data_4UX # _chem_comp.id 4UX _chem_comp.name "(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H40 N4 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-02 _chem_comp.pdbx_modified_date 2015-09-04 _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 576.705 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UX _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 5BS4 _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 4UX N1 N1 N 0 1 N N N 11.657 17.471 21.251 8.224 -1.444 2.677 N1 4UX 1 4UX C2 C1 C 0 1 Y N N 12.633 18.106 20.630 7.227 -0.688 2.057 C2 4UX 2 4UX C4 C2 C 0 1 Y N N 14.477 19.646 20.683 4.940 0.023 1.923 C4 4UX 3 4UX C6 C3 C 0 1 Y N N 13.823 18.537 18.626 6.545 0.846 0.345 C6 4UX 4 4UX C7 C4 C 0 1 Y N N 12.837 17.813 19.273 7.534 0.100 0.955 C7 4UX 5 4UX O10 O1 O 0 1 N N N 16.322 19.554 17.281 4.660 2.746 -0.732 O10 4UX 6 4UX N11 N2 N 0 1 N N N 15.180 21.688 17.757 3.215 0.766 -1.023 N11 4UX 7 4UX C13 C5 C 0 1 N N N 14.201 22.458 15.575 4.170 -0.606 -2.808 C13 4UX 8 4UX C14 C6 C 0 1 N N N 15.489 22.340 14.732 4.449 -0.651 -4.312 C14 4UX 9 4UX C15 C7 C 0 1 N N N 13.007 22.233 14.623 5.472 -0.843 -2.040 C15 4UX 10 4UX C16 C8 C 0 1 N N N 14.992 22.776 18.701 2.142 -0.114 -0.556 C16 4UX 11 4UX C17 C9 C 0 1 N N R 15.848 23.978 18.353 0.790 0.569 -0.775 C17 4UX 12 4UX O18 O2 O 0 1 N N N 15.359 25.145 19.023 0.561 0.735 -2.175 O18 4UX 13 4UX C21 C10 C 0 1 N N N 18.932 24.771 17.041 -2.598 0.131 0.583 C21 4UX 14 4UX O28 O3 O 0 1 N N N 21.611 28.214 17.719 -6.033 2.768 -0.150 O28 4UX 15 4UX C29 C11 C 0 1 N N N 21.629 27.018 18.520 -6.425 1.885 -1.221 C29 4UX 16 4UX C30 C12 C 0 1 N N R 22.217 25.919 17.668 -6.136 0.465 -0.686 C30 4UX 17 4UX C31 C13 C 0 1 N N S 21.923 26.381 16.239 -6.217 0.616 0.845 C31 4UX 18 4UX C32 C14 C 0 1 N N N 17.653 23.715 20.163 -0.408 -1.617 -0.940 C32 4UX 19 4UX C3 C15 C 0 1 Y N N 13.484 18.928 21.362 5.924 -0.726 2.539 C3 4UX 20 4UX C5 C16 C 0 1 Y N N 14.592 19.458 19.303 5.251 0.810 0.829 C5 4UX 21 4UX S8 S1 S 0 1 N N N 15.808 20.326 18.408 3.992 1.763 0.047 S8 4UX 22 4UX O9 O4 O 0 1 N N N 16.838 20.777 19.415 3.046 2.084 1.057 O9 4UX 23 4UX C12 C17 C 0 1 N N N 14.196 21.425 16.719 3.602 0.765 -2.436 C12 4UX 24 4UX C19 C18 C 0 1 N N S 17.337 23.805 18.653 -0.321 -0.295 -0.175 C19 4UX 25 4UX N20 N3 N 0 1 N N N 18.072 24.896 18.047 -1.599 0.414 -0.278 N20 4UX 26 4UX O22 O5 O 0 1 N N N 19.119 23.779 16.331 -2.437 -0.712 1.443 O22 4UX 27 4UX O23 O6 O 0 1 N N N 19.619 25.904 16.828 -3.772 0.781 0.488 O23 4UX 28 4UX C24 C19 C 0 1 N N R 20.547 25.954 15.745 -4.802 0.425 1.448 C24 4UX 29 4UX C25 C20 C 0 1 N N N 20.167 27.172 14.904 -4.843 1.434 2.623 C25 4UX 30 4UX O26 O7 O 0 1 N N N 20.701 28.303 15.603 -5.601 2.551 2.132 O26 4UX 31 4UX C27 C21 C 0 1 N N R 21.843 27.884 16.349 -6.469 2.133 1.071 C27 4UX 32 4UX C33 C22 C 0 1 Y N N 19.938 24.548 20.873 -1.014 -3.395 0.715 C33 4UX 33 4UX C34 C23 C 0 1 Y N N 21.316 24.345 21.046 -1.939 -4.220 1.326 C34 4UX 34 4UX C35 C24 C 0 1 Y N N 21.890 23.123 20.713 -3.267 -4.173 0.943 C35 4UX 35 4UX C36 C25 C 0 1 Y N N 21.123 22.086 20.176 -3.669 -3.299 -0.050 C36 4UX 36 4UX C37 C26 C 0 1 Y N N 19.748 22.287 20.016 -2.743 -2.473 -0.660 C37 4UX 37 4UX C38 C27 C 0 1 Y N N 19.167 23.509 20.372 -1.417 -2.517 -0.274 C38 4UX 38 4UX N51 N4 N 0 1 N N N 23.685 25.902 17.806 -7.153 -0.481 -1.164 N51 4UX 39 4UX C52 C28 C 0 1 N N N 24.203 25.243 18.992 -6.794 -1.018 -2.483 C52 4UX 40 4UX H1 H1 H 0 1 N N N 11.619 17.769 22.205 8.008 -1.997 3.444 H1 4UX 41 4UX H2 H2 H 0 1 N N N 10.787 17.677 20.803 9.133 -1.420 2.338 H2 4UX 42 4UX H3 H3 H 0 1 N N N 15.133 20.323 21.209 3.928 -0.007 2.297 H3 4UX 43 4UX H4 H4 H 0 1 N N N 13.993 18.377 17.571 6.784 1.459 -0.512 H4 4UX 44 4UX H5 H5 H 0 1 N N N 12.255 17.062 18.760 8.545 0.129 0.577 H5 4UX 45 4UX H6 H6 H 0 1 N N N 14.139 23.470 16.001 3.449 -1.381 -2.549 H6 4UX 46 4UX H7 H7 H 0 1 N N N 16.366 22.495 15.378 5.171 0.124 -4.571 H7 4UX 47 4UX H8 H8 H 0 1 N N N 15.540 21.339 14.279 4.854 -1.628 -4.577 H8 4UX 48 4UX H9 H9 H 0 1 N N N 15.479 23.102 13.939 3.522 -0.482 -4.859 H9 4UX 49 4UX H10 H10 H 0 1 N N N 12.067 22.310 15.189 6.204 -0.087 -2.323 H10 4UX 50 4UX H11 H11 H 0 1 N N N 13.021 22.996 13.831 5.279 -0.779 -0.969 H11 4UX 51 4UX H12 H12 H 0 1 N N N 13.082 21.233 14.171 5.860 -1.833 -2.281 H12 4UX 52 4UX H13 H13 H 0 1 N N N 13.934 23.077 18.691 2.170 -1.050 -1.115 H13 4UX 53 4UX H14 H14 H 0 1 N N N 15.264 22.425 19.707 2.277 -0.321 0.506 H14 4UX 54 4UX H15 H15 H 0 1 N N N 15.755 24.140 17.269 0.794 1.545 -0.289 H15 4UX 55 4UX H16 H16 H 0 1 N N N 14.434 25.253 18.837 0.545 -0.095 -2.672 H16 4UX 56 4UX H17 H17 H 0 1 N N N 20.606 26.753 18.824 -7.488 2.000 -1.437 H17 4UX 57 4UX H18 H18 H 0 1 N N N 22.249 27.173 19.415 -5.833 2.084 -2.114 H18 4UX 58 4UX H19 H19 H 0 1 N N N 21.761 24.941 17.882 -5.141 0.139 -0.988 H19 4UX 59 4UX H20 H20 H 0 1 N N N 22.716 26.066 15.545 -6.977 -0.021 1.298 H20 4UX 60 4UX H21 H21 H 0 1 N N N 17.340 24.647 20.657 -0.716 -1.423 -1.967 H21 4UX 61 4UX H22 H22 H 0 1 N N N 17.106 22.867 20.600 0.568 -2.102 -0.938 H22 4UX 62 4UX H23 H23 H 0 1 N N N 13.381 19.011 22.434 5.681 -1.341 3.392 H23 4UX 63 4UX H24 H24 H 0 1 N N N 13.198 21.425 17.181 2.727 0.975 -3.052 H24 4UX 64 4UX H25 H25 H 0 1 N N N 14.402 20.433 16.290 4.359 1.531 -2.606 H25 4UX 65 4UX H26 H26 H 0 1 N N N 17.663 22.861 18.191 -0.100 -0.495 0.873 H26 4UX 66 4UX H27 H27 H 0 1 N N N 17.921 25.814 18.414 -1.727 1.086 -0.965 H27 4UX 67 4UX H28 H28 H 0 1 N N N 20.585 25.031 15.148 -4.663 -0.594 1.809 H28 4UX 68 4UX H29 H29 H 0 1 N N N 19.073 27.254 14.819 -5.339 0.990 3.486 H29 4UX 69 4UX H30 H30 H 0 1 N N N 20.608 27.098 13.899 -3.834 1.749 2.887 H30 4UX 70 4UX H31 H31 H 0 1 N N N 22.767 28.346 15.971 -7.515 2.340 1.299 H31 4UX 71 4UX H32 H32 H 0 1 N N N 19.486 25.496 21.125 0.023 -3.432 1.014 H32 4UX 72 4UX H33 H33 H 0 1 N N N 21.932 25.140 21.439 -1.625 -4.903 2.102 H33 4UX 73 4UX H34 H34 H 0 1 N N N 22.948 22.973 20.872 -3.990 -4.818 1.420 H34 4UX 74 4UX H35 H35 H 0 1 N N N 21.581 21.151 19.891 -4.706 -3.262 -0.350 H35 4UX 75 4UX H36 H36 H 0 1 N N N 19.132 21.495 19.616 -3.057 -1.791 -1.437 H36 4UX 76 4UX H37 H37 H 0 1 N N N 24.063 25.435 17.006 -7.297 -1.225 -0.498 H37 4UX 77 4UX H39 H39 H 0 1 N N N 25.302 25.292 18.989 -6.714 -0.200 -3.199 H39 4UX 78 4UX H40 H40 H 0 1 N N N 23.817 25.747 19.890 -5.838 -1.537 -2.416 H40 4UX 79 4UX H41 H41 H 0 1 N N N 23.883 24.191 18.996 -7.563 -1.716 -2.813 H41 4UX 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 4UX C15 C13 SING N N 1 4UX C14 C13 SING N N 2 4UX C25 O26 SING N N 3 4UX C25 C24 SING N N 4 4UX C13 C12 SING N N 5 4UX O26 C27 SING N N 6 4UX C24 C31 SING N N 7 4UX C24 O23 SING N N 8 4UX C31 C27 SING N N 9 4UX C31 C30 SING N N 10 4UX O22 C21 DOUB N N 11 4UX C27 O28 SING N N 12 4UX C12 N11 SING N N 13 4UX O23 C21 SING N N 14 4UX C21 N20 SING N N 15 4UX O10 S8 DOUB N N 16 4UX C30 N51 SING N N 17 4UX C30 C29 SING N N 18 4UX O28 C29 SING N N 19 4UX N11 S8 SING N N 20 4UX N11 C16 SING N N 21 4UX N51 C52 SING N N 22 4UX N20 C19 SING N N 23 4UX C17 C19 SING N N 24 4UX C17 C16 SING N N 25 4UX C17 O18 SING N N 26 4UX S8 C5 SING N N 27 4UX S8 O9 DOUB N N 28 4UX C6 C7 DOUB Y N 29 4UX C6 C5 SING Y N 30 4UX C19 C32 SING N N 31 4UX C7 C2 SING Y N 32 4UX C5 C4 DOUB Y N 33 4UX C37 C36 DOUB Y N 34 4UX C37 C38 SING Y N 35 4UX C32 C38 SING N N 36 4UX C36 C35 SING Y N 37 4UX C38 C33 DOUB Y N 38 4UX C2 N1 SING N N 39 4UX C2 C3 DOUB Y N 40 4UX C4 C3 SING Y N 41 4UX C35 C34 DOUB Y N 42 4UX C33 C34 SING Y N 43 4UX N1 H1 SING N N 44 4UX N1 H2 SING N N 45 4UX C4 H3 SING N N 46 4UX C6 H4 SING N N 47 4UX C7 H5 SING N N 48 4UX C13 H6 SING N N 49 4UX C14 H7 SING N N 50 4UX C14 H8 SING N N 51 4UX C14 H9 SING N N 52 4UX C15 H10 SING N N 53 4UX C15 H11 SING N N 54 4UX C15 H12 SING N N 55 4UX C16 H13 SING N N 56 4UX C16 H14 SING N N 57 4UX C17 H15 SING N N 58 4UX O18 H16 SING N N 59 4UX C29 H17 SING N N 60 4UX C29 H18 SING N N 61 4UX C30 H19 SING N N 62 4UX C31 H20 SING N N 63 4UX C32 H21 SING N N 64 4UX C32 H22 SING N N 65 4UX C3 H23 SING N N 66 4UX C12 H24 SING N N 67 4UX C12 H25 SING N N 68 4UX C19 H26 SING N N 69 4UX N20 H27 SING N N 70 4UX C24 H28 SING N N 71 4UX C25 H29 SING N N 72 4UX C25 H30 SING N N 73 4UX C27 H31 SING N N 74 4UX C33 H32 SING N N 75 4UX C34 H33 SING N N 76 4UX C35 H34 SING N N 77 4UX C36 H35 SING N N 78 4UX C37 H36 SING N N 79 4UX N51 H37 SING N N 80 4UX C52 H39 SING N N 81 4UX C52 H40 SING N N 82 4UX C52 H41 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 4UX SMILES ACDLabs 12.01 "Nc1ccc(cc1)S(=O)(N(CC(C(Cc2ccccc2)NC(=O)OC4C3C(COC3OC4)NC)O)CC(C)C)=O" 4UX InChI InChI 1.03 "InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1" 4UX InChIKey InChI 1.03 ZQJLVCKJQHWULH-HNXVLALESA-N 4UX SMILES_CANONICAL CACTVS 3.385 "CN[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(N)cc4)[C@H]12" 4UX SMILES CACTVS 3.385 "CN[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(N)cc4)[CH]12" 4UX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(=O)c4ccc(cc4)N" 4UX SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)NC)O)S(=O)(=O)c4ccc(cc4)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 4UX "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" 4UX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(3R,3aS,4R,6aR)-3-(methylamino)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)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 4UX "Create component" 2015-06-02 RCSB 4UX "Initial release" 2015-09-09 RCSB #