data_5B7 # _chem_comp.id 5B7 _chem_comp.name "(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-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 "C30 H42 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 2015-09-01 _chem_comp.pdbx_modified_date 2015-10-23 _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 606.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B7 _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 5DGU _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 5B7 C2 C1 C 0 1 Y N N 21.087 27.732 14.924 7.376 -0.981 1.788 C2 5B7 1 5B7 C3 C2 C 0 1 Y N N 19.707 27.745 14.664 7.574 0.146 1.004 C3 5B7 2 5B7 C4 C3 C 0 1 Y N N 18.932 26.607 14.966 6.505 0.959 0.682 C4 5B7 3 5B7 C5 C4 C 0 1 Y N N 19.517 25.480 15.518 5.238 0.650 1.140 C5 5B7 4 5B7 C6 C5 C 0 1 Y N N 20.885 25.456 15.779 5.037 -0.473 1.922 C6 5B7 5 5B7 C7 C6 C 0 1 Y N N 21.682 26.581 15.484 6.103 -1.289 2.246 C7 5B7 6 5B7 S8 S1 S 0 1 N N N 18.524 24.065 15.891 3.876 1.690 0.728 S8 5B7 7 5B7 O9 O1 O 0 1 N N N 17.448 24.007 14.884 2.890 1.476 1.729 O9 5B7 8 5B7 O10 O2 O 0 1 N N N 19.451 22.913 16.077 4.422 2.969 0.436 O10 5B7 9 5B7 N11 N1 N 0 1 N N N 17.814 24.311 17.370 3.236 1.121 -0.689 N11 5B7 10 5B7 C12 C7 C 0 1 N N N 18.698 24.617 18.474 3.730 1.627 -1.972 C12 5B7 11 5B7 C13 C8 C 0 1 N N N 18.380 23.862 19.775 4.843 0.712 -2.486 C13 5B7 12 5B7 C14 C9 C 0 1 N N N 18.468 22.339 19.607 4.276 -0.685 -2.746 C14 5B7 13 5B7 C15 C10 C 0 1 N N N 19.368 24.286 20.884 5.412 1.283 -3.787 C15 5B7 14 5B7 C16 C11 C 0 1 N N N 16.542 25.017 17.399 2.175 0.111 -0.659 C16 5B7 15 5B7 C17 C12 C 0 1 N N R 15.448 24.082 17.926 0.811 0.801 -0.722 C17 5B7 16 5B7 O18 O3 O 0 1 N N N 14.274 24.840 18.262 0.669 1.462 -1.981 O18 5B7 17 5B7 C19 C13 C 0 1 N N S 15.059 22.994 16.927 -0.297 -0.242 -0.566 C19 5B7 18 5B7 N20 N2 N 0 1 N N N 14.189 22.000 17.561 -1.597 0.431 -0.506 N20 5B7 19 5B7 C21 C14 C 0 1 N N N 14.458 20.703 17.702 -2.636 -0.165 0.111 C21 5B7 20 5B7 O22 O4 O 0 1 N N N 15.571 20.194 17.496 -2.495 -1.260 0.618 O22 5B7 21 5B7 O23 O5 O 0 1 N N N 13.367 19.968 18.073 -3.831 0.454 0.166 O23 5B7 22 5B7 C24 C15 C 0 1 N N S 13.630 18.577 18.279 -4.905 -0.247 0.847 C24 5B7 23 5B7 C25 C16 C 0 1 N N N 13.869 18.407 19.782 -4.897 0.136 2.328 C25 5B7 24 5B7 O26 O6 O 0 1 N N N 11.429 18.013 20.188 -7.286 -0.093 2.396 O26 5B7 25 5B7 C27 C17 C 0 1 N N S 11.190 17.978 18.780 -7.438 -0.393 1.007 C27 5B7 26 5B7 O28 O7 O 0 1 N N N 10.625 19.231 18.384 -8.513 0.456 0.523 O28 5B7 27 5B7 C29 C18 C 0 1 N N N 10.852 19.423 16.984 -7.972 1.787 0.431 C29 5B7 28 5B7 C30 C19 C 0 1 N N R 11.805 18.312 16.529 -6.454 1.645 0.190 C30 5B7 29 5B7 C31 C20 C 0 1 N N R 12.378 17.792 17.876 -6.226 0.121 0.204 C31 5B7 30 5B7 C32 C21 C 0 1 N N N 14.336 23.556 15.680 -0.271 -1.196 -1.762 C32 5B7 31 5B7 C33 C22 C 0 1 Y N N 12.786 21.914 14.571 -2.578 -2.139 -1.998 C33 5B7 32 5B7 C34 C23 C 0 1 Y N N 12.499 20.852 13.736 -3.502 -3.149 -1.808 C34 5B7 33 5B7 C35 C24 C 0 1 Y N N 13.522 20.156 13.071 -3.127 -4.317 -1.169 C35 5B7 34 5B7 C36 C25 C 0 1 Y N N 14.797 20.679 13.134 -1.829 -4.474 -0.721 C36 5B7 35 5B7 C37 C26 C 0 1 Y N N 15.094 21.779 13.981 -0.905 -3.463 -0.911 C37 5B7 36 5B7 C38 C27 C 0 1 Y N N 14.084 22.386 14.702 -1.280 -2.296 -1.549 C38 5B7 37 5B7 O39 O8 O 0 1 N N N 21.773 28.869 14.604 8.425 -1.786 2.102 O39 5B7 38 5B7 C40 C28 C 0 1 N N N 23.106 28.844 15.058 9.707 -1.407 1.596 C40 5B7 39 5B7 O41 O9 O 0 1 N N N 10.972 17.270 15.970 -6.093 2.196 -1.079 O41 5B7 40 5B7 C42 C29 C 0 1 N N N 10.760 17.468 14.571 -5.716 3.573 -1.028 C42 5B7 41 5B7 C44 C30 C 0 1 N N N 12.605 18.750 20.546 -6.085 -0.559 3.005 C44 5B7 42 5B7 H1 H1 H 0 1 N N N 19.243 28.621 14.236 8.564 0.388 0.647 H1 5B7 43 5B7 H2 H2 H 0 1 N N N 17.871 26.614 14.765 6.659 1.837 0.072 H2 5B7 44 5B7 H3 H3 H 0 1 N N N 21.336 24.574 16.208 4.046 -0.711 2.278 H3 5B7 45 5B7 H4 H4 H 0 1 N N N 22.743 26.562 15.686 5.945 -2.166 2.856 H4 5B7 46 5B7 H5 H5 H 0 1 N N N 19.725 24.363 18.172 2.913 1.646 -2.693 H5 5B7 47 5B7 H6 H6 H 0 1 N N N 18.632 25.696 18.678 4.121 2.635 -1.838 H6 5B7 48 5B7 H7 H7 H 0 1 N N N 17.360 24.124 20.094 5.635 0.650 -1.740 H7 5B7 49 5B7 H8 H8 H 0 1 N N N 18.232 21.850 20.564 3.402 -0.607 -3.393 H8 5B7 50 5B7 H9 H9 H 0 1 N N N 17.749 22.013 18.841 5.034 -1.300 -3.232 H9 5B7 51 5B7 H10 H10 H 0 1 N N N 19.486 22.063 19.295 3.989 -1.143 -1.800 H10 5B7 52 5B7 H11 H11 H 0 1 N N N 19.135 23.742 21.811 5.815 2.278 -3.601 H11 5B7 53 5B7 H12 H12 H 0 1 N N N 20.395 24.050 20.569 6.205 0.631 -4.153 H12 5B7 54 5B7 H13 H13 H 0 1 N N N 19.278 25.368 21.061 4.619 1.345 -4.533 H13 5B7 55 5B7 H14 H14 H 0 1 N N N 16.624 25.893 18.059 2.284 -0.556 -1.515 H14 5B7 56 5B7 H15 H15 H 0 1 N N N 16.283 25.347 16.382 2.248 -0.466 0.263 H15 5B7 57 5B7 H16 H16 H 0 1 N N N 15.831 23.590 18.832 0.737 1.533 0.083 H16 5B7 58 5B7 H17 H17 H 0 1 N N N 14.503 25.521 18.884 0.725 0.871 -2.744 H17 5B7 59 5B7 H18 H18 H 0 1 N N N 15.980 22.497 16.588 -0.138 -0.807 0.353 H18 5B7 60 5B7 H19 H19 H 0 1 N N N 13.314 22.325 17.920 -1.709 1.305 -0.911 H19 5B7 61 5B7 H20 H20 H 0 1 N N N 14.504 18.232 17.707 -4.749 -1.322 0.753 H20 5B7 62 5B7 H21 H21 H 0 1 N N N 14.150 17.364 19.991 -3.966 -0.195 2.789 H21 5B7 63 5B7 H22 H22 H 0 1 N N N 14.681 19.077 20.101 -4.995 1.217 2.430 H22 5B7 64 5B7 H23 H23 H 0 1 N N N 10.469 17.177 18.561 -7.637 -1.451 0.836 H23 5B7 65 5B7 H24 H24 H 0 1 N N N 11.308 20.408 16.807 -8.432 2.318 -0.402 H24 5B7 66 5B7 H25 H25 H 0 1 N N N 9.902 19.354 16.434 -8.154 2.326 1.361 H25 5B7 67 5B7 H26 H26 H 0 1 N N N 12.590 18.676 15.850 -5.891 2.124 0.991 H26 5B7 68 5B7 H27 H27 H 0 1 N N N 12.621 16.723 17.784 -6.263 -0.267 -0.814 H27 5B7 69 5B7 H28 H28 H 0 1 N N N 14.965 24.317 15.196 -0.518 -0.647 -2.670 H28 5B7 70 5B7 H29 H29 H 0 1 N N N 13.377 24.007 15.977 0.724 -1.630 -1.859 H29 5B7 71 5B7 H30 H30 H 0 1 N N N 11.989 22.383 15.129 -2.869 -1.228 -2.500 H30 5B7 72 5B7 H31 H31 H 0 1 N N N 11.472 20.552 13.592 -4.516 -3.026 -2.158 H31 5B7 73 5B7 H32 H32 H 0 1 N N N 13.318 19.244 12.530 -3.849 -5.106 -1.021 H32 5B7 74 5B7 H33 H33 H 0 1 N N N 15.581 20.245 12.530 -1.537 -5.386 -0.222 H33 5B7 75 5B7 H34 H34 H 0 1 N N N 16.108 22.141 14.062 0.109 -3.586 -0.561 H34 5B7 76 5B7 H35 H35 H 0 1 N N N 23.608 29.780 14.774 9.674 -1.381 0.507 H35 5B7 77 5B7 H36 H36 H 0 1 N N N 23.118 28.739 16.153 9.970 -0.420 1.976 H36 5B7 78 5B7 H37 H37 H 0 1 N N N 23.633 27.993 14.602 10.453 -2.133 1.919 H37 5B7 79 5B7 H38 H38 H 0 1 N N N 10.125 16.661 14.178 -6.549 4.164 -0.647 H38 5B7 80 5B7 H39 H39 H 0 1 N N N 10.264 18.437 14.409 -4.856 3.691 -0.370 H39 5B7 81 5B7 H40 H40 H 0 1 N N N 11.728 17.460 14.049 -5.457 3.916 -2.030 H40 5B7 82 5B7 H41 H41 H 0 1 N N N 12.800 18.573 21.614 -6.002 -1.638 2.873 H41 5B7 83 5B7 H42 H42 H 0 1 N N N 12.394 19.817 20.384 -6.095 -0.317 4.067 H42 5B7 84 # 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 5B7 C35 C36 DOUB Y N 1 5B7 C35 C34 SING Y N 2 5B7 C36 C37 SING Y N 3 5B7 C34 C33 DOUB Y N 4 5B7 C37 C38 DOUB Y N 5 5B7 C33 C38 SING Y N 6 5B7 C42 O41 SING N N 7 5B7 O39 C2 SING N N 8 5B7 O39 C40 SING N N 9 5B7 C3 C2 DOUB Y N 10 5B7 C3 C4 SING Y N 11 5B7 C38 C32 SING N N 12 5B7 O9 S8 DOUB N N 13 5B7 C2 C7 SING Y N 14 5B7 C4 C5 DOUB Y N 15 5B7 C7 C6 DOUB Y N 16 5B7 C5 C6 SING Y N 17 5B7 C5 S8 SING N N 18 5B7 C32 C19 SING N N 19 5B7 S8 O10 DOUB N N 20 5B7 S8 N11 SING N N 21 5B7 O41 C30 SING N N 22 5B7 C30 C29 SING N N 23 5B7 C30 C31 SING N N 24 5B7 C19 N20 SING N N 25 5B7 C19 C17 SING N N 26 5B7 C29 O28 SING N N 27 5B7 N11 C16 SING N N 28 5B7 N11 C12 SING N N 29 5B7 C16 C17 SING N N 30 5B7 O22 C21 DOUB N N 31 5B7 N20 C21 SING N N 32 5B7 C21 O23 SING N N 33 5B7 C31 C24 SING N N 34 5B7 C31 C27 SING N N 35 5B7 C17 O18 SING N N 36 5B7 O23 C24 SING N N 37 5B7 C24 C25 SING N N 38 5B7 O28 C27 SING N N 39 5B7 C12 C13 SING N N 40 5B7 C27 O26 SING N N 41 5B7 C14 C13 SING N N 42 5B7 C13 C15 SING N N 43 5B7 C25 C44 SING N N 44 5B7 O26 C44 SING N N 45 5B7 C3 H1 SING N N 46 5B7 C4 H2 SING N N 47 5B7 C6 H3 SING N N 48 5B7 C7 H4 SING N N 49 5B7 C12 H5 SING N N 50 5B7 C12 H6 SING N N 51 5B7 C13 H7 SING N N 52 5B7 C14 H8 SING N N 53 5B7 C14 H9 SING N N 54 5B7 C14 H10 SING N N 55 5B7 C15 H11 SING N N 56 5B7 C15 H12 SING N N 57 5B7 C15 H13 SING N N 58 5B7 C16 H14 SING N N 59 5B7 C16 H15 SING N N 60 5B7 C17 H16 SING N N 61 5B7 O18 H17 SING N N 62 5B7 C19 H18 SING N N 63 5B7 N20 H19 SING N N 64 5B7 C24 H20 SING N N 65 5B7 C25 H21 SING N N 66 5B7 C25 H22 SING N N 67 5B7 C27 H23 SING N N 68 5B7 C29 H24 SING N N 69 5B7 C29 H25 SING N N 70 5B7 C30 H26 SING N N 71 5B7 C31 H27 SING N N 72 5B7 C32 H28 SING N N 73 5B7 C32 H29 SING N N 74 5B7 C33 H30 SING N N 75 5B7 C34 H31 SING N N 76 5B7 C35 H32 SING N N 77 5B7 C36 H33 SING N N 78 5B7 C37 H34 SING N N 79 5B7 C40 H35 SING N N 80 5B7 C40 H36 SING N N 81 5B7 C40 H37 SING N N 82 5B7 C42 H38 SING N N 83 5B7 C42 H39 SING N N 84 5B7 C42 H40 SING N N 85 5B7 C44 H41 SING N N 86 5B7 C44 H42 SING N N 87 # 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 5B7 SMILES ACDLabs 12.01 "c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=O)OC" 5B7 InChI InChI 1.03 "InChI=1S/C30H42N2O9S/c1-20(2)17-32(42(35,36)23-12-10-22(37-3)11-13-23)18-25(33)24(16-21-8-6-5-7-9-21)31-30(34)41-26-14-15-39-29-28(26)27(38-4)19-40-29/h5-13,20,24-29,33H,14-19H2,1-4H3,(H,31,34)/t24-,25+,26-,27-,28+,29-/m0/s1" 5B7 InChIKey InChI 1.03 GKKGOCPWBAJGKB-XYDZEHMXSA-N 5B7 SMILES_CANONICAL CACTVS 3.385 "CO[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12" 5B7 SMILES CACTVS 3.385 "CO[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12" 5B7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC" 5B7 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)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 5B7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" 5B7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R,3aR,4S,7aS)-3-methoxy-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-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 5B7 "Create component" 2015-09-01 RCSB 5B7 "Initial release" 2015-10-28 RCSB #