data_G55
# 
_chem_comp.id                                    G55 
_chem_comp.name                                  "(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H38 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                     2008-07-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        550.664 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G55 
_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        3DJK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
G55 C2   C2   C 0 1 Y N N 20.869 27.890 15.059 3.246  -4.036 0.134  C2   G55 1  
G55 O39  O39  O 0 1 N N N 21.493 29.041 14.763 2.981  -5.301 0.553  O39  G55 2  
G55 C40  C40  C 0 1 N N N 22.877 29.103 15.088 3.926  -5.902 1.440  C40  G55 3  
G55 C3   C3   C 0 1 Y N N 21.461 26.726 15.541 2.371  -3.392 -0.729 C3   G55 4  
G55 C4   C4   C 0 1 Y N N 20.736 25.597 15.811 2.642  -2.105 -1.153 C4   G55 5  
G55 C5   C5   C 0 1 Y N N 19.346 25.628 15.539 3.785  -1.460 -0.719 C5   G55 6  
G55 C6   C6   C 0 1 Y N N 18.755 26.706 14.939 4.659  -2.100 0.141  C6   G55 7  
G55 C7   C7   C 0 1 Y N N 19.515 27.814 14.660 4.390  -3.384 0.572  C7   G55 8  
G55 S8   S8   S 0 1 N N N 18.381 24.222 16.038 4.129  0.181  -1.262 S8   G55 9  
G55 O9   O9   O 0 1 N N N 17.300 24.119 15.075 5.533  0.359  -1.137 O9   G55 10 
G55 O10  O10  O 0 1 N N N 19.246 23.113 16.229 3.429  0.353  -2.487 O10  G55 11 
G55 N11  N11  N 0 1 N N N 17.732 24.540 17.505 3.428  1.214  -0.174 N11  G55 12 
G55 C12  C12  C 0 1 N N N 18.661 24.819 18.572 4.186  1.674  0.992  C12  G55 13 
G55 C13  C13  C 0 1 N N N 18.361 24.124 19.932 4.865  3.006  0.666  C13  G55 14 
G55 C14  C14  C 0 1 N N N 18.470 22.622 19.776 3.800  4.079  0.435  C14  G55 15 
G55 C15  C15  C 0 1 N N N 19.419 24.675 20.882 5.762  3.421  1.834  C15  G55 16 
G55 C16  C16  C 0 1 N N N 16.437 25.196 17.583 2.050  1.668  -0.378 C16  G55 17 
G55 C17  C17  C 0 1 N N R 15.344 24.291 18.131 1.094  0.758  0.395  C17  G55 18 
G55 O18  O18  O 0 1 N N N 14.173 25.100 18.429 1.333  0.895  1.797  O18  G55 19 
G55 C19  C19  C 0 1 N N S 14.928 23.125 17.193 -0.351 1.154  0.083  C19  G55 20 
G55 N20  N20  N 0 1 N N N 14.055 22.193 17.921 -1.266 0.209  0.727  N20  G55 21 
G55 C21  C21  C 0 1 N N N 14.440 21.011 18.364 -2.504 0.022  0.227  C21  G55 22 
G55 O22  O22  O 0 1 N N N 15.533 20.583 18.269 -2.860 0.638  -0.758 O22  G55 23 
G55 O23  O23  O 0 1 N N N 13.451 20.339 19.002 -3.345 -0.846 0.819  O23  G55 24 
G55 C24  C24  C 0 1 N N R 13.767 18.994 19.378 -4.662 -0.997 0.226  C24  G55 25 
G55 C25  C25  C 0 1 N N N 12.794 18.591 20.460 -4.617 -2.063 -0.780 C25  G55 26 
G55 O26  O26  O 0 1 N N N 11.440 18.657 20.087 -5.903 -2.268 -1.400 O26  G55 27 
G55 C27  C27  C 0 1 N N N 10.848 17.560 19.450 -6.765 -3.044 -0.618 C27  G55 28 
G55 O28  O28  O 0 1 N N N 11.659 16.919 18.512 -7.656 -2.249 0.194  O28  G55 29 
G55 C29  C29  C 0 1 N N N 12.261 17.857 17.612 -7.067 -1.077 0.804  C29  G55 30 
G55 C30  C30  C 0 1 N N N 13.657 18.148 18.120 -5.683 -1.316 1.338  C30  G55 31 
G55 C32  C32  C 0 1 N N N 14.156 23.560 15.957 -0.618 2.564  0.612  C32  G55 32 
G55 C33  C33  C 0 1 Y N N 12.617 21.786 15.045 -3.082 2.740  1.018  C33  G55 33 
G55 C34  C34  C 0 1 Y N N 12.411 20.617 14.352 -4.349 3.141  0.638  C34  G55 34 
G55 C35  C35  C 0 1 Y N N 13.404 20.047 13.556 -4.534 3.806  -0.560 C35  G55 35 
G55 C36  C36  C 0 1 Y N N 14.632 20.698 13.469 -3.451 4.069  -1.378 C36  G55 36 
G55 C37  C37  C 0 1 Y N N 14.866 21.862 14.227 -2.184 3.667  -0.999 C37  G55 37 
G55 C38  C38  C 0 1 Y N N 13.869 22.400 15.045 -2.000 3.003  0.199  C38  G55 38 
G55 H40  H40  H 0 1 N N N 23.471 29.119 14.162 4.005  -5.304 2.347  H40  G55 39 
G55 H40A H40A H 0 0 N N N 23.077 30.016 15.668 3.595  -6.909 1.696  H40A G55 40 
G55 H40B H40B H 0 0 N N N 23.153 28.221 15.685 4.900  -5.953 0.953  H40B G55 41 
G55 H3   H3   H 0 1 N N N 22.528 26.713 15.707 1.478  -3.896 -1.068 H3   G55 42 
G55 H4   H4   H 0 1 N N N 21.207 24.714 16.217 1.961  -1.604 -1.824 H4   G55 43 
G55 H6   H6   H 0 1 N N N 17.705 26.685 14.688 5.551  -1.593 0.478  H6   G55 44 
G55 H7   H7   H 0 1 N N N 19.071 28.642 14.127 5.070  -3.882 1.247  H7   G55 45 
G55 H12  H12  H 0 1 N N N 19.654 24.480 18.241 3.509  1.809  1.836  H12  G55 46 
G55 H12A H12A H 0 0 N N N 18.586 25.900 18.762 4.943  0.933  1.249  H12A G55 47 
G55 H13  H13  H 0 1 N N N 17.345 24.319 20.307 5.470  2.894  -0.234 H13  G55 48 
G55 H14  H14  H 0 1 N N N 18.496 22.365 18.707 3.246  3.851  -0.476 H14  G55 49 
G55 H14A H14A H 0 0 N N N 19.392 22.269 20.261 3.114  4.098  1.281  H14A G55 50 
G55 H14B H14B H 0 0 N N N 17.600 22.141 20.247 4.280  5.052  0.334  H14B G55 51 
G55 H15  H15  H 0 1 N N N 20.367 24.808 20.339 6.521  2.656  1.999  H15  G55 52 
G55 H15A H15A H 0 0 N N N 19.085 25.645 21.279 6.246  4.369  1.602  H15A G55 53 
G55 H15B H15B H 0 0 N N N 19.568 23.970 21.713 5.157  3.533  2.734  H15B G55 54 
G55 H16  H16  H 0 1 N N N 16.530 26.067 18.248 1.948  2.692  -0.018 H16  G55 55 
G55 H16A H16A H 0 0 N N N 16.149 25.481 16.561 1.809  1.631  -1.440 H16A G55 56 
G55 H17  H17  H 0 1 N N N 15.764 23.817 19.030 1.258  -0.278 0.097  H17  G55 57 
G55 HO18 HO18 H 0 0 N N N 14.138 25.276 19.362 1.205  1.793  2.132  HO18 G55 58 
G55 H19  H19  H 0 1 N N N 15.874 22.668 16.868 -0.508 1.135  -0.995 H19  G55 59 
G55 HN20 HN20 H 0 0 N N N 13.110 22.472 18.091 -0.982 -0.283 1.513  HN20 G55 60 
G55 H24  H24  H 0 1 N N N 14.782 18.869 19.783 -4.944 -0.062 -0.258 H24  G55 61 
G55 H25  H25  H 0 1 N N N 13.015 17.550 20.739 -3.891 -1.797 -1.548 H25  G55 62 
G55 H25A H25A H 0 0 N N N 12.927 19.307 21.284 -4.302 -2.990 -0.300 H25A G55 63 
G55 H27  H27  H 0 1 N N N 10.586 16.824 20.225 -7.360 -3.678 -1.275 H27  G55 64 
G55 H27A H27A H 0 0 N N N 9.980  17.950 18.898 -6.169 -3.681 0.036  H27A G55 65 
G55 H29  H29  H 0 1 N N N 12.309 17.431 16.599 -7.023 -0.280 0.061  H29  G55 66 
G55 H29A H29A H 0 0 N N N 11.667 18.782 17.566 -7.707 -0.751 1.625  H29A G55 67 
G55 H30  H30  H 0 1 N N N 14.186 18.687 17.320 -5.582 -2.359 1.638  H30  G55 68 
G55 H30A H30A H 0 0 N N N 14.080 17.169 18.389 -5.504 -0.668 2.196  H30A G55 69 
G55 H32  H32  H 0 1 N N N 13.201 24.004 16.275 -0.548 2.564  1.700  H32  G55 70 
G55 H32A H32A H 0 0 N N N 14.770 24.288 15.406 0.120  3.253  0.201  H32A G55 71 
G55 H33  H33  H 0 1 N N N 11.802 22.233 15.595 -2.937 2.225  1.956  H33  G55 72 
G55 H34  H34  H 0 1 N N N 11.452 20.126 14.426 -5.195 2.936  1.278  H34  G55 73 
G55 H35  H35  H 0 1 N N N 13.226 19.126 13.021 -5.524 4.119  -0.857 H35  G55 74 
G55 H36  H36  H 0 1 N N N 15.404 20.311 12.821 -3.596 4.587  -2.315 H36  G55 75 
G55 H37  H37  H 0 1 N N N 15.830 22.346 14.175 -1.339 3.872  -1.639 H37  G55 76 
# 
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 
G55 C2  O39  SING N N 1  
G55 C2  C3   DOUB Y N 2  
G55 C2  C7   SING Y N 3  
G55 O39 C40  SING N N 4  
G55 C3  C4   SING N N 5  
G55 C4  C5   DOUB N N 6  
G55 C5  C6   SING N N 7  
G55 C5  S8   SING Y N 8  
G55 C6  C7   DOUB N N 9  
G55 S8  O9   DOUB Y N 10 
G55 S8  O10  DOUB N N 11 
G55 S8  N11  SING Y N 12 
G55 N11 C12  SING N N 13 
G55 N11 C16  SING Y N 14 
G55 C12 C13  SING N N 15 
G55 C13 C14  SING N N 16 
G55 C13 C15  SING N N 17 
G55 C16 C17  SING N N 18 
G55 C17 O18  SING N N 19 
G55 C17 C19  SING N N 20 
G55 C19 N20  SING N N 21 
G55 C19 C32  SING N N 22 
G55 N20 C21  SING N N 23 
G55 C21 O22  DOUB N N 24 
G55 C21 O23  SING N N 25 
G55 O23 C24  SING N N 26 
G55 C24 C25  SING N N 27 
G55 C24 C30  SING N N 28 
G55 C25 O26  SING N N 29 
G55 O26 C27  SING N N 30 
G55 C27 O28  SING N N 31 
G55 O28 C29  SING N N 32 
G55 C29 C30  SING N N 33 
G55 C32 C38  SING N N 34 
G55 C33 C34  DOUB N N 35 
G55 C33 C38  SING N N 36 
G55 C34 C35  SING N N 37 
G55 C35 C36  DOUB N N 38 
G55 C36 C37  SING N N 39 
G55 C37 C38  DOUB N N 40 
G55 C40 H40  SING N N 41 
G55 C40 H40A SING N N 42 
G55 C40 H40B SING N N 43 
G55 C3  H3   SING N N 44 
G55 C4  H4   SING N N 45 
G55 C6  H6   SING N N 46 
G55 C7  H7   SING N N 47 
G55 C12 H12  SING N N 48 
G55 C12 H12A SING N N 49 
G55 C13 H13  SING N N 50 
G55 C14 H14  SING N N 51 
G55 C14 H14A SING N N 52 
G55 C14 H14B SING N N 53 
G55 C15 H15  SING N N 54 
G55 C15 H15A SING N N 55 
G55 C15 H15B SING N N 56 
G55 C16 H16  SING N N 57 
G55 C16 H16A SING N N 58 
G55 C17 H17  SING N N 59 
G55 O18 HO18 SING N N 60 
G55 C19 H19  SING N N 61 
G55 N20 HN20 SING N N 62 
G55 C24 H24  SING N N 63 
G55 C25 H25  SING N N 64 
G55 C25 H25A SING N N 65 
G55 C27 H27  SING N N 66 
G55 C27 H27A SING N N 67 
G55 C29 H29  SING Y N 68 
G55 C29 H29A SING Y N 69 
G55 C30 H30  SING N N 70 
G55 C30 H30A SING Y N 71 
G55 C32 H32  SING N N 72 
G55 C32 H32A SING Y N 73 
G55 C33 H33  SING N N 74 
G55 C34 H34  SING Y N 75 
G55 C35 H35  SING N N 76 
G55 C36 H36  SING Y N 77 
G55 C37 H37  SING N N 78 
# 
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 
G55 SMILES           ACDLabs              10.04 O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COCOCC2)Cc3ccccc3 
G55 InChI            InChI                1.02b 
InChI=1/C27H38N2O8S/c1-20(2)16-29(38(32,33)24-11-9-22(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)37-23-13-14-35-19-36-18-23/h4-12,20,23,25-26,30H,13-19H2,1-3H3,(H,28,31)/t23-,25+,26-/m1/s1/f/h28H 
G55 InChIKey         InChI                1.02b LEJNWIFUYPPOMU-LHMPCYEDDC 
G55 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCOCOC3 
G55 SMILES           CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCOCOC3 
G55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)OC 
G55 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOCOC2)O)S(=O)(=O)c3ccc(cc3)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 
G55 "SYSTEMATIC NAME" ACDLabs              10.04 "(5R)-1,3-dioxepan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate"         
G55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5R)-1,3-dioxepan-5-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]carbamate" 
# 
