data_K2D # _chem_comp.id K2D _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 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 2010-08-04 _chem_comp.pdbx_modified_date 2011-08-05 _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 590.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K2D _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 3O9F _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 K2D C1 C1 C 0 1 N N N 15.149 36.922 18.882 -1.878 6.441 0.957 C1 K2D 1 K2D O1 O1 O 0 1 N N N 14.771 35.559 18.641 -1.295 5.555 -0.001 O1 K2D 2 K2D C2 C2 C 0 1 Y N N 15.497 34.834 17.724 -1.940 4.381 -0.229 C2 K2D 3 K2D C3 C3 C 0 1 Y N N 16.450 35.473 16.908 -1.429 3.475 -1.147 C3 K2D 4 K2D C4 C4 C 0 1 Y N N 17.184 34.702 15.998 -2.087 2.282 -1.378 C4 K2D 5 K2D C5 C5 C 0 1 Y N N 16.969 33.330 15.834 -3.254 1.992 -0.695 C5 K2D 6 K2D C6 C6 C 0 1 Y N N 16.010 32.713 16.649 -3.766 2.894 0.220 C6 K2D 7 K2D C7 C7 C 0 1 Y N N 15.276 33.462 17.579 -3.108 4.085 0.458 C7 K2D 8 K2D S8 S8 S 0 1 N N N 17.905 32.467 14.799 -4.091 0.470 -0.991 S8 K2D 9 K2D O9 O9 O 0 1 N N N 18.497 33.313 13.789 -5.447 0.679 -0.621 O9 K2D 10 K2D O10 O10 O 0 1 N N N 17.175 31.381 14.243 -3.697 0.041 -2.287 O10 K2D 11 K2D N11 N11 N 0 1 N N N 19.163 31.851 15.629 -3.481 -0.641 0.075 N11 K2D 12 K2D C12 C12 C 0 1 N N N 19.845 32.835 16.520 -4.194 -0.927 1.322 C12 K2D 13 K2D C13 C13 C 0 1 N N N 21.372 32.688 16.485 -5.071 -2.166 1.135 C13 K2D 14 K2D C14 C14 C 0 1 N N N 21.931 32.819 15.066 -6.162 -1.868 0.104 C14 K2D 15 K2D C15 C15 C 0 1 N N N 22.023 33.672 17.466 -4.210 -3.332 0.643 C15 K2D 16 K2D C16 C16 C 0 1 N N N 18.862 30.557 16.285 -2.228 -1.337 -0.229 C16 K2D 17 K2D C17 C17 C 0 1 N N R 19.824 29.501 15.726 -1.058 -0.579 0.400 C17 K2D 18 K2D C18 C18 C 0 1 N N N 21.888 35.120 17.073 -3.208 -3.720 1.733 C18 K2D 19 K2D O18 O18 O 0 1 N N N 19.824 28.336 16.568 -1.176 -0.618 1.824 O18 K2D 20 K2D C19 C19 C 0 1 N N S 19.501 29.091 14.298 0.259 -1.234 -0.020 C19 K2D 21 K2D C20 C20 C 0 1 N N N 23.330 32.253 14.934 -7.141 -0.844 0.680 C20 K2D 22 K2D N20 N20 N 0 1 N N N 20.607 28.291 13.838 1.383 -0.440 0.484 N20 K2D 23 K2D C21 C21 C 0 1 N N N 21.498 28.656 12.919 2.578 -0.493 -0.138 C21 K2D 24 K2D O22 O22 O 0 1 N N N 21.578 29.702 12.298 2.723 -1.199 -1.116 O22 K2D 25 K2D O23 O23 O 0 1 N N N 22.449 27.611 12.655 3.610 0.237 0.326 O23 K2D 26 K2D C24 C24 C 0 1 N N R 23.298 27.778 11.523 4.867 0.131 -0.393 C24 K2D 27 K2D C25 C25 C 0 1 N N N 24.630 27.231 11.996 4.953 1.212 -1.485 C25 K2D 28 K2D O26 O26 O 0 1 N N N 24.426 25.827 11.871 6.033 2.089 -1.137 O26 K2D 29 K2D C27 C27 C 0 1 N N R 23.531 25.549 10.788 6.962 1.347 -0.325 C27 K2D 30 K2D O28 O28 O 0 1 N N N 22.534 24.602 11.175 7.586 2.247 0.602 O28 K2D 31 K2D C29 C29 C 0 1 N N N 21.244 25.229 11.158 6.807 2.352 1.797 C29 K2D 32 K2D C30 C30 C 0 1 N N N 21.372 26.498 10.323 5.584 1.424 1.641 C30 K2D 33 K2D C31 C31 C 0 1 N N S 22.850 26.849 10.409 6.051 0.430 0.549 C31 K2D 34 K2D C32 C32 C 0 1 N N N 18.207 28.284 14.191 0.334 -2.648 0.559 C32 K2D 35 K2D C33 C33 C 0 1 Y N N 18.084 26.588 12.328 2.759 -3.237 0.746 C33 K2D 36 K2D C34 C34 C 0 1 Y N N 17.874 26.236 11.006 3.895 -3.869 0.274 C34 K2D 37 K2D C35 C35 C 0 1 Y N N 17.531 27.206 10.085 3.842 -4.601 -0.897 C35 K2D 38 K2D C36 C36 C 0 1 Y N N 17.409 28.535 10.479 2.655 -4.701 -1.597 C36 K2D 39 K2D C37 C37 C 0 1 Y N N 17.615 28.893 11.813 1.519 -4.069 -1.126 C37 K2D 40 K2D C38 C38 C 0 1 Y N N 17.962 27.915 12.740 1.571 -3.337 0.046 C38 K2D 41 K2D H1 H1 H 0 1 N N N 14.478 37.362 19.635 -1.265 7.338 1.044 H1 K2D 42 K2D H1A H1A H 0 1 N N N 16.185 36.955 19.251 -2.882 6.717 0.633 H1A K2D 43 K2D H1B H1B H 0 1 N N N 15.074 37.494 17.945 -1.933 5.943 1.926 H1B K2D 44 K2D H3 H3 H 0 1 N N N 16.612 36.538 16.982 -0.518 3.701 -1.681 H3 K2D 45 K2D H4 H4 H 0 1 N N N 17.944 35.185 15.401 -1.690 1.576 -2.092 H4 K2D 46 K2D H6 H6 H 0 1 N N N 15.835 31.651 16.560 -4.677 2.665 0.751 H6 K2D 47 K2D H7 H7 H 0 1 N N N 14.532 32.973 18.190 -3.505 4.787 1.176 H7 K2D 48 K2D H12 H12 H 0 1 N N N 19.583 33.850 16.186 -3.473 -1.109 2.119 H12 K2D 49 K2D H12A H12A H 0 0 N N N 19.501 32.671 17.552 -4.820 -0.075 1.587 H12A K2D 50 K2D H13 H13 H 0 1 N N N 21.627 31.669 16.813 -5.533 -2.432 2.086 H13 K2D 51 K2D H14 H14 H 0 1 N N N 21.268 32.271 14.380 -5.707 -1.467 -0.801 H14 K2D 52 K2D H14A H14A H 0 0 N N N 21.962 33.886 14.802 -6.697 -2.787 -0.135 H14A K2D 53 K2D H15 H15 H 0 1 N N N 21.540 33.541 18.446 -4.849 -4.185 0.416 H15 K2D 54 K2D H15A H15A H 0 0 N N N 23.096 33.435 17.520 -3.671 -3.031 -0.255 H15A K2D 55 K2D H16 H16 H 0 1 N N N 18.997 30.648 17.373 -2.267 -2.348 0.176 H16 K2D 56 K2D H16A H16A H 0 0 N N N 17.822 30.264 16.076 -2.092 -1.383 -1.310 H16A K2D 57 K2D H17 H17 H 0 1 N N N 20.821 29.966 15.713 -1.072 0.457 0.063 H17 K2D 58 K2D H18 H18 H 0 1 N N N 22.380 35.752 17.827 -3.747 -4.021 2.631 H18 K2D 59 K2D H18A H18A H 0 0 N N N 22.363 35.280 16.094 -2.595 -4.550 1.382 H18A K2D 60 K2D H18B H18B H 0 0 N N N 20.822 35.385 17.011 -2.569 -2.867 1.960 H18B K2D 61 K2D HO18 HO18 H 0 0 N N N 20.422 27.689 16.214 -1.170 -1.511 2.195 HO18 K2D 62 K2D H19 H19 H 0 1 N N N 19.352 29.994 13.688 0.309 -1.284 -1.108 H19 K2D 63 K2D H20 H20 H 0 1 N N N 23.679 32.374 13.898 -7.912 -0.622 -0.058 H20 K2D 64 K2D H20A H20A H 0 0 N N N 24.008 32.789 15.614 -7.606 -1.250 1.579 H20A K2D 65 K2D H20B H20B H 0 0 N N N 23.319 31.184 15.194 -6.604 0.071 0.931 H20B K2D 66 K2D HN20 HN20 H 0 0 N N N 20.715 27.383 14.244 1.266 0.124 1.264 HN20 K2D 67 K2D H24 H24 H 0 1 N N N 23.310 28.819 11.167 4.970 -0.861 -0.832 H24 K2D 68 K2D H25 H25 H 0 1 N N N 25.467 27.585 11.377 5.150 0.748 -2.452 H25 K2D 69 K2D H25A H25A H 0 0 N N N 24.856 27.527 13.031 4.019 1.773 -1.526 H25A K2D 70 K2D H27 H27 H 0 1 N N N 24.098 25.127 9.945 7.687 0.792 -0.920 H27 K2D 71 K2D H29 H29 H 0 1 N N N 20.498 24.554 10.713 7.402 2.038 2.655 H29 K2D 72 K2D H29A H29A H 0 0 N N N 20.928 25.477 12.182 6.475 3.381 1.933 H29A K2D 73 K2D H30 H30 H 0 1 N N N 21.062 26.325 9.282 5.373 0.902 2.574 H30 K2D 74 K2D H30A H30A H 0 0 N N N 20.745 27.307 10.726 4.712 1.986 1.305 H30A K2D 75 K2D H31 H31 H 0 1 N N N 23.084 27.340 9.453 6.548 -0.463 0.928 H31 K2D 76 K2D H32 H32 H 0 1 N N N 18.295 27.368 14.793 0.373 -2.593 1.647 H32 K2D 77 K2D H32A H32A H 0 0 N N N 17.366 28.887 14.563 -0.549 -3.212 0.256 H32A K2D 78 K2D H33 H33 H 0 1 N N N 18.345 25.827 13.048 2.799 -2.669 1.663 H33 K2D 79 K2D H34 H34 H 0 1 N N N 17.978 25.207 10.696 4.823 -3.790 0.821 H34 K2D 80 K2D H35 H35 H 0 1 N N N 17.357 26.932 9.055 4.730 -5.094 -1.266 H35 K2D 81 K2D H36 H36 H 0 1 N N N 17.154 29.291 9.751 2.614 -5.273 -2.513 H36 K2D 82 K2D H37 H37 H 0 1 N N N 17.506 29.922 12.123 0.591 -4.148 -1.673 H37 K2D 83 # 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 K2D C1 O1 SING N N 1 K2D O1 C2 SING N N 2 K2D C2 C3 DOUB Y N 3 K2D C2 C7 SING Y N 4 K2D C3 C4 SING Y N 5 K2D C4 C5 DOUB Y N 6 K2D C5 C6 SING Y N 7 K2D C5 S8 SING N N 8 K2D C6 C7 DOUB Y N 9 K2D S8 O9 DOUB N N 10 K2D S8 O10 DOUB N N 11 K2D S8 N11 SING N N 12 K2D N11 C12 SING N N 13 K2D N11 C16 SING N N 14 K2D C12 C13 SING N N 15 K2D C13 C14 SING N N 16 K2D C13 C15 SING N N 17 K2D C14 C20 SING N N 18 K2D C15 C18 SING N N 19 K2D C16 C17 SING N N 20 K2D C17 O18 SING N N 21 K2D C17 C19 SING N N 22 K2D C19 N20 SING N N 23 K2D C19 C32 SING N N 24 K2D N20 C21 SING N N 25 K2D C21 O22 DOUB N N 26 K2D C21 O23 SING N N 27 K2D O23 C24 SING N N 28 K2D C24 C25 SING N N 29 K2D C24 C31 SING N N 30 K2D C25 O26 SING N N 31 K2D O26 C27 SING N N 32 K2D C27 O28 SING N N 33 K2D C27 C31 SING N N 34 K2D O28 C29 SING N N 35 K2D C29 C30 SING N N 36 K2D C30 C31 SING N N 37 K2D C32 C38 SING N N 38 K2D C33 C34 DOUB Y N 39 K2D C33 C38 SING Y N 40 K2D C34 C35 SING Y N 41 K2D C35 C36 DOUB Y N 42 K2D C36 C37 SING Y N 43 K2D C37 C38 DOUB Y N 44 K2D C1 H1 SING N N 45 K2D C1 H1A SING N N 46 K2D C1 H1B SING N N 47 K2D C3 H3 SING N N 48 K2D C4 H4 SING N N 49 K2D C6 H6 SING N N 50 K2D C7 H7 SING N N 51 K2D C12 H12 SING N N 52 K2D C12 H12A SING N N 53 K2D C13 H13 SING N N 54 K2D C14 H14 SING N N 55 K2D C14 H14A SING N N 56 K2D C15 H15 SING N N 57 K2D C15 H15A SING N N 58 K2D C16 H16 SING N N 59 K2D C16 H16A SING N N 60 K2D C17 H17 SING N N 61 K2D C18 H18 SING N N 62 K2D C18 H18A SING N N 63 K2D C18 H18B SING N N 64 K2D O18 HO18 SING N N 65 K2D C19 H19 SING N N 66 K2D C20 H20 SING N N 67 K2D C20 H20A SING N N 68 K2D C20 H20B SING N N 69 K2D N20 HN20 SING N N 70 K2D C24 H24 SING N N 71 K2D C25 H25 SING N N 72 K2D C25 H25A SING N N 73 K2D C27 H27 SING N N 74 K2D C29 H29 SING N N 75 K2D C29 H29A SING N N 76 K2D C30 H30 SING N N 77 K2D C30 H30A SING N N 78 K2D C31 H31 SING N N 79 K2D C32 H32 SING N N 80 K2D C32 H32A SING N N 81 K2D C33 H33 SING N N 82 K2D C34 H34 SING N N 83 K2D C35 H35 SING N N 84 K2D C36 H36 SING N N 85 K2D C37 H37 SING N N 86 # 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 K2D SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(OC)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4" K2D SMILES_CANONICAL CACTVS 3.370 "CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4" K2D SMILES CACTVS 3.370 "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4" K2D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC" K2D SMILES "OpenEye OEToolkits" 1.7.0 "CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC" K2D InChI InChI 1.03 "InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1" K2D InChIKey InChI 1.03 NTULOPNXUZKLEA-WNJKUOTESA-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 K2D "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" K2D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[2-ethylbutyl-(4-methoxyphenyl)sulfonyl-amino]-3-hydroxy-1-phenyl-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 K2D "Create component" 2010-08-04 RCSB K2D "Modify aromatic_flag" 2011-06-04 RCSB K2D "Modify descriptor" 2011-06-04 RCSB #