data_6KK # _chem_comp.id 6KK _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H48 N2 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _chem_comp.pdbx_modified_date 2016-09-16 _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 620.797 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KK _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 5JFP _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 6KK C2 C1 C 0 1 Y N N 20.772 27.606 14.726 -7.067 -0.273 1.905 C2 6KK 1 6KK C3 C2 C 0 1 Y N N 19.458 27.504 14.314 -7.206 -0.931 0.692 C3 6KK 2 6KK C4 C3 C 0 1 Y N N 18.679 26.375 14.574 -6.094 -1.450 0.058 C4 6KK 3 6KK C5 C4 C 0 1 Y N N 19.291 25.339 15.280 -4.843 -1.314 0.631 C5 6KK 4 6KK C6 C5 C 0 1 Y N N 20.603 25.438 15.679 -4.702 -0.659 1.841 C6 6KK 5 6KK C7 C6 C 0 1 Y N N 21.399 26.544 15.380 -5.811 -0.138 2.479 C7 6KK 6 6KK S8 S1 S 0 1 N N N 18.280 23.961 15.717 -3.426 -1.977 -0.180 S8 6KK 7 6KK O9 O1 O 0 1 N N N 17.216 23.881 14.683 -2.449 -2.191 0.829 O9 6KK 8 6KK O10 O2 O 0 1 N N N 19.128 22.735 15.824 -3.900 -3.009 -1.035 O10 6KK 9 6KK N11 N1 N 0 1 N N N 17.595 24.154 17.201 -2.826 -0.791 -1.167 N11 6KK 10 6KK C12 C7 C 0 1 N N N 18.521 24.582 18.237 -3.363 -0.623 -2.520 C12 6KK 11 6KK C13 C8 C 0 1 N N N 18.183 23.989 19.609 -4.029 0.750 -2.638 C13 6KK 12 6KK C14 C9 C 0 1 N N N 18.112 22.455 19.548 -4.493 0.969 -4.079 C14 6KK 13 6KK C15 C10 C 0 1 N N N 19.174 24.395 20.699 -5.235 0.814 -1.698 C15 6KK 14 6KK C16 C11 C 0 1 N N N 16.290 24.784 17.269 -1.759 0.091 -0.688 C16 6KK 15 6KK C17 C12 C 0 1 N N R 15.221 23.860 17.873 -0.404 -0.459 -1.135 C17 6KK 16 6KK O18 O3 O 0 1 N N N 14.052 24.619 18.200 -0.319 -0.414 -2.561 O18 6KK 17 6KK C19 C13 C 0 1 N N S 14.834 22.724 16.924 0.716 0.391 -0.531 C19 6KK 18 6KK N20 N2 N 0 1 N N N 13.865 21.847 17.616 2.013 -0.204 -0.861 N20 6KK 19 6KK C21 C14 C 0 1 N N N 14.192 20.620 18.053 2.828 -0.633 0.124 C21 6KK 20 6KK O22 O4 O 0 1 N N N 15.321 20.157 17.894 2.466 -0.572 1.282 O22 6KK 21 6KK O23 O5 O 0 1 N N N 13.161 20.000 18.664 4.043 -1.130 -0.176 O23 6KK 22 6KK C24 C15 C 0 1 N N R 13.393 18.620 19.044 4.866 -1.574 0.935 C24 6KK 23 6KK C25 C16 C 0 1 N N N 12.852 18.470 20.479 4.629 -3.069 1.214 C25 6KK 24 6KK O26 O6 O 0 1 N N N 11.432 18.518 20.300 5.859 -3.756 0.942 O26 6KK 25 6KK C27 C17 C 0 1 N N R 11.130 17.811 19.098 6.938 -2.818 1.113 C27 6KK 26 6KK O28 O7 O 0 1 N N N 10.147 18.531 18.363 8.004 -3.173 0.221 O28 6KK 27 6KK C29 C18 C 0 1 N N N 10.747 19.115 17.214 7.818 -2.547 -1.052 C29 6KK 28 6KK C30 C19 C 0 1 N N N 12.015 18.305 16.906 6.533 -1.696 -0.972 C30 6KK 29 6KK C31 C20 C 0 1 N N S 12.399 17.771 18.263 6.361 -1.475 0.568 C31 6KK 30 6KK C32 C21 C 0 1 N N N 14.074 23.175 15.671 0.646 1.809 -1.102 C32 6KK 31 6KK C51 C22 C 0 1 N N N 13.794 22.234 14.486 1.606 2.717 -0.333 C51 6KK 32 6KK C52 C23 C 0 1 N N N 12.521 21.457 14.767 1.565 4.125 -0.930 C52 6KK 33 6KK C53 C24 C 0 1 N N N 12.195 20.529 13.595 2.526 5.034 -0.160 C53 6KK 34 6KK C54 C25 C 0 1 N N N 13.354 19.573 13.358 3.947 4.477 -0.263 C54 6KK 35 6KK C55 C26 C 0 1 N N N 14.637 20.363 13.096 3.988 3.069 0.334 C55 6KK 36 6KK C56 C27 C 0 1 N N N 14.435 21.180 11.808 3.569 3.126 1.804 C56 6KK 37 6KK C57 C28 C 0 1 N N N 13.273 22.153 12.015 2.147 3.683 1.908 C57 6KK 38 6KK C58 C29 C 0 1 N N N 13.609 23.060 13.207 1.186 2.774 1.138 C58 6KK 39 6KK C59 C30 C 0 1 N N N 14.977 21.282 14.263 3.028 2.161 -0.436 C59 6KK 40 6KK C60 C31 C 0 1 N N N 11.964 21.410 12.353 2.106 5.091 1.310 C60 6KK 41 6KK O39 O8 O 0 1 N N N 21.427 28.770 14.479 -8.158 0.243 2.528 O39 6KK 42 6KK C40 C32 C 0 1 N N N 22.805 28.677 14.843 -9.420 0.066 1.880 C40 6KK 43 6KK H1 H1 H 0 1 N N N 19.017 28.327 13.771 -8.182 -1.038 0.244 H1 6KK 44 6KK H2 H2 H 0 1 N N N 17.653 26.307 14.245 -6.201 -1.963 -0.886 H2 6KK 45 6KK H3 H3 H 0 1 N N N 21.035 24.627 16.247 -3.724 -0.554 2.287 H3 6KK 46 6KK H4 H4 H 0 1 N N N 22.446 26.577 15.641 -5.700 0.375 3.423 H4 6KK 47 6KK H5 H5 H 0 1 N N N 19.536 24.264 17.956 -2.552 -0.696 -3.244 H5 6KK 48 6KK H6 H6 H 0 1 N N N 18.487 25.679 18.309 -4.099 -1.402 -2.718 H6 6KK 49 6KK H7 H7 H 0 1 N N N 17.189 24.360 19.901 -3.313 1.525 -2.365 H7 6KK 50 6KK H8 H8 H 0 1 N N N 17.868 22.059 20.545 -5.209 0.193 -4.352 H8 6KK 51 6KK H9 H9 H 0 1 N N N 17.333 22.152 18.833 -4.968 1.947 -4.163 H9 6KK 52 6KK H10 H10 H 0 1 N N N 19.084 22.056 19.222 -3.634 0.923 -4.749 H10 6KK 53 6KK H11 H11 H 0 1 N N N 18.876 23.939 21.655 -4.894 0.748 -0.665 H11 6KK 54 6KK H12 H12 H 0 1 N N N 20.182 24.049 20.426 -5.762 1.756 -1.848 H12 6KK 55 6KK H13 H13 H 0 1 N N N 19.178 25.490 20.801 -5.907 -0.017 -1.913 H13 6KK 56 6KK H14 H14 H 0 1 N N N 16.367 25.688 17.891 -1.901 1.090 -1.100 H14 6KK 57 6KK H15 H15 H 0 1 N N N 15.980 25.064 16.251 -1.790 0.140 0.401 H15 6KK 58 6KK H16 H16 H 0 1 N N N 15.635 23.414 18.789 -0.300 -1.490 -0.797 H16 6KK 59 6KK H17 H17 H 0 1 N N N 14.287 25.326 18.789 -0.403 0.475 -2.932 H17 6KK 60 6KK H18 H18 H 0 1 N N N 15.731 22.157 16.633 0.599 0.430 0.552 H18 6KK 61 6KK H19 H19 H 0 1 N N N 12.933 22.179 17.764 2.286 -0.290 -1.788 H19 6KK 62 6KK H20 H20 H 0 1 N N N 14.435 18.283 18.937 4.652 -0.982 1.825 H20 6KK 63 6KK H21 H21 H 0 1 N N N 13.162 17.511 20.919 4.349 -3.210 2.258 H21 6KK 64 6KK H22 H22 H 0 1 N N N 13.197 19.295 21.119 3.840 -3.447 0.565 H22 6KK 65 6KK H23 H23 H 0 1 N N N 10.794 16.786 19.314 7.268 -2.744 2.149 H23 6KK 66 6KK H24 H24 H 0 1 N N N 11.009 20.164 17.417 8.671 -1.908 -1.278 H24 6KK 67 6KK H25 H25 H 0 1 N N N 10.053 19.069 16.361 7.711 -3.307 -1.826 H25 6KK 68 6KK H26 H26 H 0 1 N N N 11.803 17.487 16.202 6.667 -0.744 -1.486 H26 6KK 69 6KK H27 H27 H 0 1 N N N 12.807 18.948 16.493 5.682 -2.241 -1.380 H27 6KK 70 6KK H28 H28 H 0 1 N N N 12.766 16.738 18.178 6.846 -0.573 0.941 H28 6KK 71 6KK H29 H29 H 0 1 N N N 14.641 24.023 15.259 0.928 1.791 -2.155 H29 6KK 72 6KK H30 H30 H 0 1 N N N 13.092 23.526 16.020 -0.371 2.189 -1.005 H30 6KK 73 6KK H31 H31 H 0 1 N N N 11.690 22.163 14.913 1.864 4.084 -1.977 H31 6KK 74 6KK H32 H32 H 0 1 N N N 12.656 20.856 15.679 0.553 4.522 -0.856 H32 6KK 75 6KK H33 H33 H 0 1 N N N 11.281 19.959 13.817 2.497 6.037 -0.585 H33 6KK 76 6KK H34 H34 H 0 1 N N N 13.132 18.940 12.487 4.247 4.436 -1.310 H34 6KK 77 6KK H35 H35 H 0 1 N N N 13.491 18.939 14.247 4.632 5.124 0.285 H35 6KK 78 6KK H36 H36 H 0 1 N N N 15.466 19.657 12.942 5.001 2.672 0.260 H36 6KK 79 6KK H37 H37 H 0 1 N N N 14.204 20.502 10.973 3.598 2.123 2.230 H37 6KK 80 6KK H38 H38 H 0 1 N N N 15.352 21.743 11.580 4.253 3.773 2.353 H38 6KK 81 6KK H39 H39 H 0 1 N N N 13.130 22.763 11.111 1.848 3.723 2.955 H39 6KK 82 6KK H40 H40 H 0 1 N N N 14.539 23.606 12.993 0.174 3.171 1.211 H40 6KK 83 6KK H41 H41 H 0 1 N N N 12.789 23.777 13.357 1.216 1.771 1.563 H41 6KK 84 6KK H42 H42 H 0 1 N N N 15.149 20.684 15.170 3.057 1.157 -0.010 H42 6KK 85 6KK H43 H43 H 0 1 N N N 15.882 21.862 14.029 3.327 2.120 -1.483 H43 6KK 86 6KK H44 H44 H 0 1 N N N 11.168 22.140 12.562 2.791 5.738 1.859 H44 6KK 87 6KK H45 H45 H 0 1 N N N 11.668 20.778 11.502 1.094 5.487 1.384 H45 6KK 88 6KK H46 H46 H 0 1 N N N 23.306 29.633 14.631 -10.205 0.525 2.482 H46 6KK 89 6KK H47 H47 H 0 1 N N N 22.886 28.451 15.916 -9.393 0.538 0.898 H47 6KK 90 6KK H48 H48 H 0 1 N N N 23.284 27.875 14.262 -9.623 -0.998 1.767 H48 6KK 91 # 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 6KK C56 C57 SING N N 1 6KK C56 C55 SING N N 2 6KK C57 C60 SING N N 3 6KK C57 C58 SING N N 4 6KK C60 C53 SING N N 5 6KK C55 C54 SING N N 6 6KK C55 C59 SING N N 7 6KK C58 C51 SING N N 8 6KK C54 C53 SING N N 9 6KK C53 C52 SING N N 10 6KK C59 C51 SING N N 11 6KK C3 C4 DOUB Y N 12 6KK C3 C2 SING Y N 13 6KK O39 C2 SING N N 14 6KK O39 C40 SING N N 15 6KK C51 C52 SING N N 16 6KK C51 C32 SING N N 17 6KK C4 C5 SING Y N 18 6KK O9 S8 DOUB N N 19 6KK C2 C7 DOUB Y N 20 6KK C5 C6 DOUB Y N 21 6KK C5 S8 SING N N 22 6KK C7 C6 SING Y N 23 6KK C32 C19 SING N N 24 6KK S8 O10 DOUB N N 25 6KK S8 N11 SING N N 26 6KK C30 C29 SING N N 27 6KK C30 C31 SING N N 28 6KK C19 N20 SING N N 29 6KK C19 C17 SING N N 30 6KK N11 C16 SING N N 31 6KK N11 C12 SING N N 32 6KK C29 O28 SING N N 33 6KK C16 C17 SING N N 34 6KK N20 C21 SING N N 35 6KK C17 O18 SING N N 36 6KK O22 C21 DOUB N N 37 6KK C21 O23 SING N N 38 6KK C12 C13 SING N N 39 6KK C31 C24 SING N N 40 6KK C31 C27 SING N N 41 6KK O28 C27 SING N N 42 6KK O23 C24 SING N N 43 6KK C24 C25 SING N N 44 6KK C27 O26 SING N N 45 6KK C14 C13 SING N N 46 6KK C13 C15 SING N N 47 6KK O26 C25 SING N N 48 6KK C3 H1 SING N N 49 6KK C4 H2 SING N N 50 6KK C6 H3 SING N N 51 6KK C7 H4 SING N N 52 6KK C12 H5 SING N N 53 6KK C12 H6 SING N N 54 6KK C13 H7 SING N N 55 6KK C14 H8 SING N N 56 6KK C14 H9 SING N N 57 6KK C14 H10 SING N N 58 6KK C15 H11 SING N N 59 6KK C15 H12 SING N N 60 6KK C15 H13 SING N N 61 6KK C16 H14 SING N N 62 6KK C16 H15 SING N N 63 6KK C17 H16 SING N N 64 6KK O18 H17 SING N N 65 6KK C19 H18 SING N N 66 6KK N20 H19 SING N N 67 6KK C24 H20 SING N N 68 6KK C25 H21 SING N N 69 6KK C25 H22 SING N N 70 6KK C27 H23 SING N N 71 6KK C29 H24 SING N N 72 6KK C29 H25 SING N N 73 6KK C30 H26 SING N N 74 6KK C30 H27 SING N N 75 6KK C31 H28 SING N N 76 6KK C32 H29 SING N N 77 6KK C32 H30 SING N N 78 6KK C52 H31 SING N N 79 6KK C52 H32 SING N N 80 6KK C53 H33 SING N N 81 6KK C54 H34 SING N N 82 6KK C54 H35 SING N N 83 6KK C55 H36 SING N N 84 6KK C56 H37 SING N N 85 6KK C56 H38 SING N N 86 6KK C57 H39 SING N N 87 6KK C58 H40 SING N N 88 6KK C58 H41 SING N N 89 6KK C59 H42 SING N N 90 6KK C59 H43 SING N N 91 6KK C60 H44 SING N N 92 6KK C60 H45 SING N N 93 6KK C40 H46 SING N N 94 6KK C40 H47 SING N N 95 6KK C40 H48 SING N N 96 # 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 6KK SMILES ACDLabs 12.01 "c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4)CC(C5)C6)CC(C)C)=O)OC" 6KK InChI InChI 1.03 "InChI=1S/C32H48N2O8S/c1-20(2)17-34(43(37,38)25-6-4-24(39-3)5-7-25)18-28(35)27(16-32-13-21-10-22(14-32)12-23(11-21)15-32)33-31(36)42-29-19-41-30-26(29)8-9-40-30/h4-7,20-23,26-30,35H,8-19H2,1-3H3,(H,33,36)/t21-,22+,23-,26-,27-,28+,29-,30+,32-/m0/s1" 6KK InChIKey InChI 1.03 ZMOFGDZIKIFMEU-JTPLMOPKSA-N 6KK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56" 6KK SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCC[CH]56" 6KK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)c6ccc(cc6)OC" 6KK SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O)OC4COC5C4CCO5)O)S(=O)(=O)c6ccc(cc6)OC" # 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 6KK "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate" 6KK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(1-adamantyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6KK "Create component" 2016-04-22 RCSB 6KK "Initial release" 2016-09-21 RCSB #