data_A61
# 
_chem_comp.id                                    A61 
_chem_comp.name                                  "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H39 N3 O7 S2" 
_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                        617.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A61 
_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        3O9I 
_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 
A61 C1   C1   C 0 1 Y N N 15.352 36.531 18.517 0.023  -5.460 0.156  C1   A61 1  
A61 N1   N1   N 0 1 Y N N 14.908 35.265 18.599 -1.025 -5.365 -0.573 N1   A61 2  
A61 S1   S1   S 0 1 Y N N 16.580 36.809 17.317 0.140  -4.162 1.257  S1   A61 3  
A61 C2   C2   C 0 1 Y N N 15.521 34.437 17.700 -1.836 -4.309 -0.372 C2   A61 4  
A61 C3   C3   C 0 1 Y N N 16.461 35.146 16.952 -1.360 -3.474 0.645  C3   A61 5  
A61 C4   C4   C 0 1 Y N N 17.193 34.442 15.975 -2.067 -2.326 0.999  C4   A61 6  
A61 C5   C5   C 0 1 Y N N 17.015 33.053 15.737 -3.238 -2.011 0.348  C5   A61 7  
A61 C6   C6   C 0 1 Y N N 16.043 32.386 16.488 -3.716 -2.836 -0.661 C6   A61 8  
A61 C7   C7   C 0 1 Y N N 15.318 33.086 17.447 -3.038 -3.961 -1.022 C7   A61 9  
A61 S8   S8   S 0 1 N N N 17.926 32.154 14.701 -4.131 -0.560 0.795  S8   A61 10 
A61 O9   O9   O 0 1 N N N 18.485 33.022 13.725 -5.478 -0.780 0.399  O9   A61 11 
A61 O10  O10  O 0 1 N N N 17.183 31.064 14.198 -3.754 -0.252 2.130  O10  A61 12 
A61 N11  N11  N 0 1 N N N 19.170 31.554 15.569 -3.562 0.677  -0.148 N11  A61 13 
A61 C12  C12  C 0 1 N N N 19.927 32.565 16.345 -4.283 1.063  -1.363 C12  A61 14 
A61 C13  C13  C 0 1 N N N 21.444 32.375 16.281 -5.207 2.242  -1.055 C13  A61 15 
A61 C14  C14  C 0 1 N N N 22.033 32.462 14.869 -6.288 1.799  -0.067 C14  A61 16 
A61 C15  C15  C 0 1 N N N 22.094 33.374 17.259 -4.392 3.382  -0.442 C15  A61 17 
A61 C16  C16  C 0 1 N N N 18.922 30.275 16.258 -2.337 1.385  0.233  C16  A61 18 
A61 C17  C17  C 0 1 N N R 19.865 29.200 15.701 -1.138 0.740  -0.464 C17  A61 19 
A61 C18  C18  C 0 1 N N N 21.979 34.833 16.860 -3.404 3.918  -1.480 C18  A61 20 
A61 O18  O18  O 0 1 N N N 19.831 28.067 16.591 -1.255 0.921  -1.877 O18  A61 21 
A61 C19  C19  C 0 1 N N S 19.508 28.747 14.277 0.153  1.398  0.029  C19  A61 22 
A61 C20  C20  C 0 1 N N N 23.481 32.015 14.806 -7.227 0.803  -0.750 C20  A61 23 
A61 N20  N20  N 0 1 N N N 20.595 27.928 13.777 1.306  0.703  -0.548 N20  A61 24 
A61 C21  C21  C 0 1 N N N 21.473 28.299 12.869 2.497  0.736  0.083  C21  A61 25 
A61 O22  O22  O 0 1 N N N 21.605 29.365 12.313 2.614  1.343  1.129  O22  A61 26 
A61 O23  O23  O 0 1 N N N 22.382 27.242 12.584 3.557  0.097  -0.447 O23  A61 27 
A61 C24  C24  C 0 1 N N R 23.249 27.410 11.469 4.808  0.176  0.286  C24  A61 28 
A61 C25  C25  C 0 1 N N N 24.572 26.819 11.932 4.933  -1.007 1.262  C25  A61 29 
A61 O26  O26  O 0 1 N N N 24.384 25.416 11.823 6.047  -1.803 0.832  O26  A61 30 
A61 C27  C27  C 0 1 N N R 23.493 25.126 10.759 6.949  -0.947 0.105  C27  A61 31 
A61 O28  O28  O 0 1 N N N 22.500 24.214 11.187 7.608  -1.723 -0.905 O28  A61 32 
A61 C29  C29  C 0 1 N N N 21.210 24.823 11.228 6.835  -1.733 -2.110 C29  A61 33 
A61 C30  C30  C 0 1 N N N 21.330 26.086 10.388 5.578  -0.873 -1.866 C30  A61 34 
A61 C31  C31  C 0 1 N N S 22.811 26.432 10.400 6.005  0.020  -0.675 C31  A61 35 
A61 C32  C32  C 0 1 N N N 18.208 27.941 14.170 0.174  2.866  -0.403 C32  A61 36 
A61 C33  C33  C 0 1 Y N N 18.039 26.196 12.364 2.576  3.562  -0.514 C33  A61 37 
A61 C34  C34  C 0 1 Y N N 17.836 25.816 11.038 3.686  4.184  0.027  C34  A61 38 
A61 C35  C35  C 0 1 Y N N 17.494 26.775 10.095 3.604  4.789  1.267  C35  A61 39 
A61 C36  C36  C 0 1 Y N N 17.378 28.110 10.460 2.411  4.773  1.966  C36  A61 40 
A61 C37  C37  C 0 1 Y N N 17.597 28.498 11.773 1.302  4.150  1.426  C37  A61 41 
A61 C38  C38  C 0 1 Y N N 17.951 27.541 12.728 1.384  3.545  0.186  C38  A61 42 
A61 H1   H1   H 0 1 N N N 14.973 37.319 19.151 0.740  -6.264 0.085  H1   A61 43 
A61 H4   H4   H 0 1 N N N 17.919 34.980 15.383 -1.696 -1.684 1.784  H4   A61 44 
A61 H6   H6   H 0 1 N N N 15.856 31.335 16.325 -4.635 -2.582 -1.167 H6   A61 45 
A61 H7   H7   H 0 1 N N N 14.568 32.558 18.017 -3.424 -4.590 -1.809 H7   A61 46 
A61 H12  H12  H 0 1 N N N 19.689 33.558 15.937 -3.568 1.353  -2.133 H12  A61 47 
A61 H12A H12A H 0 0 N N N 19.617 32.491 17.398 -4.876 0.219  -1.717 H12A A61 48 
A61 H13  H13  H 0 1 N N N 21.675 31.344 16.586 -5.677 2.586  -1.976 H13  A61 49 
A61 H14  H14  H 0 1 N N N 21.441 31.814 14.206 -5.819 1.324  0.795  H14  A61 50 
A61 H14A H14A H 0 0 N N N 21.979 33.509 14.535 -6.857 2.668  0.263  H14A A61 51 
A61 H15  H15  H 0 1 N N N 21.599 33.255 18.234 -5.063 4.183  -0.132 H15  A61 52 
A61 H15A H15A H 0 0 N N N 23.165 33.129 17.323 -3.844 3.012  0.425  H15A A61 53 
A61 H16  H16  H 0 1 N N N 19.104 30.399 17.336 -2.414 2.430  -0.067 H16  A61 54 
A61 H16A H16A H 0 0 N N N 17.879 29.967 16.094 -2.204 1.325  1.314  H16A A61 55 
A61 H17  H17  H 0 1 N N N 20.871 29.640 15.639 -1.113 -0.325 -0.235 H17  A61 56 
A61 H18  H18  H 0 1 N N N 22.471 35.461 17.618 -3.952 4.289  -2.346 H18  A61 57 
A61 H18A H18A H 0 0 N N N 22.466 34.986 15.885 -2.823 4.731  -1.043 H18A A61 58 
A61 H18B H18B H 0 0 N N N 20.917 35.110 16.787 -2.732 3.117  -1.790 H18B A61 59 
A61 HO18 HO18 H 0 0 N N N 20.410 27.389 16.263 -1.282 1.847  -2.154 HO18 A61 60 
A61 H19  H19  H 0 1 N N N 19.354 29.663 13.687 0.199  1.338  1.116  H19  A61 61 
A61 H20  H20  H 0 1 N N N 23.847 32.100 13.772 -7.989 0.478  -0.042 H20  A61 62 
A61 H20A H20A H 0 0 N N N 24.090 32.653 15.464 -7.704 1.281  -1.605 H20A A61 63 
A61 H20B H20B H 0 0 N N N 23.556 30.969 15.137 -6.655 -0.061 -1.089 H20B A61 64 
A61 HN20 HN20 H 0 0 N N N 20.685 27.006 14.153 1.213  0.218  -1.383 HN20 A61 65 
A61 H24  H24  H 0 1 N N N 23.275 28.454 11.123 4.873  1.121  0.825  H24  A61 66 
A61 H25  H25  H 0 1 N N N 25.405 27.160 11.299 5.111  -0.637 2.272  H25  A61 67 
A61 H25A H25A H 0 0 N N N 24.799 27.112 12.968 4.021  -1.604 1.239  H25A A61 68 
A61 H27  H27  H 0 1 N N N 24.038 24.688 9.910  7.651  -0.428 0.758  H27  A61 69 
A61 H29  H29  H 0 1 N N N 20.446 24.149 10.813 7.419  -1.311 -2.928 H29  A61 70 
A61 H29A H29A H 0 0 N N N 20.925 25.067 12.262 6.543  -2.755 -2.352 H29A A61 71 
A61 H30  H30  H 0 1 N N N 20.976 25.911 9.362  5.348  -0.266 -2.742 H30  A61 72 
A61 H30A H30A H 0 0 N N N 20.732 26.903 10.818 4.727  -1.499 -1.594 H30A A61 73 
A61 H31  H31  H 0 1 N N N 23.054 26.891 9.430  6.468  0.965  -0.959 H31  A61 74 
A61 H32  H32  H 0 1 N N N 18.293 27.034 14.787 0.218  2.924  -1.490 H32  A61 75 
A61 H32A H32A H 0 0 N N N 17.370 28.557 14.529 -0.729 3.362  -0.048 H32A A61 76 
A61 H33  H33  H 0 1 N N N 18.265 25.449 13.111 2.639  3.093  -1.484 H33  A61 77 
A61 H34  H34  H 0 1 N N N 17.944 24.782 10.747 4.617  4.197  -0.520 H34  A61 78 
A61 H35  H35  H 0 1 N N N 17.317 26.481 9.071  4.471  5.275  1.689  H35  A61 79 
A61 H36  H36  H 0 1 N N N 17.116 28.849 9.718  2.347  5.245  2.935  H36  A61 80 
A61 H37  H37  H 0 1 N N N 17.494 29.535 12.056 0.370  4.137  1.973  H37  A61 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 
A61 C1  N1   DOUB Y N 1  
A61 C1  S1   SING Y N 2  
A61 N1  C2   SING Y N 3  
A61 S1  C3   SING Y N 4  
A61 C2  C3   DOUB Y N 5  
A61 C2  C7   SING Y N 6  
A61 C3  C4   SING Y N 7  
A61 C4  C5   DOUB Y N 8  
A61 C5  C6   SING Y N 9  
A61 C5  S8   SING N N 10 
A61 C6  C7   DOUB Y N 11 
A61 S8  O9   DOUB N N 12 
A61 S8  O10  DOUB N N 13 
A61 S8  N11  SING N N 14 
A61 N11 C12  SING N N 15 
A61 N11 C16  SING N N 16 
A61 C12 C13  SING N N 17 
A61 C13 C14  SING N N 18 
A61 C13 C15  SING N N 19 
A61 C14 C20  SING N N 20 
A61 C15 C18  SING N N 21 
A61 C16 C17  SING N N 22 
A61 C17 O18  SING N N 23 
A61 C17 C19  SING N N 24 
A61 C19 N20  SING N N 25 
A61 C19 C32  SING N N 26 
A61 N20 C21  SING N N 27 
A61 C21 O22  DOUB N N 28 
A61 C21 O23  SING N N 29 
A61 O23 C24  SING N N 30 
A61 C24 C25  SING N N 31 
A61 C24 C31  SING N N 32 
A61 C25 O26  SING N N 33 
A61 O26 C27  SING N N 34 
A61 C27 O28  SING N N 35 
A61 C27 C31  SING N N 36 
A61 O28 C29  SING N N 37 
A61 C29 C30  SING N N 38 
A61 C30 C31  SING N N 39 
A61 C32 C38  SING N N 40 
A61 C33 C34  DOUB Y N 41 
A61 C33 C38  SING Y N 42 
A61 C34 C35  SING Y N 43 
A61 C35 C36  DOUB Y N 44 
A61 C36 C37  SING Y N 45 
A61 C37 C38  DOUB Y N 46 
A61 C1  H1   SING N N 47 
A61 C4  H4   SING N N 48 
A61 C6  H6   SING N N 49 
A61 C7  H7   SING N N 50 
A61 C12 H12  SING N N 51 
A61 C12 H12A SING N N 52 
A61 C13 H13  SING N N 53 
A61 C14 H14  SING N N 54 
A61 C14 H14A SING N N 55 
A61 C15 H15  SING N N 56 
A61 C15 H15A SING N N 57 
A61 C16 H16  SING N N 58 
A61 C16 H16A SING N N 59 
A61 C17 H17  SING N N 60 
A61 C18 H18  SING N N 61 
A61 C18 H18A SING N N 62 
A61 C18 H18B SING N N 63 
A61 O18 HO18 SING N N 64 
A61 C19 H19  SING N N 65 
A61 C20 H20  SING N N 66 
A61 C20 H20A SING N N 67 
A61 C20 H20B SING N N 68 
A61 N20 HN20 SING N N 69 
A61 C24 H24  SING N N 70 
A61 C25 H25  SING N N 71 
A61 C25 H25A SING N N 72 
A61 C27 H27  SING N N 73 
A61 C29 H29  SING N N 74 
A61 C29 H29A SING N N 75 
A61 C30 H30  SING N N 76 
A61 C30 H30A SING N N 77 
A61 C31 H31  SING N N 78 
A61 C32 H32  SING N N 79 
A61 C32 H32A SING N N 80 
A61 C33 H33  SING N N 81 
A61 C34 H34  SING N N 82 
A61 C35 H35  SING N N 83 
A61 C36 H36  SING N N 84 
A61 C37 H37  SING N N 85 
# 
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 
A61 SMILES           ACDLabs              12.01 "O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc5ncsc5c4" 
A61 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)c4ccc5ncsc5c4" 
A61 SMILES           CACTVS               3.370 "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4" 
A61 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)c4ccc5c(c4)scn5" 
A61 SMILES           "OpenEye OEToolkits" 1.7.0 "CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5" 
A61 InChI            InChI                1.03  
"InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1" 
A61 InChIKey         InChI                1.03  RAFDIRILGICCDS-OPUPNEDUSA-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 
A61 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate"                  
A61 "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-[1,3-benzothiazol-6-ylsulfonyl(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 
A61 "Create component"     2010-08-04 RCSB 
A61 "Modify aromatic_flag" 2011-06-04 RCSB 
A61 "Modify descriptor"    2011-06-04 RCSB 
# 
