data_NJ1 # _chem_comp.id NJ1 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H44 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 620.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJ1 _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 6OY1 _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 NJ1 C13 C1 C 0 1 N N R 70.789 57.562 15.124 0.453 0.952 0.383 C13 NJ1 1 NJ1 C15 C2 C 0 1 N N S 70.484 57.897 16.589 1.482 -0.069 -0.105 C15 NJ1 2 NJ1 C17 C3 C 0 1 N N N 72.447 58.492 18.082 3.912 -0.094 -0.287 C17 NJ1 3 NJ1 C20 C4 C 0 1 N N R 74.328 59.434 19.464 6.274 -0.217 -0.609 C20 NJ1 4 NJ1 C21 C5 C 0 1 N N N 75.412 59.786 19.037 6.734 0.862 -1.614 C21 NJ1 5 NJ1 C24 C6 C 0 1 N N R 74.381 61.633 20.114 8.536 0.615 -0.197 C24 NJ1 6 NJ1 C26 C7 C 0 1 N N N 72.053 61.863 19.644 8.533 0.684 2.155 C26 NJ1 7 NJ1 C28 C8 C 0 1 N N N 69.112 58.572 16.705 1.119 -1.455 0.430 C28 NJ1 8 NJ1 C01 C9 C 0 1 Y N N 66.972 51.299 13.518 -6.388 -1.025 0.134 C01 NJ1 9 NJ1 C02 C10 C 0 1 Y N N 66.480 52.739 13.417 -5.243 -1.644 0.601 C02 NJ1 10 NJ1 C03 C11 C 0 1 Y N N 67.089 53.788 14.335 -4.163 -0.883 1.007 C03 NJ1 11 NJ1 C04 C12 C 0 1 Y N N 68.145 53.311 15.294 -4.228 0.497 0.948 C04 NJ1 12 NJ1 C05 C13 C 0 1 Y N N 68.659 51.892 15.393 -5.373 1.115 0.482 C05 NJ1 13 NJ1 C06 C14 C 0 1 Y N N 68.063 50.852 14.470 -6.453 0.354 0.075 C06 NJ1 14 NJ1 C11 C15 C 0 1 N N N 71.080 54.222 14.505 -1.965 2.899 -0.651 C11 NJ1 15 NJ1 C12 C16 C 0 1 N N N 69.822 56.463 14.622 -0.914 0.629 -0.225 C12 NJ1 16 NJ1 C23 C17 C 0 1 N N S 73.894 60.559 20.553 7.495 -0.423 0.308 C23 NJ1 17 NJ1 C25 C18 C 0 1 N N N 72.316 60.740 20.623 7.160 0.111 1.724 C25 NJ1 18 NJ1 C29 C19 C 0 1 Y N N 68.882 59.030 18.163 2.061 -2.480 -0.149 C29 NJ1 19 NJ1 C30 C20 C 0 1 Y N N 68.500 58.003 19.221 1.751 -3.107 -1.341 C30 NJ1 20 NJ1 C31 C21 C 0 1 Y N N 68.283 58.447 20.666 2.614 -4.047 -1.873 C31 NJ1 21 NJ1 C32 C22 C 0 1 Y N N 68.428 59.918 21.039 3.788 -4.359 -1.212 C32 NJ1 22 NJ1 C33 C23 C 0 1 Y N N 68.802 60.942 19.977 4.098 -3.731 -0.020 C33 NJ1 23 NJ1 C34 C24 C 0 1 Y N N 69.025 60.504 18.531 3.237 -2.788 0.509 C34 NJ1 24 NJ1 C35 C25 C 0 1 N N N 67.577 49.748 11.773 -8.430 -2.209 0.895 C35 NJ1 25 NJ1 C36 C26 C 0 1 N N N 74.396 54.206 16.630 -3.517 5.247 -1.495 C36 NJ1 26 NJ1 C37 C27 C 0 1 N N N 72.276 53.620 15.339 -3.133 2.782 -1.632 C37 NJ1 27 NJ1 C38 C28 C 0 1 N N N 73.159 54.759 15.911 -3.249 4.075 -2.442 C38 NJ1 28 NJ1 C39 C29 C 0 1 N N N 73.068 52.624 14.436 -2.886 1.607 -2.581 C39 NJ1 29 NJ1 C40 C30 C 0 1 N N R 66.378 50.289 12.559 -7.563 -1.855 -0.315 C40 NJ1 30 NJ1 C41 C31 C 0 1 N N N 73.547 53.307 13.138 -3.297 0.303 -1.895 C41 NJ1 31 NJ1 N10 N1 N 0 1 N N N 70.206 55.165 15.303 -1.872 1.673 0.146 N10 NJ1 32 NJ1 N16 N2 N 0 1 N N N 71.492 58.833 17.027 2.812 0.309 0.379 N16 NJ1 33 NJ1 O08 O1 O 0 1 N N N 69.603 53.835 17.521 -3.365 2.752 1.789 O08 NJ1 34 NJ1 O09 O2 O 0 1 N N N 68.080 55.583 16.846 -2.121 0.668 2.386 O09 NJ1 35 NJ1 O14 O3 O 0 1 N N N 70.599 58.664 14.328 0.366 0.896 1.808 O14 NJ1 36 NJ1 O18 O4 O 0 1 N N N 72.431 57.440 18.655 3.801 -0.771 -1.290 O18 NJ1 37 NJ1 O19 O5 O 0 1 N N N 73.358 59.555 18.328 5.134 0.253 0.158 O19 NJ1 38 NJ1 O22 O6 O 0 1 N N N 75.277 61.311 18.961 7.762 1.597 -0.919 O22 NJ1 39 NJ1 O27 O7 O 0 1 N N N 73.145 62.562 19.577 9.113 1.231 0.962 O27 NJ1 40 NJ1 O42 O8 O 0 1 N N N 68.436 50.813 11.392 -9.604 -2.895 0.456 O42 NJ1 41 NJ1 O43 O9 O 0 1 N N N 65.623 50.978 11.645 -7.091 -3.056 -0.930 O43 NJ1 42 NJ1 S07 S1 S 0 1 N N N 68.973 54.513 16.378 -2.851 1.467 1.466 S07 NJ1 43 NJ1 H131 H1 H 0 0 N N N 71.821 57.188 15.050 0.759 1.952 0.076 H131 NJ1 44 NJ1 H151 H2 H 0 0 N N N 70.503 56.979 17.195 1.485 -0.089 -1.195 H151 NJ1 45 NJ1 H201 H3 H 0 0 N N N 74.281 58.437 19.925 6.027 -1.142 -1.130 H201 NJ1 46 NJ1 H211 H4 H 0 0 N N N 75.603 59.356 18.043 7.142 0.396 -2.511 H211 NJ1 47 NJ1 H212 H5 H 0 0 N N N 76.220 59.495 19.724 5.904 1.519 -1.872 H212 NJ1 48 NJ1 H241 H6 H 0 0 N N N 74.937 62.209 20.869 9.295 0.153 -0.829 H241 NJ1 49 NJ1 H261 H7 H 0 0 N N N 71.223 62.490 20.000 8.399 1.458 2.911 H261 NJ1 50 NJ1 H262 H8 H 0 0 N N N 71.804 61.453 18.654 9.171 -0.112 2.539 H262 NJ1 51 NJ1 H282 H9 H 0 0 N N N 69.076 59.445 16.037 1.203 -1.459 1.517 H282 NJ1 52 NJ1 H281 H10 H 0 0 N N N 68.327 57.857 16.417 0.096 -1.699 0.144 H281 NJ1 53 NJ1 H021 H11 H 0 0 N N N 65.713 53.009 12.706 -5.192 -2.722 0.647 H021 NJ1 54 NJ1 H031 H12 H 0 0 N N N 66.779 54.822 14.300 -3.269 -1.366 1.372 H031 NJ1 55 NJ1 H051 H13 H 0 0 N N N 69.430 51.629 16.102 -5.424 2.193 0.436 H051 NJ1 56 NJ1 H061 H14 H 0 0 N N N 68.403 49.827 14.489 -7.348 0.837 -0.289 H061 NJ1 57 NJ1 H112 H15 H 0 0 N N N 70.456 53.392 14.141 -1.037 3.043 -1.205 H112 NJ1 58 NJ1 H111 H16 H 0 0 N N N 71.495 54.772 13.648 -2.129 3.750 0.010 H111 NJ1 59 NJ1 H122 H17 H 0 0 N N N 68.786 56.729 14.880 -0.827 0.584 -1.310 H122 NJ1 60 NJ1 H121 H18 H 0 0 N N N 69.912 56.355 13.531 -1.260 -0.333 0.152 H121 NJ1 61 NJ1 H231 H19 H 0 0 N N N 74.268 60.258 21.542 7.867 -1.447 0.301 H231 NJ1 62 NJ1 H252 H20 H 0 0 N N N 71.996 61.018 21.638 6.847 -0.698 2.384 H252 NJ1 63 NJ1 H251 H21 H 0 0 N N N 71.799 59.819 20.315 6.404 0.894 1.680 H251 NJ1 64 NJ1 H301 H22 H 0 0 N N N 68.383 56.964 18.950 0.834 -2.864 -1.857 H301 NJ1 65 NJ1 H311 H23 H 0 0 N N N 68.027 57.720 21.423 2.372 -4.538 -2.804 H311 NJ1 66 NJ1 H321 H24 H 0 0 N N N 68.265 60.234 22.059 4.462 -5.093 -1.627 H321 NJ1 67 NJ1 H331 H25 H 0 0 N N N 68.910 61.982 20.247 5.015 -3.975 0.496 H331 NJ1 68 NJ1 H341 H26 H 0 0 N N N 69.282 61.231 17.775 3.481 -2.295 1.438 H341 NJ1 69 NJ1 H351 H27 H 0 0 N N N 67.217 49.232 10.871 -7.865 -2.851 1.571 H351 NJ1 70 NJ1 H352 H28 H 0 0 N N N 68.135 49.039 12.403 -8.717 -1.295 1.416 H352 NJ1 71 NJ1 H362 H29 H 0 0 N N N 74.997 55.040 17.021 -3.547 6.175 -2.066 H362 NJ1 72 NJ1 H361 H30 H 0 0 N N N 74.078 53.561 17.462 -4.474 5.098 -0.994 H361 NJ1 73 NJ1 H363 H31 H 0 0 N N N 75.000 53.620 15.922 -2.722 5.302 -0.752 H363 NJ1 74 NJ1 H371 H32 H 0 0 N N N 71.852 53.055 16.182 -4.057 2.615 -1.079 H371 NJ1 75 NJ1 H382 H33 H 0 0 N N N 73.486 55.407 15.084 -4.072 3.986 -3.152 H382 NJ1 76 NJ1 H381 H34 H 0 0 N N N 72.564 55.348 16.625 -2.320 4.250 -2.983 H381 NJ1 77 NJ1 H392 H35 H 0 0 N N N 72.415 51.778 14.176 -3.476 1.742 -3.487 H392 NJ1 78 NJ1 H391 H36 H 0 0 N N N 73.943 52.255 14.991 -1.828 1.564 -2.839 H391 NJ1 79 NJ1 H401 H37 H 0 0 N N N 65.839 49.487 13.085 -8.155 -1.288 -1.033 H401 NJ1 80 NJ1 H411 H38 H 0 0 N N N 74.101 52.581 12.524 -3.015 -0.543 -2.522 H411 NJ1 81 NJ1 H412 H39 H 0 0 N N N 72.677 53.675 12.575 -2.794 0.225 -0.931 H412 NJ1 82 NJ1 H413 H40 H 0 0 N N N 74.205 54.152 13.390 -4.377 0.297 -1.742 H413 NJ1 83 NJ1 H161 H41 H 0 0 N N N 71.539 59.736 16.599 2.901 0.849 1.180 H161 NJ1 84 NJ1 H141 H42 H 0 0 N N N 71.179 59.362 14.609 0.097 0.034 2.152 H141 NJ1 85 NJ1 H421 H43 H 0 0 N N N 69.175 50.466 10.906 -10.201 -3.151 1.172 H421 NJ1 86 NJ1 H431 H44 H 0 0 N N N 64.858 51.341 12.075 -6.555 -3.612 -0.347 H431 NJ1 87 # # 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 NJ1 O42 C35 SING N N 1 NJ1 O43 C40 SING N N 2 NJ1 C35 C40 SING N N 3 NJ1 C40 C01 SING N N 4 NJ1 C41 C39 SING N N 5 NJ1 C02 C01 DOUB Y N 6 NJ1 C02 C03 SING Y N 7 NJ1 C01 C06 SING Y N 8 NJ1 O14 C13 SING N N 9 NJ1 C03 C04 DOUB Y N 10 NJ1 C39 C37 SING N N 11 NJ1 C06 C05 DOUB Y N 12 NJ1 C11 N10 SING N N 13 NJ1 C11 C37 SING N N 14 NJ1 C12 C13 SING N N 15 NJ1 C12 N10 SING N N 16 NJ1 C13 C15 SING N N 17 NJ1 C04 C05 SING Y N 18 NJ1 C04 S07 SING N N 19 NJ1 N10 S07 SING N N 20 NJ1 C37 C38 SING N N 21 NJ1 C38 C36 SING N N 22 NJ1 S07 O09 DOUB N N 23 NJ1 S07 O08 DOUB N N 24 NJ1 C15 C28 SING N N 25 NJ1 C15 N16 SING N N 26 NJ1 C28 C29 SING N N 27 NJ1 N16 C17 SING N N 28 NJ1 C17 O19 SING N N 29 NJ1 C17 O18 DOUB N N 30 NJ1 C29 C34 DOUB Y N 31 NJ1 C29 C30 SING Y N 32 NJ1 O19 C20 SING N N 33 NJ1 C34 C33 SING Y N 34 NJ1 O22 C21 SING N N 35 NJ1 O22 C24 SING N N 36 NJ1 C21 C20 SING N N 37 NJ1 C30 C31 DOUB Y N 38 NJ1 C20 C23 SING N N 39 NJ1 O27 C26 SING N N 40 NJ1 O27 C24 SING N N 41 NJ1 C26 C25 SING N N 42 NJ1 C33 C32 DOUB Y N 43 NJ1 C24 C23 SING N N 44 NJ1 C23 C25 SING N N 45 NJ1 C31 C32 SING Y N 46 NJ1 C13 H131 SING N N 47 NJ1 C15 H151 SING N N 48 NJ1 C20 H201 SING N N 49 NJ1 C21 H211 SING N N 50 NJ1 C21 H212 SING N N 51 NJ1 C24 H241 SING N N 52 NJ1 C26 H261 SING N N 53 NJ1 C26 H262 SING N N 54 NJ1 C28 H282 SING N N 55 NJ1 C28 H281 SING N N 56 NJ1 C02 H021 SING N N 57 NJ1 C03 H031 SING N N 58 NJ1 C05 H051 SING N N 59 NJ1 C06 H061 SING N N 60 NJ1 C11 H112 SING N N 61 NJ1 C11 H111 SING N N 62 NJ1 C12 H122 SING N N 63 NJ1 C12 H121 SING N N 64 NJ1 C23 H231 SING N N 65 NJ1 C25 H252 SING N N 66 NJ1 C25 H251 SING N N 67 NJ1 C30 H301 SING N N 68 NJ1 C31 H311 SING N N 69 NJ1 C32 H321 SING N N 70 NJ1 C33 H331 SING N N 71 NJ1 C34 H341 SING N N 72 NJ1 C35 H351 SING N N 73 NJ1 C35 H352 SING N N 74 NJ1 C36 H362 SING N N 75 NJ1 C36 H361 SING N N 76 NJ1 C36 H363 SING N N 77 NJ1 C37 H371 SING N N 78 NJ1 C38 H382 SING N N 79 NJ1 C38 H381 SING N N 80 NJ1 C39 H392 SING N N 81 NJ1 C39 H391 SING N N 82 NJ1 C40 H401 SING N N 83 NJ1 C41 H411 SING N N 84 NJ1 C41 H412 SING N N 85 NJ1 C41 H413 SING N N 86 NJ1 N16 H161 SING N N 87 NJ1 O14 H141 SING N N 88 NJ1 O42 H421 SING N N 89 NJ1 O43 H431 SING N N 90 # # 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 NJ1 SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(CC)CC)S(c4ccc(cc4)C(CO)O)(=O)=O)O" NJ1 InChI InChI 1.03 "InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28-,29-,30+/m0/s1" NJ1 InChIKey InChI 1.03 MUFRSZQYYJFBJT-YKDYVCSNSA-N NJ1 SMILES_CANONICAL CACTVS 3.385 "CCC(CC)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" NJ1 SMILES CACTVS 3.385 "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO" NJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)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" NJ1 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)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 NJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" NJ1 "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~{R})-1,2-bis(oxidanyl)ethyl]phenyl]sulfonyl-(2-ethylbutyl)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 NJ1 "Create component" 2019-05-14 RCSB NJ1 "Initial release" 2019-08-21 RCSB ##