data_NJ7 # _chem_comp.id NJ7 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-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 2019-05-14 _chem_comp.pdbx_modified_date 2019-08-16 _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 606.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJ7 _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 6OY0 _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 NJ7 C13 C1 C 0 1 N N R 71.231 57.690 14.960 0.394 0.862 0.536 C13 NJ7 1 NJ7 C15 C2 C 0 1 N N S 70.849 58.046 16.415 1.433 -0.085 -0.070 C15 NJ7 2 NJ7 C17 C3 C 0 1 N N N 72.768 58.693 17.953 3.861 -0.056 -0.271 C17 NJ7 3 NJ7 C20 C4 C 0 1 N N R 74.484 59.691 19.457 6.221 -0.109 -0.622 C20 NJ7 4 NJ7 C21 C5 C 0 1 N N N 75.949 60.319 19.067 6.658 1.080 -1.504 C21 NJ7 5 NJ7 C24 C6 C 0 1 N N R 74.646 61.909 20.014 8.475 0.704 -0.136 C24 NJ7 6 NJ7 C26 C7 C 0 1 N N N 72.303 61.761 19.714 8.492 0.513 2.209 C26 NJ7 7 NJ7 C28 C8 C 0 1 N N N 69.457 58.683 16.472 1.092 -1.527 0.312 C28 NJ7 8 NJ7 C01 C9 C 0 1 Y N N 67.306 51.397 13.316 -6.510 -1.021 0.098 C01 NJ7 9 NJ7 C02 C10 C 0 1 Y N N 68.397 50.934 14.315 -5.338 -1.704 0.365 C02 NJ7 10 NJ7 C03 C11 C 0 1 Y N N 69.060 51.976 15.230 -4.238 -1.023 0.852 C03 NJ7 11 NJ7 C04 C12 C 0 1 Y N N 68.627 53.428 15.135 -4.310 0.340 1.071 C04 NJ7 12 NJ7 C05 C13 C 0 1 Y N N 67.552 53.900 14.126 -5.482 1.022 0.805 C05 NJ7 13 NJ7 C06 C14 C 0 1 Y N N 66.882 52.851 13.212 -6.582 0.341 0.318 C06 NJ7 14 NJ7 C11 C15 C 0 1 N N N 71.566 54.302 14.493 -2.058 2.876 -0.259 C11 NJ7 15 NJ7 C12 C16 C 0 1 N N N 70.337 56.558 14.441 -0.974 0.588 -0.094 C12 NJ7 16 NJ7 C23 C17 C 0 1 N N S 74.050 60.489 20.401 7.452 -0.398 0.258 C23 NJ7 17 NJ7 C25 C18 C 0 1 N N N 72.553 60.698 20.438 7.123 -0.028 1.727 C25 NJ7 18 NJ7 C29 C19 C 0 1 Y N N 69.226 59.146 17.922 2.042 -2.468 -0.384 C29 NJ7 19 NJ7 C30 C20 C 0 1 Y N N 68.879 58.091 19.033 1.730 -2.964 -1.635 C30 NJ7 20 NJ7 C31 C21 C 0 1 Y N N 68.661 58.548 20.472 2.601 -3.828 -2.273 C31 NJ7 21 NJ7 C32 C22 C 0 1 Y N N 68.780 60.050 20.832 3.784 -4.194 -1.660 C32 NJ7 22 NJ7 C33 C23 C 0 1 Y N N 69.126 61.096 19.723 4.097 -3.697 -0.408 C33 NJ7 23 NJ7 C34 C24 C 0 1 Y N N 69.353 60.636 18.276 3.228 -2.830 0.228 C34 NJ7 24 NJ7 C35 C25 C 0 1 N N N 65.348 49.919 12.973 -8.688 -2.043 0.703 C35 NJ7 25 NJ7 C36 C26 C 0 1 N N N 73.765 52.285 14.403 -2.918 3.818 -3.890 C36 NJ7 26 NJ7 C37 C27 C 0 1 N N S 73.043 54.688 14.594 -2.552 2.683 -1.695 C37 NJ7 27 NJ7 C38 C28 C 0 1 N N N 73.888 53.676 13.824 -2.545 4.030 -2.421 C38 NJ7 28 NJ7 C39 C29 C 0 1 N N N 73.487 54.764 16.065 -3.975 2.122 -1.674 C39 NJ7 29 NJ7 C40 C30 C 0 1 N N S 66.666 50.351 12.407 -7.708 -1.763 -0.439 C40 NJ7 30 NJ7 N10 N1 N 0 1 N N N 70.694 55.318 15.185 -1.943 1.571 0.396 N10 NJ7 31 NJ7 N16 N2 N 0 1 N N N 71.783 59.009 16.892 2.762 0.256 0.444 N16 NJ7 32 NJ7 O08 O1 O 0 1 N N N 68.542 55.679 16.714 -3.391 2.446 2.193 O08 NJ7 33 NJ7 O09 O2 O 0 1 N N N 70.025 54.013 17.417 -2.180 0.279 2.486 O09 NJ7 34 NJ7 O14 O3 O 0 1 N N N 71.095 58.824 14.153 0.320 0.648 1.947 O14 NJ7 35 NJ7 O18 O4 O 0 1 N N N 72.794 57.646 18.517 3.749 -0.620 -1.342 O18 NJ7 36 NJ7 O19 O5 O 0 1 N N N 73.705 59.782 18.253 5.082 0.257 0.201 O19 NJ7 37 NJ7 O22 O6 O 0 1 N N N 75.683 61.613 18.912 7.682 1.749 -0.740 O22 NJ7 38 NJ7 O27 O7 O 0 1 N N N 73.701 62.611 19.573 9.054 1.197 1.079 O27 NJ7 39 NJ7 O41 O8 O 0 1 N N N 66.499 50.929 11.140 -8.353 -0.967 -1.436 O41 NJ7 40 NJ7 O42 O9 O 0 1 N N N 64.762 49.005 12.096 -9.766 -2.845 0.219 O42 NJ7 41 NJ7 S07 S1 S 0 1 N N N 69.455 54.649 16.211 -2.907 1.207 1.692 S07 NJ7 42 NJ7 H131 H1 H 0 0 N N N 72.274 57.340 14.953 0.684 1.893 0.339 H131 NJ7 43 NJ7 H151 H2 H 0 0 N N N 70.865 57.135 17.032 1.426 0.015 -1.155 H151 NJ7 44 NJ7 H201 H3 H 0 0 N N N 74.617 58.648 19.779 5.982 -0.975 -1.239 H201 NJ7 45 NJ7 H212 H4 H 0 0 N N N 76.333 59.879 18.135 7.064 0.722 -2.450 H212 NJ7 46 NJ7 H211 H5 H 0 0 N N N 76.677 60.158 19.876 5.817 1.750 -1.683 H211 NJ7 47 NJ7 H241 H6 H 0 0 N N N 75.153 62.335 20.892 9.234 0.325 -0.821 H241 NJ7 48 NJ7 H261 H7 H 0 0 N N N 71.538 62.378 20.207 8.355 1.197 3.046 H261 NJ7 49 NJ7 H262 H8 H 0 0 N N N 71.946 61.460 18.718 9.144 -0.311 2.499 H262 NJ7 50 NJ7 H282 H9 H 0 0 N N N 69.409 59.544 15.789 1.186 -1.649 1.391 H282 NJ7 51 NJ7 H281 H10 H 0 0 N N N 68.693 57.945 16.186 0.070 -1.752 0.008 H281 NJ7 52 NJ7 H021 H11 H 0 0 N N N 68.687 49.895 14.367 -5.282 -2.769 0.193 H021 NJ7 53 NJ7 H031 H12 H 0 0 N N N 69.825 51.679 15.932 -3.322 -1.556 1.061 H031 NJ7 54 NJ7 H051 H13 H 0 0 N N N 67.276 54.942 14.063 -5.538 2.087 0.977 H051 NJ7 55 NJ7 H061 H14 H 0 0 N N N 66.120 53.148 12.507 -7.498 0.874 0.109 H061 NJ7 56 NJ7 H112 H15 H 0 0 N N N 71.281 54.246 13.432 -1.084 3.364 -0.273 H112 NJ7 57 NJ7 H111 H16 H 0 0 N N N 71.418 53.320 14.965 -2.767 3.496 0.288 H111 NJ7 58 NJ7 H122 H17 H 0 0 N N N 69.280 56.807 14.614 -0.896 0.664 -1.179 H122 NJ7 59 NJ7 H121 H18 H 0 0 N N N 70.507 56.410 13.364 -1.304 -0.415 0.177 H121 NJ7 60 NJ7 H231 H19 H 0 0 N N N 74.413 60.211 21.401 7.838 -1.410 0.135 H231 NJ7 61 NJ7 H252 H20 H 0 0 N N N 72.218 60.857 21.474 6.826 -0.909 2.296 H252 NJ7 62 NJ7 H251 H21 H 0 0 N N N 72.038 59.822 20.016 6.356 0.745 1.775 H251 NJ7 63 NJ7 H301 H22 H 0 0 N N N 68.795 57.045 18.779 0.806 -2.678 -2.115 H301 NJ7 64 NJ7 H311 H23 H 0 0 N N N 68.424 57.825 21.239 2.357 -4.216 -3.251 H311 NJ7 65 NJ7 H321 H24 H 0 0 N N N 68.624 60.375 21.850 4.465 -4.869 -2.158 H321 NJ7 66 NJ7 H331 H25 H 0 0 N N N 69.205 62.143 19.975 5.021 -3.984 0.071 H331 NJ7 67 NJ7 H341 H26 H 0 0 N N N 69.601 61.356 17.510 3.474 -2.439 1.204 H341 NJ7 68 NJ7 H352 H27 H 0 0 N N N 64.691 50.793 13.090 -8.171 -2.572 1.503 H352 NJ7 69 NJ7 H351 H28 H 0 0 N N N 65.504 49.444 13.953 -9.079 -1.100 1.085 H351 NJ7 70 NJ7 H362 H29 H 0 0 N N N 74.387 51.589 13.821 -2.914 4.778 -4.408 H362 NJ7 71 NJ7 H361 H30 H 0 0 N N N 74.104 52.292 15.450 -2.195 3.150 -4.357 H361 NJ7 72 NJ7 H363 H31 H 0 0 N N N 72.715 51.962 14.360 -3.913 3.377 -3.952 H363 NJ7 73 NJ7 H371 H32 H 0 0 N N N 73.179 55.679 14.137 -1.894 1.987 -2.215 H371 NJ7 74 NJ7 H381 H33 H 0 0 N N N 74.942 53.987 13.866 -1.550 4.471 -2.359 H381 NJ7 75 NJ7 H382 H34 H 0 0 N N N 73.553 53.656 12.776 -3.269 4.698 -1.955 H382 NJ7 76 NJ7 H392 H35 H 0 0 N N N 72.865 55.498 16.599 -4.613 2.772 -1.076 H392 NJ7 77 NJ7 H393 H36 H 0 0 N N N 73.372 53.776 16.534 -4.360 2.071 -2.692 H393 NJ7 78 NJ7 H391 H37 H 0 0 N N N 74.542 55.072 16.114 -3.965 1.123 -1.239 H391 NJ7 79 NJ7 H401 H38 H 0 0 N N N 67.334 49.479 12.347 -7.384 -2.705 -0.879 H401 NJ7 80 NJ7 H161 H39 H 0 0 N N N 71.774 59.928 16.498 2.850 0.706 1.299 H161 NJ7 81 NJ7 H141 H40 H 0 0 N N N 71.653 59.518 14.484 0.066 -0.251 2.195 H141 NJ7 82 NJ7 H411 H41 H 0 0 N N N 67.345 51.196 10.799 -8.667 -0.112 -1.113 H411 NJ7 83 NJ7 H421 H42 H 0 0 N N N 63.924 48.723 12.445 -10.427 -3.062 0.890 H421 NJ7 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 NJ7 O41 C40 SING N N 1 NJ7 O42 C35 SING N N 2 NJ7 C40 C35 SING N N 3 NJ7 C40 C01 SING N N 4 NJ7 C06 C01 DOUB Y N 5 NJ7 C06 C05 SING Y N 6 NJ7 C01 C02 SING Y N 7 NJ7 C38 C36 SING N N 8 NJ7 C38 C37 SING N N 9 NJ7 C05 C04 DOUB Y N 10 NJ7 O14 C13 SING N N 11 NJ7 C02 C03 DOUB Y N 12 NJ7 C12 C13 SING N N 13 NJ7 C12 N10 SING N N 14 NJ7 C11 C37 SING N N 15 NJ7 C11 N10 SING N N 16 NJ7 C37 C39 SING N N 17 NJ7 C13 C15 SING N N 18 NJ7 C04 C03 SING Y N 19 NJ7 C04 S07 SING N N 20 NJ7 N10 S07 SING N N 21 NJ7 S07 O08 DOUB N N 22 NJ7 S07 O09 DOUB N N 23 NJ7 C15 C28 SING N N 24 NJ7 C15 N16 SING N N 25 NJ7 C28 C29 SING N N 26 NJ7 N16 C17 SING N N 27 NJ7 C29 C34 DOUB Y N 28 NJ7 C29 C30 SING Y N 29 NJ7 C17 O19 SING N N 30 NJ7 C17 O18 DOUB N N 31 NJ7 O19 C20 SING N N 32 NJ7 C34 C33 SING Y N 33 NJ7 O22 C21 SING N N 34 NJ7 O22 C24 SING N N 35 NJ7 C30 C31 DOUB Y N 36 NJ7 C21 C20 SING N N 37 NJ7 C20 C23 SING N N 38 NJ7 O27 C26 SING N N 39 NJ7 O27 C24 SING N N 40 NJ7 C26 C25 SING N N 41 NJ7 C33 C32 DOUB Y N 42 NJ7 C24 C23 SING N N 43 NJ7 C23 C25 SING N N 44 NJ7 C31 C32 SING Y N 45 NJ7 C13 H131 SING N N 46 NJ7 C15 H151 SING N N 47 NJ7 C20 H201 SING N N 48 NJ7 C21 H212 SING N N 49 NJ7 C21 H211 SING N N 50 NJ7 C24 H241 SING N N 51 NJ7 C26 H261 SING N N 52 NJ7 C26 H262 SING N N 53 NJ7 C28 H282 SING N N 54 NJ7 C28 H281 SING N N 55 NJ7 C02 H021 SING N N 56 NJ7 C03 H031 SING N N 57 NJ7 C05 H051 SING N N 58 NJ7 C06 H061 SING N N 59 NJ7 C11 H112 SING N N 60 NJ7 C11 H111 SING N N 61 NJ7 C12 H122 SING N N 62 NJ7 C12 H121 SING N N 63 NJ7 C23 H231 SING N N 64 NJ7 C25 H252 SING N N 65 NJ7 C25 H251 SING N N 66 NJ7 C30 H301 SING N N 67 NJ7 C31 H311 SING N N 68 NJ7 C32 H321 SING N N 69 NJ7 C33 H331 SING N N 70 NJ7 C34 H341 SING N N 71 NJ7 C35 H352 SING N N 72 NJ7 C35 H351 SING N N 73 NJ7 C36 H362 SING N N 74 NJ7 C36 H361 SING N N 75 NJ7 C36 H363 SING N N 76 NJ7 C37 H371 SING N N 77 NJ7 C38 H381 SING N N 78 NJ7 C38 H382 SING N N 79 NJ7 C39 H392 SING N N 80 NJ7 C39 H393 SING N N 81 NJ7 C39 H391 SING N N 82 NJ7 C40 H401 SING N N 83 NJ7 N16 H161 SING N N 84 NJ7 O14 H141 SING N N 85 NJ7 O41 H411 SING N N 86 NJ7 O42 H421 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 NJ7 SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O" NJ7 InChI InChI 1.03 "InChI=1S/C30H42N2O9S/c1-3-20(2)16-32(42(37,38)23-11-9-22(10-12-23)27(35)18-33)17-26(34)25(15-21-7-5-4-6-8-21)31-30(36)41-28-19-40-29-24(28)13-14-39-29/h4-12,20,24-29,33-35H,3,13-19H2,1-2H3,(H,31,36)/t20-,24-,25-,26+,27+,28-,29+/m0/s1" NJ7 InChIKey InChI 1.03 ZFBZVUBZCNSMDT-JTBOUOTJSA-N NJ7 SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO" NJ7 SMILES CACTVS 3.385 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO" NJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](CO)O" NJ7 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O" # # 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 NJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" NJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-4-[[4-[(1~{S})-1,2-bis(oxidanyl)ethyl]phenyl]sulfonyl-[(2~{S})-2-methylbutyl]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 NJ7 "Create component" 2019-05-14 RCSB NJ7 "Initial release" 2019-08-21 RCSB ##