data_G04
# 
_chem_comp.id                                    G04 
_chem_comp.name                                  "(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H40 N2 O9 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-18 
_chem_comp.pdbx_modified_date                    2011-12-16 
_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                        592.701 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G04 
_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        3QAA 
_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 
G04 C2   C2   C 0 1 Y N N 20.942 27.615 14.779 7.226  0.509  -1.789 C2   G04 1  
G04 C3   C3   C 0 1 Y N N 19.594 27.562 14.444 7.376  -0.400 -0.752 C3   G04 2  
G04 C4   C4   C 0 1 Y N N 18.832 26.428 14.708 6.282  -1.108 -0.292 C4   G04 3  
G04 C5   C5   C 0 1 Y N N 19.372 25.381 15.448 5.039  -0.912 -0.864 C5   G04 4  
G04 C6   C6   C 0 1 Y N N 20.716 25.451 15.757 4.887  -0.006 -1.898 C6   G04 5  
G04 C7   C7   C 0 1 Y N N 21.525 26.536 15.443 5.977  0.705  -2.362 C7   G04 6  
G04 S8   S8   S 0 1 N N N 18.405 23.975 15.877 3.647  -1.817 -0.276 S8   G04 7  
G04 O9   O9   O 0 1 N N N 17.354 23.831 14.832 2.706  -1.843 -1.341 O9   G04 8  
G04 O10  O10  O 0 1 N N N 19.304 22.781 15.968 4.162  -2.993 0.334  O10  G04 9  
G04 N11  N11  N 0 1 N N N 17.662 24.199 17.323 2.957  -0.924 0.935  N11  G04 10 
G04 C12  C12  C 0 1 N N N 18.544 24.578 18.409 3.391  -1.112 2.322  C12  G04 11 
G04 C13  C13  C 0 1 N N N 18.342 23.783 19.702 4.496  -0.107 2.652  C13  G04 12 
G04 C14  C14  C 0 1 N N N 18.166 22.287 19.484 3.939  1.315  2.548  C14  G04 13 
G04 C15  C15  C 0 1 N N N 19.543 24.031 20.629 5.002  -0.354 4.074  C15  G04 14 
G04 C16  C16  C 0 1 N N N 16.396 24.927 17.345 1.914  0.055  0.621  C16  G04 15 
G04 C17  C17  C 0 1 N N R 15.264 24.046 17.872 0.539  -0.595 0.787  C17  G04 16 
G04 O18  O18  O 0 1 N N N 14.104 24.793 18.251 0.336  -0.937 2.160  O18  G04 17 
G04 C19  C19  C 0 1 N N S 14.874 22.929 16.903 -0.547 0.386  0.340  C19  G04 18 
G04 N20  N20  N 0 1 N N N 13.944 22.023 17.585 -1.853 -0.276 0.385  N20  G04 19 
G04 C21  C21  C 0 1 N N N 14.204 20.751 17.919 -2.857 0.160  -0.400 C21  G04 20 
G04 O22  O22  O 0 1 N N N 15.300 20.222 17.681 -2.680 1.102  -1.146 O22  G04 21 
G04 O23  O23  O 0 1 N N N 13.176 20.092 18.526 -4.058 -0.449 -0.358 O23  G04 22 
G04 C24  C24  C 0 1 N N R 13.381 18.710 18.820 -5.093 0.075  -1.232 C24  G04 23 
G04 C25  C25  C 0 1 N N N 12.923 18.477 20.263 -5.078 -0.663 -2.588 C25  G04 24 
G04 O26  O26  O 0 1 N N N 11.492 18.480 20.191 -6.468 -0.775 -2.962 O26  G04 25 
G04 C27  C27  C 0 1 N N R 11.077 18.047 18.907 -7.171 -1.100 -1.744 C27  G04 26 
G04 O28  O28  O 0 1 N N N 10.263 19.037 18.270 -6.864 -2.463 -1.386 O28  G04 27 
G04 C29  C29  C 0 1 N N N 10.858 19.453 17.053 -6.969 -2.520 0.052  C29  G04 28 
G04 C30  C30  C 0 1 N N R 11.925 18.417 16.710 -6.332 -1.203 0.547  C30  G04 29 
G04 C31  C31  C 0 1 N N S 12.336 17.859 18.081 -6.491 -0.226 -0.652 C31  G04 30 
G04 C32  C32  C 0 1 N N N 14.179 23.469 15.638 -0.556 1.597  1.274  C32  G04 31 
G04 C33  C33  C 0 1 Y N N 12.440 21.908 14.626 -2.857 2.579  1.179  C33  G04 32 
G04 C34  C34  C 0 1 Y N N 12.056 20.815 13.853 -3.757 3.519  0.715  C34  G04 33 
G04 C35  C35  C 0 1 Y N N 12.992 20.110 13.090 -3.340 4.499  -0.166 C35  G04 34 
G04 C36  C36  C 0 1 Y N N 14.325 20.532 13.161 -2.022 4.540  -0.582 C36  G04 35 
G04 C37  C37  C 0 1 Y N N 14.717 21.607 13.963 -1.122 3.599  -0.117 C37  G04 36 
G04 C38  C38  C 0 1 Y N N 13.772 22.304 14.716 -1.539 2.619  0.763  C38  G04 37 
G04 O39  O39  O 0 1 N N N 21.705 28.733 14.545 8.299  1.211  -2.239 O39  G04 38 
G04 C40  C40  C 0 1 N N N 23.072 28.373 14.796 9.553  0.959  -1.602 C40  G04 39 
G04 O41  O41  O 0 1 N N N 11.299 17.294 16.048 -7.037 -0.702 1.684  O41  G04 40 
G04 C42  C42  C 0 1 N N N 11.318 17.463 14.635 -6.514 -1.150 2.936  C42  G04 41 
G04 H3   H3   H 0 1 N N N 19.130 28.415 13.971 8.347  -0.554 -0.304 H3   G04 42 
G04 H4   H4   H 0 1 N N N 17.820 26.361 14.338 6.399  -1.816 0.516  H4   G04 43 
G04 H6   H6   H 0 1 N N N 21.164 24.614 16.272 3.915  0.145  -2.344 H6   G04 44 
G04 H7   H7   H 0 1 N N N 22.573 26.544 15.705 5.858  1.412  -3.169 H7   G04 45 
G04 H12  H12  H 0 1 N N N 19.579 24.416 18.073 2.546  -0.956 2.992  H12  G04 46 
G04 H12A H12A H 0 0 N N N 18.362 25.639 18.635 3.772  -2.126 2.449  H12A G04 47 
G04 H13  H13  H 0 1 N N N 17.404 24.139 20.154 5.319  -0.227 1.947  H13  G04 48 
G04 H14  H14  H 0 1 N N N 18.027 21.788 20.455 4.685  2.024  2.906  H14  G04 49 
G04 H14A H14A H 0 0 N N N 17.284 22.110 18.851 3.698  1.535  1.508  H14A G04 50 
G04 H14B H14B H 0 0 N N N 19.060 21.881 18.988 3.038  1.397  3.156  H14B G04 51 
G04 H15  H15  H 0 1 N N N 19.409 23.465 21.562 5.399  -1.366 4.148  H15  G04 52 
G04 H15A H15A H 0 0 N N N 20.466 23.702 20.129 5.789  0.363  4.309  H15A G04 53 
G04 H15B H15B H 0 0 N N N 19.613 25.104 20.859 4.179  -0.233 4.779  H15B G04 54 
G04 H16  H16  H 0 1 N N N 16.500 25.804 18.000 1.997  0.905  1.297  H16  G04 55 
G04 H16A H16A H 0 0 N N N 16.151 25.248 16.322 2.033  0.395  -0.408 H16A G04 56 
G04 H17  H17  H 0 1 N N N 15.677 23.578 18.778 0.487  -1.497 0.177  H17  G04 57 
G04 HO18 HO18 H 0 0 N N N 13.435 24.199 18.570 0.368  -0.181 2.762  HO18 G04 58 
G04 H19  H19  H 0 1 N N N 15.796 22.415 16.594 -0.342 0.715  -0.679 H19  G04 59 
G04 HN20 HN20 H 0 0 N N N 13.042 22.384 17.820 -1.995 -1.028 0.981  HN20 G04 60 
G04 H24  H24  H 0 1 N N N 14.427 18.466 18.582 -4.961 1.146  -1.379 H24  G04 61 
G04 H25  H25  H 0 1 N N N 13.299 17.518 20.649 -4.532 -0.081 -3.331 H25  G04 62 
G04 H25A H25A H 0 0 N N N 13.289 19.273 20.929 -4.632 -1.651 -2.478 H25A G04 63 
G04 H27  H27  H 0 1 N N N 10.490 17.121 18.995 -8.243 -0.919 -1.820 H27  G04 64 
G04 H29  H29  H 0 1 N N N 10.103 19.505 16.255 -8.015 -2.572 0.354  H29  G04 65 
G04 H29A H29A H 0 0 N N N 11.313 20.448 17.169 -6.419 -3.378 0.440  H29A G04 66 
G04 H30  H30  H 0 1 N N N 12.730 18.846 16.096 -5.279 -1.354 0.786  H30  G04 67 
G04 H31  H31  H 0 1 N N N 12.743 16.845 17.952 -7.041 0.678  -0.391 H31  G04 68 
G04 H32  H32  H 0 1 N N N 13.280 24.031 15.931 -0.848 1.281  2.276  H32  G04 69 
G04 H32A H32A H 0 0 N N N 14.872 24.132 15.099 0.441  2.037  1.309  H32A G04 70 
G04 H33  H33  H 0 1 N N N 11.687 22.461 15.168 -3.182 1.815  1.871  H33  G04 71 
G04 H34  H34  H 0 1 N N N 11.021 20.508 13.843 -4.786 3.488  1.040  H34  G04 72 
G04 H35  H35  H 0 1 N N N 12.699 19.275 12.472 -4.043 5.234  -0.529 H35  G04 73 
G04 H36  H36  H 0 1 N N N 15.072 20.012 12.579 -1.696 5.305  -1.270 H36  G04 74 
G04 H37  H37  H 0 1 N N N 15.756 21.899 14.000 -0.092 3.631  -0.442 H37  G04 75 
G04 H40  H40  H 0 1 N N N 23.720 29.244 14.619 9.475  1.192  -0.541 H40  G04 76 
G04 H40A H40A H 0 0 N N N 23.178 28.043 15.840 9.818  -0.091 -1.725 H40A G04 77 
G04 H40B H40B H 0 0 N N N 23.366 27.555 14.121 10.323 1.583  -2.056 H40B G04 78 
G04 H42  H42  H 0 1 N N N 10.837 16.598 14.155 -6.562 -2.238 2.981  H42  G04 79 
G04 H42A H42A H 0 0 N N N 10.772 18.380 14.368 -5.478 -0.828 3.033  H42A G04 80 
G04 H42B H42B H 0 0 N N N 12.359 17.542 14.289 -7.104 -0.727 3.749  H42B G04 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 
G04 C3  C2   DOUB Y N 1  
G04 O39 C2   SING N N 2  
G04 C2  C7   SING Y N 3  
G04 C3  C4   SING Y N 4  
G04 C3  H3   SING N N 5  
G04 C4  C5   DOUB Y N 6  
G04 C4  H4   SING N N 7  
G04 C5  C6   SING Y N 8  
G04 C5  S8   SING N N 9  
G04 C7  C6   DOUB Y N 10 
G04 C6  H6   SING N N 11 
G04 C7  H7   SING N N 12 
G04 O9  S8   DOUB N N 13 
G04 S8  O10  DOUB N N 14 
G04 S8  N11  SING N N 15 
G04 N11 C16  SING N N 16 
G04 N11 C12  SING N N 17 
G04 C12 C13  SING N N 18 
G04 C12 H12  SING N N 19 
G04 C12 H12A SING N N 20 
G04 C14 C13  SING N N 21 
G04 C13 C15  SING N N 22 
G04 C13 H13  SING N N 23 
G04 C14 H14  SING N N 24 
G04 C14 H14A SING N N 25 
G04 C14 H14B SING N N 26 
G04 C15 H15  SING N N 27 
G04 C15 H15A SING N N 28 
G04 C15 H15B SING N N 29 
G04 C16 C17  SING N N 30 
G04 C16 H16  SING N N 31 
G04 C16 H16A SING N N 32 
G04 C19 C17  SING N N 33 
G04 C17 O18  SING N N 34 
G04 C17 H17  SING N N 35 
G04 O18 HO18 SING N N 36 
G04 C32 C19  SING N N 37 
G04 C19 N20  SING N N 38 
G04 C19 H19  SING N N 39 
G04 N20 C21  SING N N 40 
G04 N20 HN20 SING N N 41 
G04 O22 C21  DOUB N N 42 
G04 C21 O23  SING N N 43 
G04 O23 C24  SING N N 44 
G04 C31 C24  SING N N 45 
G04 C24 C25  SING N N 46 
G04 C24 H24  SING N N 47 
G04 O26 C25  SING N N 48 
G04 C25 H25  SING N N 49 
G04 C25 H25A SING N N 50 
G04 C27 O26  SING N N 51 
G04 C31 C27  SING N N 52 
G04 O28 C27  SING N N 53 
G04 C27 H27  SING N N 54 
G04 C29 O28  SING N N 55 
G04 C30 C29  SING N N 56 
G04 C29 H29  SING N N 57 
G04 C29 H29A SING N N 58 
G04 O41 C30  SING N N 59 
G04 C30 C31  SING N N 60 
G04 C30 H30  SING N N 61 
G04 C31 H31  SING N N 62 
G04 C38 C32  SING N N 63 
G04 C32 H32  SING N N 64 
G04 C32 H32A SING N N 65 
G04 C34 C33  DOUB Y N 66 
G04 C33 C38  SING Y N 67 
G04 C33 H33  SING N N 68 
G04 C35 C34  SING Y N 69 
G04 C34 H34  SING N N 70 
G04 C35 C36  DOUB Y N 71 
G04 C35 H35  SING N N 72 
G04 C36 C37  SING Y N 73 
G04 C36 H36  SING N N 74 
G04 C37 C38  DOUB Y N 75 
G04 C37 H37  SING N N 76 
G04 O39 C40  SING N N 77 
G04 C40 H40  SING N N 78 
G04 C40 H40A SING N N 79 
G04 C40 H40B SING N N 80 
G04 C42 O41  SING N N 81 
G04 C42 H42  SING N N 82 
G04 C42 H42A SING N N 83 
G04 C42 H42B 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 
G04 SMILES           ACDLabs              12.01 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCC(OC)C23)Cc4ccccc4" 
G04 SMILES_CANONICAL CACTVS               3.370 "CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12" 
G04 SMILES           CACTVS               3.370 "CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12" 
G04 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC" 
G04 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC" 
G04 InChI            InChI                1.03  
"InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1" 
G04 InChIKey         InChI                1.03  YOBNNQXGIZIFRK-ZXOGEQNHSA-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 
G04 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate"                    
G04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(3R,3aS,4R,6aR)-4-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-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 
G04 "Create component"     2011-01-18 RCSB 
G04 "Modify aromatic_flag" 2011-06-04 RCSB 
G04 "Modify descriptor"    2011-06-04 RCSB 
# 
