data_A60 # _chem_comp.id A60 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H41 N3 O7 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 575.717 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A60 _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 3O9E _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 A60 N1 N1 N 0 1 N N N 14.122 34.996 18.177 -1.148 5.789 0.226 N1 A60 1 A60 C2 C2 C 0 1 Y N N 15.045 34.440 17.334 -1.850 4.612 -0.046 C2 A60 2 A60 C3 C3 C 0 1 Y N N 16.079 35.194 16.760 -1.369 3.720 -0.996 C3 A60 3 A60 C4 C4 C 0 1 Y N N 17.001 34.549 15.904 -2.065 2.557 -1.262 C4 A60 4 A60 C5 C5 C 0 1 Y N N 16.881 33.175 15.610 -3.238 2.280 -0.585 C5 A60 5 A60 C6 C6 C 0 1 Y N N 15.816 32.482 16.186 -3.719 3.167 0.362 C6 A60 6 A60 C7 C7 C 0 1 Y N N 14.912 33.097 17.046 -3.026 4.329 0.637 C7 A60 7 A60 S8 S8 S 0 1 N N N 17.922 32.351 14.664 -4.123 0.796 -0.928 S8 A60 8 A60 O9 O9 O 0 1 N N N 18.551 33.251 13.727 -5.471 1.034 -0.545 O9 A60 9 A60 O10 O10 O 0 1 N N N 17.232 31.241 14.066 -3.746 0.398 -2.239 O10 A60 10 A60 N11 N11 N 0 1 N N N 19.135 31.740 15.541 -3.545 -0.368 0.098 N11 A60 11 A60 C12 C12 C 0 1 N N N 19.837 32.750 16.372 -4.263 -0.674 1.338 C12 A60 12 A60 C13 C13 C 0 1 N N N 21.346 32.539 16.401 -5.178 -1.879 1.113 C13 A60 13 A60 C14 C14 C 0 1 N N N 21.963 32.650 15.004 -6.262 -1.513 0.097 C14 A60 14 A60 C15 C15 C 0 1 N N N 21.971 33.540 17.389 -4.355 -3.053 0.580 C15 A60 15 A60 C16 C16 C 0 1 N N N 18.890 30.456 16.229 -2.315 -1.092 -0.234 C16 A60 16 A60 C17 C17 C 0 1 N N R 19.847 29.385 15.684 -1.120 -0.392 0.417 C17 A60 17 A60 C18 C18 C 0 1 N N N 21.857 34.996 16.981 -3.363 -3.508 1.652 C18 A60 18 A60 O18 O18 O 0 1 N N N 19.809 28.211 16.540 -1.235 -0.475 1.839 O18 A60 19 A60 C19 C19 C 0 1 N N S 19.531 28.963 14.250 0.175 -1.073 -0.031 C19 A60 20 A60 C20 C20 C 0 1 N N N 23.417 32.232 14.896 -7.208 -0.478 0.711 C20 A60 21 A60 N20 N20 N 0 1 N N N 20.636 28.157 13.780 1.324 -0.331 0.495 N20 A60 22 A60 C21 C21 C 0 1 N N N 21.507 28.543 12.864 2.515 -0.400 -0.132 C21 A60 23 A60 O22 O22 O 0 1 N N N 21.578 29.587 12.253 2.636 -1.077 -1.134 O22 A60 24 A60 O23 O23 O 0 1 N N N 22.461 27.514 12.615 3.570 0.282 0.351 O23 A60 25 A60 C24 C24 C 0 1 N N R 23.294 27.660 11.471 4.822 0.162 -0.375 C24 A60 26 A60 C25 C25 C 0 1 N N N 24.608 27.059 11.926 4.938 1.275 -1.431 C25 A60 27 A60 O26 O26 O 0 1 N N N 24.406 25.650 11.798 6.046 2.107 -1.058 O26 A60 28 A60 C27 C27 C 0 1 N N R 23.523 25.388 10.712 6.954 1.310 -0.275 C27 A60 29 A60 O28 O28 O 0 1 N N N 22.543 24.465 11.144 7.608 2.159 0.679 O28 A60 30 A60 C29 C29 C 0 1 N N N 21.268 25.099 11.196 6.835 2.247 1.880 C29 A60 31 A60 C30 C30 C 0 1 N N N 21.366 26.348 10.317 5.584 1.363 1.698 C30 A60 32 A60 C31 C31 C 0 1 N N S 22.846 26.710 10.384 6.017 0.393 0.572 C31 A60 33 A60 C32 C32 C 0 1 N N N 18.230 28.173 14.101 0.207 -2.507 0.502 C32 A60 34 A60 C33 C33 C 0 1 Y N N 18.064 26.415 12.238 2.614 -3.176 0.659 C33 A60 35 A60 C34 C34 C 0 1 Y N N 17.872 26.087 10.902 3.728 -3.827 0.162 C34 A60 36 A60 C35 C35 C 0 1 Y N N 17.583 27.073 9.976 3.650 -4.517 -1.033 C35 A60 37 A60 C36 C36 C 0 1 Y N N 17.511 28.384 10.391 2.458 -4.558 -1.731 C36 A60 38 A60 C37 C37 C 0 1 Y N N 17.704 28.716 11.722 1.344 -3.907 -1.235 C37 A60 39 A60 C38 C38 C 0 1 Y N N 17.989 27.738 12.666 1.422 -3.216 -0.040 C38 A60 40 A60 HN1 HN1 H 0 1 N N N 13.475 34.293 18.474 -0.325 5.984 -0.248 HN1 A60 41 A60 HN1A HN1A H 0 0 N N N 14.588 35.379 18.975 -1.487 6.414 0.887 HN1A A60 42 A60 H3 H3 H 0 1 N N N 16.169 36.250 16.968 -0.453 3.935 -1.526 H3 A60 43 A60 H4 H4 H 0 1 N N N 17.810 35.117 15.469 -1.692 1.862 -2.001 H4 A60 44 A60 H6 H6 H 0 1 N N N 15.689 31.434 15.957 -4.636 2.948 0.889 H6 A60 45 A60 H7 H7 H 0 1 N N N 14.109 32.525 17.487 -3.400 5.019 1.379 H7 A60 46 A60 H12 H12 H 0 1 N N N 19.633 33.747 15.954 -3.545 -0.905 2.126 H12 A60 47 A60 H12A H12A H 0 0 N N N 19.456 32.679 17.401 -4.861 0.188 1.633 H12A A60 48 A60 H13 H13 H 0 1 N N N 21.561 31.516 16.745 -5.645 -2.161 2.057 H13 A60 49 A60 H14 H14 H 0 1 N N N 21.382 32.001 14.333 -5.797 -1.095 -0.796 H14 A60 50 A60 H14A H14A H 0 0 N N N 21.898 33.704 14.697 -6.826 -2.406 -0.170 H14A A60 51 A60 H15 H15 H 0 1 N N N 21.457 33.422 18.354 -5.021 -3.878 0.327 H15 A60 52 A60 H15A H15A H 0 0 N N N 23.041 33.300 17.476 -3.810 -2.739 -0.310 H15A A60 53 A60 H16 H16 H 0 1 N N N 19.060 30.582 17.309 -2.384 -2.114 0.138 H16 A60 54 A60 H16A H16A H 0 0 N N N 17.851 30.140 16.054 -2.183 -1.107 -1.316 H16A A60 55 A60 H17 H17 H 0 1 N N N 20.849 29.838 15.678 -1.103 0.655 0.114 H17 A60 56 A60 H18 H18 H 0 1 N N N 22.330 35.630 17.746 -3.908 -3.822 2.542 H18 A60 57 A60 H18A H18A H 0 0 N N N 22.363 35.147 16.016 -2.776 -4.345 1.272 H18A A60 58 A60 H18B H18B H 0 0 N N N 20.795 35.268 16.885 -2.697 -2.683 1.905 H18B A60 59 A60 HO18 HO18 H 0 0 N N N 20.402 27.551 16.200 -1.256 -1.380 2.179 HO18 A60 60 A60 H19 H19 H 0 1 N N N 19.393 29.879 13.657 0.220 -1.088 -1.120 H19 A60 61 A60 H20 H20 H 0 1 N N N 23.757 32.351 13.857 -6.642 0.411 0.990 H20 A60 62 A60 H20A H20A H 0 0 N N N 24.030 32.863 15.556 -7.973 -0.209 -0.017 H20A A60 63 A60 H20B H20B H 0 0 N N N 23.519 31.179 15.197 -7.682 -0.900 1.597 H20B A60 64 A60 HN20 HN20 H 0 0 N N N 20.749 27.245 14.175 1.227 0.210 1.295 HN20 A60 65 A60 H24 H24 H 0 1 N N N 23.307 28.701 11.115 4.893 -0.818 -0.848 H24 A60 66 A60 H25 H25 H 0 1 N N N 25.444 27.402 11.299 5.118 0.837 -2.413 H25 A60 67 A60 H25A H25A H 0 0 N N N 24.837 27.338 12.965 4.022 1.865 -1.449 H25A A60 68 A60 H27 H27 H 0 1 N N N 24.053 24.978 9.840 7.660 0.752 -0.890 H27 A60 69 A60 H29 H29 H 0 1 N N N 20.487 24.423 10.818 7.422 1.887 2.725 H29 A60 70 A60 H29A H29A H 0 0 N N N 21.018 25.376 12.231 6.535 3.281 2.052 H29A A60 71 A60 H30 H30 H 0 1 N N N 21.046 26.142 9.285 5.359 0.817 2.614 H30 A60 72 A60 H30A H30A H 0 0 N N N 20.733 27.162 10.699 4.729 1.963 1.384 H30A A60 73 A60 H31 H31 H 0 1 N N N 23.089 27.217 9.439 6.487 -0.527 0.919 H31 A60 74 A60 H32 H32 H 0 1 N N N 18.289 27.276 14.735 0.252 -2.490 1.590 H32 A60 75 A60 H32A H32A H 0 0 N N N 17.393 28.811 14.420 -0.693 -3.033 0.183 H32A A60 76 A60 H33 H33 H 0 1 N N N 18.274 25.634 12.954 2.674 -2.641 1.595 H33 A60 77 A60 H34 H34 H 0 1 N N N 17.949 25.057 10.585 4.660 -3.795 0.707 H34 A60 78 A60 H35 H35 H 0 1 N N N 17.416 26.818 8.940 4.521 -5.025 -1.421 H35 A60 79 A60 H36 H36 H 0 1 N N N 17.302 29.162 9.671 2.397 -5.096 -2.665 H36 A60 80 A60 H37 H37 H 0 1 N N N 17.632 29.749 12.030 0.412 -3.938 -1.780 H37 A60 81 # 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 A60 N1 C2 SING N N 1 A60 C2 C3 DOUB Y N 2 A60 C2 C7 SING Y N 3 A60 C3 C4 SING Y N 4 A60 C4 C5 DOUB Y N 5 A60 C5 C6 SING Y N 6 A60 C5 S8 SING N N 7 A60 C6 C7 DOUB Y N 8 A60 S8 O9 DOUB N N 9 A60 S8 O10 DOUB N N 10 A60 S8 N11 SING N N 11 A60 N11 C12 SING N N 12 A60 N11 C16 SING N N 13 A60 C12 C13 SING N N 14 A60 C13 C14 SING N N 15 A60 C13 C15 SING N N 16 A60 C14 C20 SING N N 17 A60 C15 C18 SING N N 18 A60 C16 C17 SING N N 19 A60 C17 O18 SING N N 20 A60 C17 C19 SING N N 21 A60 C19 N20 SING N N 22 A60 C19 C32 SING N N 23 A60 N20 C21 SING N N 24 A60 C21 O22 DOUB N N 25 A60 C21 O23 SING N N 26 A60 O23 C24 SING N N 27 A60 C24 C25 SING N N 28 A60 C24 C31 SING N N 29 A60 C25 O26 SING N N 30 A60 O26 C27 SING N N 31 A60 C27 O28 SING N N 32 A60 C27 C31 SING N N 33 A60 O28 C29 SING N N 34 A60 C29 C30 SING N N 35 A60 C30 C31 SING N N 36 A60 C32 C38 SING N N 37 A60 C33 C34 DOUB Y N 38 A60 C33 C38 SING Y N 39 A60 C34 C35 SING Y N 40 A60 C35 C36 DOUB Y N 41 A60 C36 C37 SING Y N 42 A60 C37 C38 DOUB Y N 43 A60 N1 HN1 SING N N 44 A60 N1 HN1A SING N N 45 A60 C3 H3 SING N N 46 A60 C4 H4 SING N N 47 A60 C6 H6 SING N N 48 A60 C7 H7 SING N N 49 A60 C12 H12 SING N N 50 A60 C12 H12A SING N N 51 A60 C13 H13 SING N N 52 A60 C14 H14 SING N N 53 A60 C14 H14A SING N N 54 A60 C15 H15 SING N N 55 A60 C15 H15A SING N N 56 A60 C16 H16 SING N N 57 A60 C16 H16A SING N N 58 A60 C17 H17 SING N N 59 A60 C18 H18 SING N N 60 A60 C18 H18A SING N N 61 A60 C18 H18B SING N N 62 A60 O18 HO18 SING N N 63 A60 C19 H19 SING N N 64 A60 C20 H20 SING N N 65 A60 C20 H20A SING N N 66 A60 C20 H20B SING N N 67 A60 N20 HN20 SING N N 68 A60 C24 H24 SING N N 69 A60 C25 H25 SING N N 70 A60 C25 H25A SING N N 71 A60 C27 H27 SING N N 72 A60 C29 H29 SING N N 73 A60 C29 H29A SING N N 74 A60 C30 H30 SING N N 75 A60 C30 H30A SING N N 76 A60 C31 H31 SING N N 77 A60 C32 H32 SING N N 78 A60 C32 H32A SING N N 79 A60 C33 H33 SING N N 80 A60 C34 H34 SING N N 81 A60 C35 H35 SING N N 82 A60 C36 H36 SING N N 83 A60 C37 H37 SING N N 84 # 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 A60 SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(N)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4" A60 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(N)cc4" A60 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(N)cc4" A60 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)N" A60 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N" A60 InChI InChI 1.03 "InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1" A60 InChIKey InChI 1.03 GEBDYIIQOXRGOM-AJIIGFCHSA-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 A60 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" A60 "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-[(4-aminophenyl)sulfonyl-(2-ethylbutyl)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 A60 "Create component" 2010-08-04 RCSB A60 "Modify aromatic_flag" 2011-06-04 RCSB A60 "Modify descriptor" 2011-06-04 RCSB #