data_NJA # _chem_comp.id NJA _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-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 NJA _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 6OXR _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 NJA C13 C1 C 0 1 N N N 70.090 56.889 14.063 1.816 -1.991 0.129 C13 NJA 1 NJA C21 C2 C 0 1 N N R 74.191 59.826 19.218 -5.089 0.133 0.708 C21 NJA 2 NJA C22 C3 C 0 1 N N N 75.684 60.429 18.864 -5.415 -0.026 2.209 C22 NJA 3 NJA C24 C4 C 0 1 N N S 73.785 60.567 20.243 -6.026 1.262 0.237 C24 NJA 4 NJA C26 C5 C 0 1 N N N 72.296 60.784 20.319 -5.178 2.511 -0.113 C26 NJA 5 NJA C01 C6 C 0 1 Y N N 66.152 52.350 12.907 4.318 3.379 -0.453 C01 NJA 6 NJA C02 C7 C 0 1 Y N N 65.989 53.868 13.039 4.963 2.720 0.576 C02 NJA 7 NJA C03 C8 C 0 1 Y N N 66.938 54.661 13.945 4.971 1.338 0.614 C03 NJA 8 NJA C04 C9 C 0 1 Y N N 68.037 53.927 14.715 4.334 0.616 -0.377 C04 NJA 9 NJA C05 C10 C 0 1 Y N N 68.213 52.416 14.581 3.688 1.275 -1.406 C05 NJA 10 NJA C06 C11 C 0 1 Y N N 67.257 51.619 13.664 3.680 2.657 -1.444 C06 NJA 11 NJA C11 C12 C 0 1 N N N 71.168 54.598 13.948 3.339 -1.654 2.130 C11 NJA 12 NJA C12 C13 C 0 1 N N N 72.703 54.942 13.976 3.776 -3.062 2.542 C12 NJA 13 NJA C14 C14 C 0 1 N N R 70.964 58.003 14.673 0.839 -0.824 0.285 C14 NJA 14 NJA C16 C15 C 0 1 N N S 70.554 58.301 16.136 -0.558 -1.265 -0.156 C16 NJA 15 NJA C18 C16 C 0 1 N N N 72.476 58.965 17.693 -2.820 -0.475 0.285 C18 NJA 16 NJA C25 C17 C 0 1 N N R 74.385 61.994 19.953 -6.763 1.715 1.528 C25 NJA 17 NJA C27 C18 C 0 1 N N N 72.044 61.908 19.676 -6.125 3.648 0.346 C27 NJA 18 NJA C29 C19 C 0 1 N N N 69.156 58.905 16.216 -0.543 -1.582 -1.653 C29 NJA 19 NJA C30 C20 C 0 1 Y N N 68.887 59.369 17.712 -1.884 -2.133 -2.063 C30 NJA 20 NJA C31 C21 C 0 1 Y N N 68.517 58.332 18.782 -2.119 -3.494 -2.007 C31 NJA 21 NJA C32 C22 C 0 1 Y N N 68.260 58.781 20.231 -3.349 -3.999 -2.383 C32 NJA 22 NJA C33 C23 C 0 1 Y N N 68.373 60.260 20.605 -4.345 -3.143 -2.815 C33 NJA 23 NJA C34 C24 C 0 1 Y N N 68.744 61.303 19.530 -4.111 -1.782 -2.871 C34 NJA 24 NJA C35 C25 C 0 1 Y N N 69.000 60.855 18.087 -2.882 -1.276 -2.490 C35 NJA 25 NJA C36 C26 C 0 1 N N N 64.885 50.233 12.618 3.016 5.400 0.157 C36 NJA 26 NJA C37 C27 C 0 1 N N S 65.223 51.602 12.007 4.303 4.886 -0.491 C37 NJA 27 NJA C39 C28 C 0 1 N N N 73.471 53.936 13.080 4.097 -3.079 4.037 C39 NJA 28 NJA C40 C29 C 0 1 N N N 73.223 54.846 15.415 2.645 -4.052 2.251 C40 NJA 29 NJA N10 N1 N 0 1 N N N 70.413 55.570 14.729 3.119 -1.615 0.682 N10 NJA 30 NJA N17 N2 N 0 1 N N N 71.466 59.286 16.646 -1.515 -0.188 0.105 N17 NJA 31 NJA O08 O1 O 0 1 N N N 68.436 55.971 16.489 3.980 -1.585 -1.630 O08 NJA 32 NJA O09 O2 O 0 1 N N N 69.765 54.113 16.875 5.557 -1.522 0.308 O09 NJA 33 NJA O15 O3 O 0 1 N N N 70.833 59.147 13.933 1.271 0.271 -0.525 O15 NJA 34 NJA O19 O4 O 0 1 N N N 72.519 57.871 18.215 -3.202 -1.627 0.229 O19 NJA 35 NJA O20 O5 O 0 1 N N N 73.375 60.013 18.057 -3.700 0.516 0.525 O20 NJA 36 NJA O23 O6 O 0 1 N N N 75.535 61.751 18.916 -5.926 1.260 2.613 O23 NJA 37 NJA O28 O7 O 0 1 N N N 73.454 62.682 19.442 -6.783 3.149 1.520 O28 NJA 38 NJA O38 O8 O 0 1 N N N 65.873 51.425 10.765 4.363 5.329 -1.848 O38 NJA 39 NJA S07 S1 S 0 1 N N N 69.178 54.915 15.791 4.344 -1.145 -0.329 S07 NJA 40 NJA H131 H1 H 0 0 N N N 69.028 57.129 14.221 1.432 -2.861 0.662 H131 NJA 41 NJA H132 H2 H 0 0 N N N 70.292 56.814 12.984 1.926 -2.233 -0.928 H132 NJA 42 NJA H211 H3 H 0 0 N N N 74.295 58.760 19.469 -5.303 -0.791 0.170 H211 NJA 43 NJA H221 H4 H 0 0 N N N 76.002 60.114 17.859 -6.172 -0.798 2.353 H221 NJA 44 NJA H222 H5 H 0 0 N N N 76.424 60.092 19.605 -4.513 -0.269 2.770 H222 NJA 45 NJA H241 H6 H 0 0 N N N 74.164 60.205 21.210 -6.692 0.956 -0.570 H241 NJA 46 NJA H261 H7 H 0 0 N N N 71.978 60.868 21.369 -4.246 2.524 0.452 H261 NJA 47 NJA H262 H8 H 0 0 N N N 71.766 59.947 19.841 -4.986 2.568 -1.184 H262 NJA 48 NJA H021 H9 H 0 0 N N N 65.208 54.378 12.495 5.462 3.284 1.351 H021 NJA 49 NJA H031 H10 H 0 0 N N N 66.831 55.732 14.039 5.477 0.823 1.418 H031 NJA 50 NJA H051 H11 H 0 0 N N N 68.998 51.909 15.122 3.191 0.711 -2.181 H051 NJA 51 NJA H061 H12 H 0 0 N N N 67.371 50.550 13.560 3.176 3.172 -2.248 H061 NJA 52 NJA H112 H13 H 0 0 N N N 70.812 54.615 12.907 2.414 -1.396 2.645 H112 NJA 53 NJA H111 H14 H 0 0 N N N 71.014 53.595 14.372 4.116 -0.939 2.399 H111 NJA 54 NJA H121 H15 H 0 0 N N N 72.852 55.963 13.594 4.662 -3.347 1.976 H121 NJA 55 NJA H141 H16 H 0 0 N N N 72.009 57.659 14.673 0.809 -0.513 1.330 H141 NJA 56 NJA H161 H17 H 0 0 N N N 70.597 57.375 16.728 -0.851 -2.155 0.401 H161 NJA 57 NJA H251 H18 H 0 0 N N N 74.806 62.411 20.880 -7.768 1.298 1.589 H251 NJA 58 NJA H272 H19 H 0 0 N N N 71.368 62.537 20.275 -5.553 4.547 0.576 H272 NJA 59 NJA H271 H20 H 0 0 N N N 71.575 61.686 18.706 -6.866 3.859 -0.426 H271 NJA 60 NJA H291 H21 H 0 0 N N N 69.088 59.771 15.542 -0.337 -0.671 -2.215 H291 NJA 61 NJA H292 H22 H 0 0 N N N 68.410 58.152 15.922 0.232 -2.320 -1.860 H292 NJA 62 NJA H311 H23 H 0 0 N N N 68.437 57.288 18.518 -1.341 -4.163 -1.670 H311 NJA 63 NJA H321 H24 H 0 0 N N N 68.000 58.052 20.984 -3.533 -5.063 -2.340 H321 NJA 64 NJA H331 H25 H 0 0 N N N 68.193 60.574 21.622 -5.307 -3.538 -3.109 H331 NJA 65 NJA H341 H26 H 0 0 N N N 68.823 62.347 19.794 -4.889 -1.114 -3.208 H341 NJA 66 NJA H351 H27 H 0 0 N N N 69.260 61.584 17.333 -2.700 -0.213 -2.530 H351 NJA 67 NJA H363 H28 H 0 0 N N N 64.379 50.377 13.584 2.971 5.062 1.193 H363 NJA 68 NJA H362 H29 H 0 0 N N N 64.222 49.681 11.936 3.006 6.490 0.130 H362 NJA 69 NJA H361 H30 H 0 0 N N N 65.812 49.661 12.771 2.155 5.015 -0.389 H361 NJA 70 NJA H371 H31 H 0 0 N N N 64.293 52.176 11.880 5.164 5.271 0.056 H371 NJA 71 NJA H392 H32 H 0 0 N N N 74.545 54.174 13.098 3.210 -2.794 4.603 H392 NJA 72 NJA H391 H33 H 0 0 N N N 73.316 52.915 13.459 4.408 -4.082 4.330 H391 NJA 73 NJA H393 H34 H 0 0 N N N 73.097 54.005 12.048 4.902 -2.374 4.244 H393 NJA 74 NJA H402 H35 H 0 0 N N N 72.678 55.560 16.051 1.723 -3.695 2.710 H402 NJA 75 NJA H401 H36 H 0 0 N N N 73.067 53.825 15.794 2.506 -4.138 1.174 H401 NJA 76 NJA H403 H37 H 0 0 N N N 74.297 55.084 15.433 2.902 -5.027 2.664 H403 NJA 77 NJA H171 H38 H 0 0 N N N 71.422 60.218 16.287 -1.211 0.732 0.149 H171 NJA 78 NJA H151 H39 H 0 0 N N N 71.372 59.832 14.310 1.245 0.092 -1.475 H151 NJA 79 NJA H381 H40 H 0 0 N N N 66.080 52.274 10.392 3.626 5.023 -2.394 H381 NJA 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 NJA O38 C37 SING N N 1 NJA C37 C36 SING N N 2 NJA C37 C01 SING N N 3 NJA C01 C02 DOUB Y N 4 NJA C01 C06 SING Y N 5 NJA C02 C03 SING Y N 6 NJA C39 C12 SING N N 7 NJA C06 C05 DOUB Y N 8 NJA O15 C14 SING N N 9 NJA C03 C04 DOUB Y N 10 NJA C11 C12 SING N N 11 NJA C11 N10 SING N N 12 NJA C12 C40 SING N N 13 NJA C13 C14 SING N N 14 NJA C13 N10 SING N N 15 NJA C05 C04 SING Y N 16 NJA C14 C16 SING N N 17 NJA C04 S07 SING N N 18 NJA N10 S07 SING N N 19 NJA S07 O08 DOUB N N 20 NJA S07 O09 DOUB N N 21 NJA C16 C29 SING N N 22 NJA C16 N17 SING N N 23 NJA C29 C30 SING N N 24 NJA N17 C18 SING N N 25 NJA C18 O20 SING N N 26 NJA C18 O19 DOUB N N 27 NJA C30 C35 DOUB Y N 28 NJA C30 C31 SING Y N 29 NJA O20 C21 SING N N 30 NJA C35 C34 SING Y N 31 NJA C31 C32 DOUB Y N 32 NJA C22 O23 SING N N 33 NJA C22 C21 SING N N 34 NJA O23 C25 SING N N 35 NJA C21 C24 SING N N 36 NJA O28 C27 SING N N 37 NJA O28 C25 SING N N 38 NJA C34 C33 DOUB Y N 39 NJA C27 C26 SING N N 40 NJA C25 C24 SING N N 41 NJA C32 C33 SING Y N 42 NJA C24 C26 SING N N 43 NJA C13 H131 SING N N 44 NJA C13 H132 SING N N 45 NJA C21 H211 SING N N 46 NJA C22 H221 SING N N 47 NJA C22 H222 SING N N 48 NJA C24 H241 SING N N 49 NJA C26 H261 SING N N 50 NJA C26 H262 SING N N 51 NJA C02 H021 SING N N 52 NJA C03 H031 SING N N 53 NJA C05 H051 SING N N 54 NJA C06 H061 SING N N 55 NJA C11 H112 SING N N 56 NJA C11 H111 SING N N 57 NJA C12 H121 SING N N 58 NJA C14 H141 SING N N 59 NJA C16 H161 SING N N 60 NJA C25 H251 SING N N 61 NJA C27 H272 SING N N 62 NJA C27 H271 SING N N 63 NJA C29 H291 SING N N 64 NJA C29 H292 SING N N 65 NJA C31 H311 SING N N 66 NJA C32 H321 SING N N 67 NJA C33 H331 SING N N 68 NJA C34 H341 SING N N 69 NJA C35 H351 SING N N 70 NJA C36 H363 SING N N 71 NJA C36 H362 SING N N 72 NJA C36 H361 SING N N 73 NJA C37 H371 SING N N 74 NJA C39 H392 SING N N 75 NJA C39 H391 SING N N 76 NJA C39 H393 SING N N 77 NJA C40 H402 SING N N 78 NJA C40 H401 SING N N 79 NJA C40 H403 SING N N 80 NJA N17 H171 SING N N 81 NJA O15 H151 SING N N 82 NJA O38 H381 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 NJA SMILES ACDLabs 12.01 "C(C(C(Cc1ccccc1)NC(OC3C2CCOC2OC3)=O)O)N(CC(C)C)S(c4ccc(cc4)C(C)O)(=O)=O" NJA 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+/m0/s1" NJA InChIKey InChI 1.03 NNSKRYOPSCFRHX-QKULBLGOSA-N NJA 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" NJA 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" NJA 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" NJA 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 NJA "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" NJA "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~{S})-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 NJA "Create component" 2019-05-14 RCSB NJA "Initial release" 2019-08-21 RCSB ##