 H26 SING N N 69 3LK C16 H27 SING N N 70 3LK C16 H28 SING N N 71 3LK C17 H29 SING N N 72 3LK C17 H30 SING N N 73 3LK C17 H31 SING N N 74 3LK C26 H32 SING N N 75 3LK C26 H33 SING N N 76 3LK C27 H34 SING N N 77 3LK C27 H35 SING N N 78 3LK C24 H36 SING N N 79 3LK C24 H37 SING N N 80 3LK C25 H38 SING N N 81 3LK C25 H39 SING N N 82 3LK C23 H40 SING N N 83 3LK C22 H41 SING N N 84 3LK C22 H42 SING N N 85 3LK O2 H43 SING N N 86 3LK C1 H44 SING N N 87 3LK C1 H45 SING N N 88 3LK C2 H46 SING N N 89 3LK C2 H47 SING N N 90 3LK N2 H48 SING N N 91 3LK N2 H49 SING N N 92 3LK C32 H51 SING N N 93 3LK C32 H52 SING N N 94 3LK C32 H53 SING N N 95 3LK C19 H50 SING N N 96 3LK C20 H54 SING N N 97 # 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 3LK SMILES ACDLabs 12.01 "O=C(N4CCCC(SCC(=O)OC3CC(C)(CC)C(O)C(C)C21CCC(=O)C1C3(C)C(C)CC2)C4)C(N)C(C)C" 3LK InChI InChI 1.03 "InChI=1S/C32H54N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h19-22,24,26-28,37H,8-18,33H2,1-7H3/t20-,21+,22+,24-,26+,27+,28+,30-,31+,32+/m1/s1" 3LK InChIKey InChI 1.03 DQQBLGJALGOFPM-JCNPUBELSA-N 3LK SMILES_CANONICAL CACTVS 3.385 "CC[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C2)C(=O)[C@@H](N)C(C)C)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O" 3LK SMILES CACTVS 3.385 "CC[C]1(C)C[CH](OC(=O)CS[CH]2CCCN(C2)C(=O)[CH](N)C(C)C)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O" 3LK SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CS[C@H]4CCCN(C4)C(=O)[C@H](C(C)C)N)C" 3LK SMILES "OpenEye OEToolkits" 1.9.2 "CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSC4CCCN(C4)C(=O)C(C(C)C)N)C" # 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 3LK "SYSTEMATIC NAME" ACDLabs 12.01 "(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(3S)-1-(L-valyl)piperidin-3-yl]sulfanyl}acetate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3LK "Create component" 2014-09-16 EBI 3LK "Other modification" 2014-11-02 EBI 3LK "Initial release" 2015-10-21 RCSB #