data_NE7 # _chem_comp.id NE7 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 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 590.728 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NE7 _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 6OXU _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 NE7 C13 C1 C 0 1 N N R 71.104 57.561 14.901 -0.101 0.795 -0.531 C13 NE7 1 NE7 C15 C2 C 0 1 N N S 70.716 57.860 16.342 -1.171 -0.121 0.065 C15 NE7 2 NE7 C17 C3 C 0 1 N N N 72.674 58.400 17.920 -3.596 -0.008 0.275 C17 NE7 3 NE7 C20 C4 C 0 1 N N R 74.511 59.343 19.356 -5.956 0.019 0.633 C20 NE7 4 NE7 C21 C5 C 0 1 N N N 75.653 59.778 18.981 -6.347 1.211 1.533 C21 NE7 5 NE7 C24 C6 C 0 1 N N R 74.646 61.677 19.913 -8.181 0.919 0.167 C24 NE7 6 NE7 C26 C7 C 0 1 N N N 72.354 61.779 19.460 -8.212 0.762 -2.181 C26 NE7 7 NE7 C28 C8 C 0 1 N N N 69.368 58.583 16.374 -0.885 -1.569 -0.338 C28 NE7 8 NE7 C01 C9 C 0 1 Y N N 66.768 51.569 13.431 6.732 -1.341 -0.144 C01 NE7 9 NE7 C02 C10 C 0 1 Y N N 67.821 50.974 14.352 5.535 -1.977 -0.416 C02 NE7 10 NE7 C03 C11 C 0 1 Y N N 68.617 51.933 15.206 4.459 -1.250 -0.889 C03 NE7 11 NE7 C04 C12 C 0 1 Y N N 68.364 53.427 15.072 4.579 0.112 -1.091 C04 NE7 12 NE7 C05 C13 C 0 1 Y N N 67.327 54.044 14.146 5.776 0.748 -0.819 C05 NE7 13 NE7 C06 C14 C 0 1 Y N N 66.525 53.072 13.302 6.852 0.022 -0.345 C06 NE7 14 NE7 C11 C15 C 0 1 N N N 71.345 54.122 14.304 2.424 2.709 0.283 C11 NE7 15 NE7 C12 C16 C 0 1 N N N 70.189 56.446 14.335 1.257 0.464 0.090 C12 NE7 16 NE7 C23 C17 C 0 1 N N S 74.022 60.361 20.419 -7.199 -0.213 -0.247 C23 NE7 17 NE7 C25 C18 C 0 1 N N N 72.665 60.530 20.447 -6.861 0.165 -1.711 C25 NE7 18 NE7 C29 C19 C 0 1 Y N N 69.145 59.029 17.836 -1.865 -2.485 0.348 C29 NE7 19 NE7 C30 C20 C 0 1 Y N N 68.790 57.975 18.869 -1.568 -3.010 1.592 C30 NE7 20 NE7 C31 C21 C 0 1 Y N N 68.574 58.378 20.328 -2.467 -3.850 2.221 C31 NE7 21 NE7 C32 C22 C 0 1 Y N N 68.713 59.837 20.733 -3.665 -4.165 1.606 C32 NE7 22 NE7 C33 C23 C 0 1 Y N N 69.082 60.894 19.688 -3.963 -3.640 0.363 C33 NE7 23 NE7 C34 C24 C 0 1 Y N N 69.282 60.493 18.232 -3.065 -2.796 -0.264 C34 NE7 24 NE7 C35 C25 C 0 1 N N N 64.475 50.994 12.686 8.869 -2.431 -0.770 C35 NE7 25 NE7 C36 C26 C 0 1 N N N 73.640 52.070 14.065 3.329 3.569 3.923 C36 NE7 26 NE7 C37 C27 C 0 1 N N S 72.840 54.471 14.311 2.915 2.479 1.714 C37 NE7 27 NE7 C38 C28 C 0 1 N N N 73.536 53.455 13.391 2.959 3.814 2.459 C38 NE7 28 NE7 C39 C29 C 0 1 N N N 73.418 54.474 15.730 4.317 1.867 1.680 C39 NE7 29 NE7 C40 C30 C 0 1 N N R 65.955 50.656 12.546 7.904 -2.132 0.378 C40 NE7 30 NE7 N10 N1 N 0 1 N N N 70.556 55.170 15.014 2.260 1.418 -0.391 N10 NE7 31 NE7 N16 N2 N 0 1 N N N 71.693 58.788 16.896 -2.489 0.274 -0.440 N16 NE7 32 NE7 O08 O1 O 0 1 N N N 68.528 55.619 16.593 3.733 2.266 -2.180 O08 NE7 33 NE7 O09 O2 O 0 1 N N N 69.921 53.788 17.166 2.445 0.148 -2.498 O09 NE7 34 NE7 O14 O3 O 0 1 N N N 70.958 58.735 14.171 -0.039 0.599 -1.945 O14 NE7 35 NE7 O18 O4 O 0 1 N N N 72.684 57.326 18.466 -3.502 -0.590 1.337 O18 NE7 36 NE7 O19 O5 O 0 1 N N N 73.610 59.445 18.172 -4.807 0.355 -0.189 O19 NE7 37 NE7 O22 O6 O 0 1 N N N 75.425 61.397 18.908 -7.349 1.926 0.782 O22 NE7 38 NE7 O27 O7 O 0 1 N N N 73.416 62.563 19.505 -8.745 1.449 -1.040 O27 NE7 39 NE7 O41 O8 O 0 1 N N N 66.374 50.950 11.254 8.580 -1.374 1.384 O41 NE7 40 NE7 S07 S1 S 0 1 N N N 69.348 54.544 16.069 3.207 1.038 -1.695 S07 NE7 41 NE7 H131 H1 H 0 0 N N N 72.146 57.209 14.875 -0.354 1.834 -0.319 H131 NE7 42 NE7 H151 H2 H 0 0 N N N 70.666 56.931 16.928 -1.158 -0.037 1.151 H151 NE7 43 NE7 H201 H3 H 0 0 N N N 74.513 58.324 19.771 -5.746 -0.863 1.238 H201 NE7 44 NE7 H212 H4 H 0 0 N N N 75.926 59.373 17.996 -6.763 0.854 2.476 H212 NE7 45 NE7 H211 H5 H 0 0 N N N 76.433 59.521 19.712 -5.482 1.848 1.718 H211 NE7 46 NE7 H241 H6 H 0 0 N N N 75.177 62.167 20.742 -8.951 0.559 0.849 H241 NE7 47 NE7 H262 H7 H 0 0 N N N 71.463 62.324 19.806 -8.071 1.456 -3.009 H262 NE7 48 NE7 H261 H8 H 0 0 N N N 72.189 61.421 18.433 -8.875 -0.052 -2.477 H261 NE7 49 NE7 H282 H9 H 0 0 N N N 69.390 59.459 15.709 -0.985 -1.673 -1.418 H282 NE7 50 NE7 H281 H10 H 0 0 N N N 68.564 57.902 16.057 0.130 -1.835 -0.041 H281 NE7 51 NE7 H021 H11 H 0 0 N N N 67.993 49.909 14.394 5.441 -3.041 -0.259 H021 NE7 52 NE7 H031 H12 H 0 0 N N N 69.355 51.563 15.902 3.524 -1.747 -1.102 H031 NE7 53 NE7 H051 H13 H 0 0 N N N 67.171 55.111 14.093 5.870 1.812 -0.976 H051 NE7 54 NE7 H061 H14 H 0 0 N N N 65.783 53.442 12.610 7.787 0.518 -0.132 H061 NE7 55 NE7 H112 H15 H 0 0 N N N 70.996 54.050 13.263 1.468 3.231 0.306 H112 NE7 56 NE7 H111 H16 H 0 0 N N N 71.197 53.155 14.808 3.154 3.311 -0.259 H111 NE7 57 NE7 H122 H17 H 0 0 N N N 69.135 56.688 14.537 1.186 0.528 1.176 H122 NE7 58 NE7 H121 H18 H 0 0 N N N 70.342 56.350 13.250 1.551 -0.546 -0.196 H121 NE7 59 NE7 H231 H19 H 0 0 N N N 74.438 60.102 21.404 -7.621 -1.212 -0.136 H231 NE7 60 NE7 H252 H20 H 0 0 N N N 72.328 60.757 21.469 -6.598 -0.718 -2.294 H252 NE7 61 NE7 H251 H21 H 0 0 N N N 72.159 59.622 20.087 -6.067 0.910 -1.751 H251 NE7 62 NE7 H301 H22 H 0 0 N N N 68.690 56.941 18.574 -0.632 -2.764 2.072 H301 NE7 63 NE7 H311 H23 H 0 0 N N N 68.324 57.631 21.067 -2.234 -4.260 3.192 H311 NE7 64 NE7 H321 H24 H 0 0 N N N 68.551 60.129 21.760 -4.368 -4.821 2.098 H321 NE7 65 NE7 H331 H25 H 0 0 N N N 69.201 61.926 19.984 -4.898 -3.886 -0.117 H331 NE7 66 NE7 H341 H26 H 0 0 N N N 69.519 61.239 17.488 -3.300 -2.382 -1.234 H341 NE7 67 NE7 H351 H27 H 0 0 N N N 64.141 50.762 13.708 9.225 -1.494 -1.199 H351 NE7 68 NE7 H353 H28 H 0 0 N N N 64.323 52.065 12.484 9.717 -3.003 -0.393 H353 NE7 69 NE7 H352 H29 H 0 0 N N N 63.894 50.399 11.966 8.354 -3.009 -1.537 H352 NE7 70 NE7 H363 H30 H 0 0 N N N 74.141 51.367 13.384 3.360 4.521 4.454 H363 NE7 71 NE7 H362 H31 H 0 0 N N N 74.222 52.157 14.994 2.583 2.921 4.383 H362 NE7 72 NE7 H361 H32 H 0 0 N N N 72.631 51.699 14.298 4.307 3.092 3.976 H361 NE7 73 NE7 H371 H33 H 0 0 N N N 72.966 55.475 13.880 2.234 1.799 2.226 H371 NE7 74 NE7 H381 H34 H 0 0 N N N 74.548 53.817 13.157 1.980 4.292 2.406 H381 NE7 75 NE7 H382 H35 H 0 0 N N N 72.957 53.359 12.461 3.705 4.462 1.999 H382 NE7 76 NE7 H393 H36 H 0 0 N N N 72.885 55.216 16.342 4.703 1.788 2.696 H393 NE7 77 NE7 H391 H37 H 0 0 N N N 73.298 53.476 16.177 4.270 0.875 1.231 H391 NE7 78 NE7 H392 H38 H 0 0 N N N 74.487 54.731 15.690 4.976 2.502 1.089 H392 NE7 79 NE7 H401 H39 H 0 0 N N N 66.132 49.604 12.813 7.548 -3.068 0.807 H401 NE7 80 NE7 H161 H40 H 0 0 N N N 71.696 59.732 16.565 -2.564 0.739 -1.288 H161 NE7 81 NE7 H141 H41 H 0 0 N N N 71.526 59.406 14.532 0.182 -0.306 -2.207 H141 NE7 82 NE7 H411 H42 H 0 0 N N N 67.296 50.740 11.164 8.924 -0.526 1.072 H411 NE7 83 # # 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 NE7 O41 C40 SING N N 1 NE7 C40 C35 SING N N 2 NE7 C40 C01 SING N N 3 NE7 C06 C01 DOUB Y N 4 NE7 C06 C05 SING Y N 5 NE7 C38 C36 SING N N 6 NE7 C38 C37 SING N N 7 NE7 C01 C02 SING Y N 8 NE7 C05 C04 DOUB Y N 9 NE7 O14 C13 SING N N 10 NE7 C11 C37 SING N N 11 NE7 C11 N10 SING N N 12 NE7 C37 C39 SING N N 13 NE7 C12 C13 SING N N 14 NE7 C12 N10 SING N N 15 NE7 C02 C03 DOUB Y N 16 NE7 C13 C15 SING N N 17 NE7 N10 S07 SING N N 18 NE7 C04 C03 SING Y N 19 NE7 C04 S07 SING N N 20 NE7 S07 O08 DOUB N N 21 NE7 S07 O09 DOUB N N 22 NE7 C15 C28 SING N N 23 NE7 C15 N16 SING N N 24 NE7 C28 C29 SING N N 25 NE7 N16 C17 SING N N 26 NE7 C29 C34 DOUB Y N 27 NE7 C29 C30 SING Y N 28 NE7 C17 O19 SING N N 29 NE7 C17 O18 DOUB N N 30 NE7 O19 C20 SING N N 31 NE7 C34 C33 SING Y N 32 NE7 C30 C31 DOUB Y N 33 NE7 O22 C21 SING N N 34 NE7 O22 C24 SING N N 35 NE7 C21 C20 SING N N 36 NE7 C20 C23 SING N N 37 NE7 C26 O27 SING N N 38 NE7 C26 C25 SING N N 39 NE7 O27 C24 SING N N 40 NE7 C33 C32 DOUB Y N 41 NE7 C24 C23 SING N N 42 NE7 C31 C32 SING Y N 43 NE7 C23 C25 SING N N 44 NE7 C13 H131 SING N N 45 NE7 C15 H151 SING N N 46 NE7 C20 H201 SING N N 47 NE7 C21 H212 SING N N 48 NE7 C21 H211 SING N N 49 NE7 C24 H241 SING N N 50 NE7 C26 H262 SING N N 51 NE7 C26 H261 SING N N 52 NE7 C28 H282 SING N N 53 NE7 C28 H281 SING N N 54 NE7 C02 H021 SING N N 55 NE7 C03 H031 SING N N 56 NE7 C05 H051 SING N N 57 NE7 C06 H061 SING N N 58 NE7 C11 H112 SING N N 59 NE7 C11 H111 SING N N 60 NE7 C12 H122 SING N N 61 NE7 C12 H121 SING N N 62 NE7 C23 H231 SING N N 63 NE7 C25 H252 SING N N 64 NE7 C25 H251 SING N N 65 NE7 C30 H301 SING N N 66 NE7 C31 H311 SING N N 67 NE7 C32 H321 SING N N 68 NE7 C33 H331 SING N N 69 NE7 C34 H341 SING N N 70 NE7 C35 H351 SING N N 71 NE7 C35 H353 SING N N 72 NE7 C35 H352 SING N N 73 NE7 C36 H363 SING N N 74 NE7 C36 H362 SING N N 75 NE7 C36 H361 SING N N 76 NE7 C37 H371 SING N N 77 NE7 C38 H381 SING N N 78 NE7 C38 H382 SING N N 79 NE7 C39 H393 SING N N 80 NE7 C39 H391 SING N N 81 NE7 C39 H392 SING N N 82 NE7 C40 H401 SING N N 83 NE7 N16 H161 SING N N 84 NE7 O14 H141 SING N N 85 NE7 O41 H411 SING N N 86 # # 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 NE7 SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(C)O)(=O)=O)O" NE7 InChI InChI 1.03 "InChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21+,25-,26-,27+,28-,29+/m0/s1" NE7 InChIKey InChI 1.03 SPEKXEILCYOTSL-COKGOQGVSA-N NE7 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](C)O" NE7 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](C)O" NE7 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](C)O" NE7 SMILES "OpenEye OEToolkits" 2.0.7 "CCC(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 NE7 "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)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate" NE7 "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~{S})-2-methylbutyl]-[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 NE7 "Create component" 2019-05-14 RCSB NE7 "Initial release" 2019-08-21 RCSB ##