data_G05 # _chem_comp.id G05 _chem_comp.name "(4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-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 "C29 H40 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 2008-07-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 576.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G05 _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 3DK1 _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 G05 C2 C2 C 0 1 Y N N 20.868 27.733 14.885 -3.607 -4.012 0.300 C2 G05 1 G05 O39 O39 O 0 1 N N N 21.458 28.959 14.713 -3.300 -5.323 0.115 O39 G05 2 G05 C40 C40 C 0 1 N N N 22.829 28.946 15.025 -4.107 -6.053 -0.812 C40 G05 3 G05 C3 C3 C 0 1 Y N N 21.434 26.614 15.484 -2.865 -3.244 1.186 C3 G05 4 G05 C4 C4 C 0 1 Y N N 20.641 25.519 15.731 -3.178 -1.911 1.372 C4 G05 5 G05 C5 C5 C 0 1 Y N N 19.283 25.531 15.425 -4.229 -1.343 0.678 C5 G05 6 G05 C6 C6 C 0 1 Y N N 18.709 26.650 14.853 -4.971 -2.107 -0.205 C6 G05 7 G05 C7 C7 C 0 1 Y N N 19.525 27.759 14.600 -4.658 -3.438 -0.399 C7 G05 8 G05 S8 S8 S 0 1 N N N 18.299 24.159 15.900 -4.626 0.357 0.918 S8 G05 9 G05 O9 O9 O 0 1 N N N 17.184 24.054 14.947 -5.992 0.505 0.553 O9 G05 10 G05 O10 O10 O 0 1 N N N 19.187 23.020 16.050 -4.122 0.709 2.199 O10 G05 11 G05 N11 N11 N 0 1 N N N 17.626 24.454 17.392 -3.750 1.226 -0.186 N11 G05 12 G05 C12 C12 C 0 1 N N N 18.571 24.734 18.462 -4.311 1.507 -1.509 C12 G05 13 G05 C13 C13 C 0 1 N N N 18.297 24.036 19.801 -4.977 2.884 -1.499 C13 G05 14 G05 C14 C14 C 0 1 N N N 18.346 22.513 19.659 -5.453 3.231 -2.911 C14 G05 15 G05 C15 C15 C 0 1 N N N 19.329 24.542 20.846 -6.174 2.865 -0.547 C15 G05 16 G05 C16 C16 C 0 1 N N N 16.334 25.144 17.441 -2.413 1.714 0.162 C16 G05 17 G05 C17 C17 C 0 1 N N R 15.232 24.227 17.979 -1.362 0.718 -0.334 C17 G05 18 G05 O18 O18 O 0 1 N N N 14.060 25.011 18.274 -1.388 0.669 -1.762 O18 G05 19 G05 C19 C19 C 0 1 N N S 14.866 23.085 17.034 0.024 1.163 0.136 C19 G05 20 G05 N20 N20 N 0 1 N N N 13.952 22.182 17.754 1.015 0.150 -0.235 N20 G05 21 G05 C21 C21 C 0 1 N N N 14.295 20.994 18.159 2.161 0.040 0.465 C21 G05 22 G05 O22 O22 O 0 1 N N N 15.402 20.442 18.002 2.374 0.782 1.404 O22 G05 23 G05 O23 O23 O 0 1 N N N 13.303 20.356 18.809 3.072 -0.892 0.124 O23 G05 24 G05 C24 C24 C 0 1 N N R 13.561 18.997 19.235 4.283 -0.952 0.922 C24 G05 25 G05 C25 C25 C 0 1 N N N 12.338 18.610 20.080 4.824 -2.394 0.950 C25 G05 26 G05 C26 C26 C 0 1 N N R 11.302 18.009 19.107 6.230 -2.348 0.303 C26 G05 27 G05 O27 O27 O 0 1 N N N 10.655 19.144 18.421 6.061 -2.620 -1.091 O27 G05 28 G05 C28 C28 C 0 1 N N N 9.933 18.706 17.258 7.177 -2.279 -1.913 C28 G05 29 G05 C29 C29 C 0 1 N N N 10.955 18.123 16.278 7.444 -0.776 -1.765 C29 G05 30 G05 O30 O30 O 0 1 N N N 11.518 16.951 16.881 7.700 -0.505 -0.386 O30 G05 31 G05 C31 C31 C 0 1 N N S 12.149 17.285 18.136 6.677 -0.888 0.512 C31 G05 32 G05 C41 C41 C 0 1 N N N 13.448 18.059 18.026 5.384 -0.081 0.279 C41 G05 33 G05 C32 C32 C 0 1 N N N 14.144 23.531 15.781 0.384 2.495 -0.526 C32 G05 34 G05 C33 C33 C 0 1 Y N N 12.508 21.835 14.817 2.883 2.636 -0.577 C33 G05 35 G05 C34 C34 C 0 1 Y N N 12.234 20.682 14.094 4.083 3.094 -0.067 C34 G05 36 G05 C35 C35 C 0 1 Y N N 13.223 20.052 13.350 4.095 3.910 1.048 C35 G05 37 G05 C36 C36 C 0 1 Y N N 14.500 20.609 13.378 2.905 4.269 1.654 C36 G05 38 G05 C37 C37 C 0 1 Y N N 14.782 21.764 14.124 1.704 3.810 1.145 C37 G05 39 G05 C38 C38 C 0 1 Y N N 13.785 22.382 14.856 1.693 2.994 0.029 C38 G05 40 G05 H40 H40 H 0 1 N N N 23.417 28.943 14.095 -3.757 -7.084 -0.865 H40 G05 41 G05 H40A H40A H 0 0 N N N 23.079 29.841 15.614 -5.145 -6.039 -0.479 H40A G05 42 G05 H40B H40B H 0 0 N N N 23.063 28.044 15.610 -4.035 -5.593 -1.797 H40B G05 43 G05 H3 H3 H 0 1 N N N 22.480 26.605 15.751 -2.043 -3.687 1.729 H3 G05 44 G05 H4 H4 H 0 1 N N N 21.079 24.635 16.170 -2.600 -1.313 2.061 H4 G05 45 G05 H6 H6 H 0 1 N N N 17.657 26.669 14.607 -5.792 -1.661 -0.747 H6 G05 46 G05 H7 H7 H 0 1 N N N 19.091 28.651 14.173 -5.235 -4.033 -1.092 H7 G05 47 G05 H12 H12 H 0 1 N N N 19.563 24.406 18.118 -3.514 1.494 -2.252 H12 G05 48 G05 H12A H12A H 0 0 N N N 18.487 25.812 18.663 -5.052 0.747 -1.758 H12A G05 49 G05 H13 H13 H 0 1 N N N 17.281 24.285 20.141 -4.258 3.632 -1.164 H13 G05 50 G05 H14 H14 H 0 1 N N N 18.358 22.244 18.593 -6.172 2.483 -3.246 H14 G05 51 G05 H14A H14A H 0 0 N N N 19.255 22.129 20.144 -5.927 4.213 -2.904 H14A G05 52 G05 H14B H14B H 0 0 N N N 17.460 22.072 20.139 -4.600 3.245 -3.589 H14B G05 53 G05 H15 H15 H 0 1 N N N 20.311 24.662 20.364 -6.893 2.117 -0.882 H15 G05 54 G05 H15A H15A H 0 0 N N N 18.998 25.511 21.249 -5.835 2.618 0.459 H15A G05 55 G05 H15B H15B H 0 0 N N N 19.409 23.812 21.665 -6.648 3.847 -0.540 H15B G05 56 G05 H16 H16 H 0 1 N N N 16.423 26.018 18.102 -2.246 2.682 -0.309 H16 G05 57 G05 H16A H16A H 0 0 N N N 16.064 25.449 16.419 -2.333 1.817 1.244 H16A G05 58 G05 H17 H17 H 0 1 N N N 15.629 23.757 18.891 -1.581 -0.271 0.067 H17 G05 59 G05 HO18 HO18 H 0 0 N N N 14.021 25.184 19.207 -1.201 1.517 -2.188 HO18 G05 60 G05 H19 H19 H 0 1 N N N 15.810 22.612 16.726 0.018 1.286 1.219 H19 G05 61 G05 HN20 HN20 H 0 0 N N N 13.022 22.498 17.941 0.845 -0.442 -0.984 HN20 G05 62 G05 H24 H24 H 0 1 N N N 14.540 18.926 19.732 4.079 -0.610 1.936 H24 G05 63 G05 H25 H25 H 0 1 N N N 12.618 17.872 20.846 4.898 -2.745 1.980 H25 G05 64 G05 H25A H25A H 0 0 N N N 11.927 19.485 20.604 4.169 -3.050 0.377 H25A G05 65 G05 H26 H26 H 0 1 N N N 10.536 17.373 19.574 6.910 -3.061 0.769 H26 G05 66 G05 H28 H28 H 0 1 N N N 9.194 17.940 17.536 8.055 -2.841 -1.592 H28 G05 67 G05 H28A H28A H 0 0 N N N 9.391 19.546 16.799 6.952 -2.512 -2.954 H28A G05 68 G05 H29 H29 H 0 1 N N N 10.462 17.860 15.331 8.311 -0.495 -2.363 H29 G05 69 G05 H29A H29A H 0 0 N N N 11.743 18.860 16.061 6.570 -0.213 -2.095 H29A G05 70 G05 H31 H31 H 0 1 N N N 12.351 16.271 18.511 7.017 -0.751 1.538 H31 G05 71 G05 H41 H41 H 0 1 N N N 13.453 18.647 17.097 5.199 0.046 -0.788 H41 G05 72 G05 H41A H41A H 0 0 N N N 14.300 17.363 18.009 5.444 0.888 0.775 H41A G05 73 G05 H32 H32 H 0 1 N N N 13.214 24.035 16.081 0.477 2.352 -1.602 H32 G05 74 G05 H32A H32A H 0 0 N N N 14.824 24.197 15.229 -0.399 3.225 -0.323 H32A G05 75 G05 H33 H33 H 0 1 N N N 11.710 22.318 15.362 2.874 2.002 -1.451 H33 G05 76 G05 H34 H34 H 0 1 N N N 11.236 20.269 14.110 5.013 2.813 -0.541 H34 G05 77 G05 H35 H35 H 0 1 N N N 13.011 19.165 12.772 5.033 4.267 1.447 H35 G05 78 G05 H36 H36 H 0 1 N N N 15.292 20.141 12.812 2.914 4.906 2.526 H36 G05 79 G05 H37 H37 H 0 1 N N N 15.782 22.172 14.126 0.775 4.090 1.618 H37 G05 80 # 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 G05 C2 O39 SING N N 1 G05 C2 C3 DOUB Y N 2 G05 C2 C7 SING Y N 3 G05 O39 C40 SING N N 4 G05 C3 C4 SING Y N 5 G05 C4 C5 DOUB Y N 6 G05 C5 C6 SING Y N 7 G05 C5 S8 SING N N 8 G05 C6 C7 DOUB Y N 9 G05 S8 O9 DOUB N N 10 G05 S8 O10 DOUB N N 11 G05 S8 N11 SING N N 12 G05 N11 C12 SING N N 13 G05 N11 C16 SING N N 14 G05 C12 C13 SING N N 15 G05 C13 C14 SING N N 16 G05 C13 C15 SING N N 17 G05 C16 C17 SING N N 18 G05 C17 O18 SING N N 19 G05 C17 C19 SING N N 20 G05 C19 N20 SING N N 21 G05 C19 C32 SING N N 22 G05 N20 C21 SING N N 23 G05 C21 O22 DOUB N N 24 G05 C21 O23 SING N N 25 G05 O23 C24 SING N N 26 G05 C24 C25 SING N N 27 G05 C24 C41 SING N N 28 G05 C25 C26 SING N N 29 G05 C26 O27 SING N N 30 G05 C26 C31 SING N N 31 G05 O27 C28 SING N N 32 G05 C28 C29 SING N N 33 G05 C29 O30 SING N N 34 G05 O30 C31 SING N N 35 G05 C31 C41 SING N N 36 G05 C32 C38 SING N N 37 G05 C33 C34 DOUB Y N 38 G05 C33 C38 SING Y N 39 G05 C34 C35 SING Y N 40 G05 C35 C36 DOUB Y N 41 G05 C36 C37 SING Y N 42 G05 C37 C38 DOUB Y N 43 G05 C40 H40 SING N N 44 G05 C40 H40A SING N N 45 G05 C40 H40B SING N N 46 G05 C3 H3 SING N N 47 G05 C4 H4 SING N N 48 G05 C6 H6 SING N N 49 G05 C7 H7 SING N N 50 G05 C12 H12 SING N N 51 G05 C12 H12A SING N N 52 G05 C13 H13 SING N N 53 G05 C14 H14 SING N N 54 G05 C14 H14A SING N N 55 G05 C14 H14B SING N N 56 G05 C15 H15 SING N N 57 G05 C15 H15A SING N N 58 G05 C15 H15B SING N N 59 G05 C16 H16 SING N N 60 G05 C16 H16A SING N N 61 G05 C17 H17 SING N N 62 G05 O18 HO18 SING N N 63 G05 C19 H19 SING N N 64 G05 N20 HN20 SING N N 65 G05 C24 H24 SING N N 66 G05 C25 H25 SING N N 67 G05 C25 H25A SING N N 68 G05 C26 H26 SING N N 69 G05 C28 H28 SING N N 70 G05 C28 H28A SING N N 71 G05 C29 H29 SING N N 72 G05 C29 H29A SING N N 73 G05 C31 H31 SING N N 74 G05 C41 H41 SING N N 75 G05 C41 H41A SING N N 76 G05 C32 H32 SING N N 77 G05 C32 H32A SING N N 78 G05 C33 H33 SING N N 79 G05 C34 H34 SING N N 80 G05 C35 H35 SING N N 81 G05 C36 H36 SING N N 82 G05 C37 H37 SING N N 83 # 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 G05 SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2CC3OCCOC3C2)Cc4ccccc4" G05 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]3C[C@H]4OCCO[C@H]4C3" G05 SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4OCCO[CH]4C3" G05 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)OC2C[C@@H]3[C@H](C2)OCCO3)O)S(=O)(=O)c4ccc(cc4)OC" G05 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3C(C2)OCCO3)O)S(=O)(=O)c4ccc(cc4)OC" G05 InChI InChI 1.03 "InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)24-11-9-22(36-3)10-12-24)19-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-23-16-27-28(17-23)38-14-13-37-27/h4-12,20,23,25-28,32H,13-19H2,1-3H3,(H,30,33)/t23-,25-,26+,27+,28-/m0/s1" G05 InChIKey InChI 1.03 JRXDKTCILCAIFM-XVYWXRPESA-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 G05 "SYSTEMATIC NAME" ACDLabs 10.04 "(4aR,6r,7aS)-hexahydro-4aH-cyclopenta[b][1,4]dioxin-6-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate" G05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-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 G05 "Create component" 2008-07-01 PDBJ G05 "Modify aromatic_flag" 2011-06-04 RCSB G05 "Modify descriptor" 2011-06-04 RCSB #