data_NJ4 # _chem_comp.id NJ4 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}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 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 576.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJ4 _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 6OXS _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 NJ4 C13 C1 C 0 1 N N N 73.462 55.183 15.277 -2.432 4.037 2.421 C13 NJ4 1 NJ4 C15 C2 C 0 1 N N N 70.274 57.224 14.007 -1.587 2.079 0.168 C15 NJ4 2 NJ4 C20 C3 C 0 1 N N N 72.719 59.189 17.619 2.949 0.289 0.343 C20 NJ4 3 NJ4 C24 C4 C 0 1 N N N 75.873 60.783 18.819 5.414 -0.432 2.316 C24 NJ4 4 NJ4 C26 C5 C 0 1 N N S 73.914 60.903 20.132 6.060 -1.689 0.388 C26 NJ4 5 NJ4 C28 C6 C 0 1 N N N 72.424 61.125 20.105 5.386 -2.465 -0.760 C28 NJ4 6 NJ4 C01 C7 C 0 1 Y N N 66.630 52.341 12.989 -4.266 -3.141 -0.843 C01 NJ4 7 NJ4 C02 C8 C 0 1 Y N N 66.454 53.876 12.875 -4.956 -2.515 0.178 C02 NJ4 8 NJ4 C03 C9 C 0 1 Y N N 67.331 54.797 13.722 -4.913 -1.139 0.300 C03 NJ4 9 NJ4 C04 C10 C 0 1 Y N N 68.360 54.163 14.666 -4.179 -0.388 -0.599 C04 NJ4 10 NJ4 C05 C11 C 0 1 Y N N 68.544 52.641 14.772 -3.489 -1.014 -1.621 C05 NJ4 11 NJ4 C06 C12 C 0 1 Y N N 67.667 51.723 13.922 -3.533 -2.390 -1.742 C06 NJ4 12 NJ4 C11 C13 C 0 1 N N N 71.399 54.936 13.805 -3.208 1.686 2.081 C11 NJ4 13 NJ4 C12 C14 C 0 1 N N N 72.907 55.259 13.824 -3.619 3.081 2.557 C12 NJ4 14 NJ4 C14 C15 C 0 1 N N N 73.635 54.234 12.948 -4.053 3.012 4.023 C14 NJ4 15 NJ4 C16 C16 C 0 1 N N R 71.161 58.321 14.612 -0.682 0.847 0.228 C16 NJ4 16 NJ4 C18 C17 C 0 1 N N S 70.762 58.585 16.070 0.756 1.255 -0.098 C18 NJ4 17 NJ4 C23 C18 C 0 1 N N R 74.390 60.134 19.158 5.159 -0.494 0.789 C23 NJ4 18 NJ4 C27 C19 C 0 1 N N R 74.536 62.342 19.857 5.945 -2.619 1.628 C27 NJ4 19 NJ4 C29 C20 C 0 1 N N N 72.226 62.207 19.374 5.010 -3.822 -0.128 C29 NJ4 20 NJ4 C31 C21 C 0 1 N N N 69.380 59.216 16.181 0.832 1.743 -1.546 C31 NJ4 21 NJ4 C32 C22 C 0 1 Y N N 69.139 59.625 17.658 2.219 2.259 -1.830 C32 NJ4 22 NJ4 C33 C23 C 0 1 Y N N 69.156 61.131 18.041 3.190 1.401 -2.312 C33 NJ4 23 NJ4 C34 C24 C 0 1 Y N N 68.919 61.552 19.499 4.463 1.874 -2.573 C34 NJ4 24 NJ4 C35 C25 C 0 1 Y N N 68.664 60.475 20.578 4.764 3.205 -2.352 C35 NJ4 25 NJ4 C36 C26 C 0 1 Y N N 68.647 58.971 20.191 3.792 4.063 -1.871 C36 NJ4 26 NJ4 C37 C27 C 0 1 Y N N 68.884 58.549 18.729 2.518 3.591 -1.615 C37 NJ4 27 NJ4 C38 C28 C 0 1 N N N 64.271 51.738 12.393 -3.333 -5.267 0.027 C38 NJ4 28 NJ4 C40 C29 C 0 1 N N R 65.740 51.411 12.115 -4.308 -4.642 -0.971 C40 NJ4 29 NJ4 N10 N1 N 0 1 N N N 70.638 55.913 14.635 -2.927 1.724 0.643 N10 NJ4 30 NJ4 N19 N2 N 0 1 N N N 71.694 59.552 16.614 1.642 0.101 0.075 N19 NJ4 31 NJ4 O08 O1 O 0 1 N N N 68.680 56.288 16.366 -3.687 1.867 -1.700 O08 NJ4 32 NJ4 O09 O2 O 0 1 N N N 70.060 54.454 16.770 -5.348 1.754 0.164 O09 NJ4 33 NJ4 O17 O3 O 0 1 N N N 71.061 59.481 13.866 -1.131 -0.120 -0.724 O17 NJ4 34 NJ4 O21 O4 O 0 1 N N N 72.775 58.113 18.113 3.393 1.416 0.441 O21 NJ4 35 NJ4 O22 O5 O 0 1 N N N 73.625 60.239 17.954 3.763 -0.771 0.502 O22 NJ4 36 NJ4 O25 O6 O 0 1 N N N 75.644 62.104 18.779 5.538 -1.800 2.732 O25 NJ4 37 NJ4 O30 O7 O 0 1 N N N 73.615 63.072 19.408 4.867 -3.526 1.313 O30 NJ4 38 NJ4 O39 O8 O 0 1 N N N 66.072 51.673 10.796 -5.632 -5.106 -0.699 O39 NJ4 39 NJ4 S07 S1 S 0 1 N N N 69.451 55.242 15.702 -4.123 1.366 -0.444 S07 NJ4 40 NJ4 H132 H1 H 0 0 N N N 72.941 55.918 15.908 -2.217 4.200 1.365 H132 NJ4 41 NJ4 H133 H2 H 0 0 N N N 73.298 54.173 15.680 -2.676 4.988 2.893 H133 NJ4 42 NJ4 H131 H3 H 0 0 N N N 74.539 55.404 15.270 -1.558 3.603 2.907 H131 NJ4 43 NJ4 H152 H4 H 0 0 N N N 69.216 57.450 14.208 -1.174 2.865 0.800 H152 NJ4 44 NJ4 H151 H5 H 0 0 N N N 70.438 57.172 12.920 -1.649 2.435 -0.860 H151 NJ4 45 NJ4 H242 H6 H 0 0 N N N 76.247 60.421 17.850 6.336 0.112 2.524 H242 NJ4 46 NJ4 H241 H7 H 0 0 N N N 76.599 60.535 19.608 4.573 0.044 2.821 H241 NJ4 47 NJ4 H261 H8 H 0 0 N N N 74.226 60.566 21.132 7.085 -1.396 0.161 H261 NJ4 48 NJ4 H281 H9 H 0 0 N N N 72.043 61.279 21.125 4.492 -1.942 -1.101 H281 NJ4 49 NJ4 H282 H10 H 0 0 N N N 71.918 60.260 19.651 6.082 -2.606 -1.587 H282 NJ4 50 NJ4 H021 H11 H 0 0 N N N 65.718 54.291 12.203 -5.530 -3.101 0.881 H021 NJ4 51 NJ4 H031 H12 H 0 0 N N N 67.229 55.870 13.657 -5.453 -0.650 1.097 H031 NJ4 52 NJ4 H051 H13 H 0 0 N N N 69.284 52.225 15.439 -2.916 -0.427 -2.324 H051 NJ4 53 NJ4 H061 H14 H 0 0 N N N 67.780 50.651 13.981 -2.993 -2.879 -2.540 H061 NJ4 54 NJ4 H111 H15 H 0 0 N N N 71.033 54.981 12.769 -2.315 1.368 2.618 H111 NJ4 55 NJ4 H112 H16 H 0 0 N N N 71.242 53.923 14.205 -4.018 0.983 2.274 H112 NJ4 56 NJ4 H121 H17 H 0 0 N N N 73.071 56.270 13.424 -4.449 3.443 1.949 H121 NJ4 57 NJ4 H142 H18 H 0 0 N N N 74.714 54.450 12.950 -3.223 2.651 4.630 H142 NJ4 58 NJ4 H143 H19 H 0 0 N N N 73.462 53.223 13.346 -4.345 4.006 4.362 H143 NJ4 59 NJ4 H141 H20 H 0 0 N N N 73.251 54.293 11.919 -4.898 2.331 4.120 H141 NJ4 60 NJ4 H161 H21 H 0 0 N N N 72.200 57.958 14.606 -0.720 0.417 1.229 H161 NJ4 61 NJ4 H181 H22 H 0 0 N N N 70.792 57.645 16.640 1.067 2.056 0.572 H181 NJ4 62 NJ4 H231 H23 H 0 0 N N N 74.528 59.085 19.459 5.484 0.424 0.299 H231 NJ4 63 NJ4 H271 H24 H 0 0 N N N 75.001 62.715 20.782 6.876 -3.150 1.824 H271 NJ4 64 NJ4 H291 H25 H 0 0 N N N 71.401 62.801 19.795 4.066 -4.182 -0.537 H291 NJ4 65 NJ4 H292 H26 H 0 0 N N N 71.983 61.924 18.339 5.798 -4.558 -0.287 H292 NJ4 66 NJ4 H312 H27 H 0 0 N N N 69.326 60.106 15.537 0.606 0.916 -2.220 H312 NJ4 67 NJ4 H311 H28 H 0 0 N N N 68.615 58.490 15.868 0.108 2.543 -1.698 H311 NJ4 68 NJ4 H331 H29 H 0 0 N N N 69.334 61.880 17.284 2.955 0.361 -2.484 H331 NJ4 69 NJ4 H341 H30 H 0 0 N N N 68.930 62.598 19.769 5.222 1.204 -2.948 H341 NJ4 70 NJ4 H351 H31 H 0 0 N N N 68.497 60.769 21.604 5.758 3.575 -2.555 H351 NJ4 71 NJ4 H361 H32 H 0 0 N N N 68.469 58.221 20.947 4.027 5.103 -1.698 H361 NJ4 72 NJ4 H371 H33 H 0 0 N N N 68.871 57.504 18.457 1.758 4.262 -1.243 H371 NJ4 73 NJ4 H382 H34 H 0 0 N N N 64.039 51.520 13.446 -3.617 -4.981 1.040 H382 NJ4 74 NJ4 H381 H35 H 0 0 N N N 64.088 52.804 12.191 -3.363 -6.352 -0.066 H381 NJ4 75 NJ4 H383 H36 H 0 0 N N N 63.630 51.126 11.742 -2.323 -4.912 -0.180 H383 NJ4 76 NJ4 H401 H37 H 0 0 N N N 65.940 50.363 12.383 -4.024 -4.927 -1.984 H401 NJ4 77 NJ4 H191 H38 H 0 0 N N N 71.643 60.500 16.299 1.287 -0.799 -0.003 H191 NJ4 78 NJ4 H171 H39 H 0 0 N N N 71.613 60.153 14.249 -1.071 0.175 -1.643 H171 NJ4 79 NJ4 H391 H40 H 0 0 N N N 66.987 51.462 10.651 -5.951 -4.887 0.187 H391 NJ4 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 NJ4 O39 C40 SING N N 1 NJ4 C40 C38 SING N N 2 NJ4 C40 C01 SING N N 3 NJ4 C02 C01 DOUB Y N 4 NJ4 C02 C03 SING Y N 5 NJ4 C14 C12 SING N N 6 NJ4 C01 C06 SING Y N 7 NJ4 C03 C04 DOUB Y N 8 NJ4 C11 C12 SING N N 9 NJ4 C11 N10 SING N N 10 NJ4 C12 C13 SING N N 11 NJ4 O17 C16 SING N N 12 NJ4 C06 C05 DOUB Y N 13 NJ4 C15 C16 SING N N 14 NJ4 C15 N10 SING N N 15 NJ4 C16 C18 SING N N 16 NJ4 N10 S07 SING N N 17 NJ4 C04 C05 SING Y N 18 NJ4 C04 S07 SING N N 19 NJ4 S07 O08 DOUB N N 20 NJ4 S07 O09 DOUB N N 21 NJ4 C18 C31 SING N N 22 NJ4 C18 N19 SING N N 23 NJ4 C31 C32 SING N N 24 NJ4 N19 C20 SING N N 25 NJ4 C20 O22 SING N N 26 NJ4 C20 O21 DOUB N N 27 NJ4 C32 C33 DOUB Y N 28 NJ4 C32 C37 SING Y N 29 NJ4 O22 C23 SING N N 30 NJ4 C33 C34 SING Y N 31 NJ4 C37 C36 DOUB Y N 32 NJ4 O25 C24 SING N N 33 NJ4 O25 C27 SING N N 34 NJ4 C24 C23 SING N N 35 NJ4 C23 C26 SING N N 36 NJ4 C29 O30 SING N N 37 NJ4 C29 C28 SING N N 38 NJ4 O30 C27 SING N N 39 NJ4 C34 C35 DOUB Y N 40 NJ4 C27 C26 SING N N 41 NJ4 C28 C26 SING N N 42 NJ4 C36 C35 SING Y N 43 NJ4 C13 H132 SING N N 44 NJ4 C13 H133 SING N N 45 NJ4 C13 H131 SING N N 46 NJ4 C15 H152 SING N N 47 NJ4 C15 H151 SING N N 48 NJ4 C24 H242 SING N N 49 NJ4 C24 H241 SING N N 50 NJ4 C26 H261 SING N N 51 NJ4 C28 H281 SING N N 52 NJ4 C28 H282 SING N N 53 NJ4 C02 H021 SING N N 54 NJ4 C03 H031 SING N N 55 NJ4 C05 H051 SING N N 56 NJ4 C06 H061 SING N N 57 NJ4 C11 H111 SING N N 58 NJ4 C11 H112 SING N N 59 NJ4 C12 H121 SING N N 60 NJ4 C14 H142 SING N N 61 NJ4 C14 H143 SING N N 62 NJ4 C14 H141 SING N N 63 NJ4 C16 H161 SING N N 64 NJ4 C18 H181 SING N N 65 NJ4 C23 H231 SING N N 66 NJ4 C27 H271 SING N N 67 NJ4 C29 H291 SING N N 68 NJ4 C29 H292 SING N N 69 NJ4 C31 H312 SING N N 70 NJ4 C31 H311 SING N N 71 NJ4 C33 H331 SING N N 72 NJ4 C34 H341 SING N N 73 NJ4 C35 H351 SING N N 74 NJ4 C36 H361 SING N N 75 NJ4 C37 H371 SING N N 76 NJ4 C38 H382 SING N N 77 NJ4 C38 H381 SING N N 78 NJ4 C38 H383 SING N N 79 NJ4 C40 H401 SING N N 80 NJ4 N19 H191 SING N N 81 NJ4 O17 H171 SING N N 82 NJ4 O39 H391 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 NJ4 SMILES ACDLabs 12.01 "CC(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)C" NJ4 InChI InChI 1.03 "InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24+,25+,26-,27+,28-/m1/s1" NJ4 InChIKey InChI 1.03 NNSKRYOPSCFRHX-PHMAWBAJSA-N NJ4 SMILES_CANONICAL CACTVS 3.385 "CC(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](C)O" NJ4 SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O" NJ4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O" NJ4 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)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 NJ4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" NJ4 "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-[2-methylpropyl-[4-[(1~{R})-1-oxidanylethyl]phenyl]sulfonyl-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 NJ4 "Create component" 2019-05-14 RCSB NJ4 "Initial release" 2019-08-21 RCSB ##