data_NJG # _chem_comp.id NJG _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-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 NJG _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 6OXZ _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 NJG C13 C1 C 0 1 N N R 70.898 57.488 15.141 0.373 0.931 0.508 C13 NJG 1 NJG C15 C2 C 0 1 N N S 70.526 57.832 16.580 1.395 -0.050 -0.069 C15 NJG 2 NJG C17 C3 C 0 1 N N N 72.460 58.564 18.102 3.824 -0.073 -0.263 C17 NJG 3 NJG C20 C4 C 0 1 N N R 74.152 59.564 19.593 6.183 -0.180 -0.604 C20 NJG 4 NJG C21 C5 C 0 1 N N N 75.631 60.162 19.205 6.646 0.977 -1.517 C21 NJG 5 NJG C24 C6 C 0 1 N N R 74.310 61.813 20.123 8.452 0.603 -0.133 C24 NJG 6 NJG C26 C7 C 0 1 N N N 71.989 61.643 19.745 8.458 0.474 2.217 C26 NJG 7 NJG C28 C8 C 0 1 N N N 69.116 58.437 16.672 1.026 -1.475 0.350 C28 NJG 8 NJG C01 C9 C 0 1 Y N N 67.134 51.166 13.546 -6.564 -0.831 0.097 C01 NJG 9 NJG C02 C10 C 0 1 Y N N 66.680 52.625 13.449 -5.406 -1.528 0.386 C02 NJG 10 NJG C03 C11 C 0 1 Y N N 67.304 53.664 14.385 -4.295 -0.856 0.859 C03 NJG 11 NJG C04 C12 C 0 1 Y N N 68.352 53.212 15.386 -4.341 0.513 1.042 C04 NJG 12 NJG C05 C13 C 0 1 Y N N 68.824 51.758 15.471 -5.500 1.211 0.754 C05 NJG 13 NJG C06 C14 C 0 1 Y N N 68.201 50.726 14.537 -6.611 0.538 0.281 C06 NJG 14 NJG C11 C15 C 0 1 N N N 71.284 54.059 14.875 -2.038 2.970 -0.348 C11 NJG 15 NJG C12 C16 C 0 1 N N N 70.047 56.291 14.653 -0.998 0.667 -0.119 C12 NJG 16 NJG C23 C17 C 0 1 N N S 73.703 60.402 20.527 7.407 -0.468 0.287 C23 NJG 17 NJG C25 C18 C 0 1 N N N 72.216 60.618 20.531 7.081 -0.054 1.744 C25 NJG 18 NJG C29 C19 C 0 1 Y N N 68.878 58.903 18.135 1.960 -2.452 -0.317 C29 NJG 19 NJG C30 C20 C 0 1 Y N N 68.495 57.883 19.211 1.642 -2.975 -1.557 C30 NJG 20 NJG C31 C21 C 0 1 Y N N 68.265 58.344 20.656 2.498 -3.872 -2.169 C31 NJG 21 NJG C32 C22 C 0 1 Y N N 68.418 59.819 21.022 3.672 -4.244 -1.542 C32 NJG 22 NJG C33 C23 C 0 1 Y N N 68.803 60.843 19.943 3.991 -3.720 -0.303 C33 NJG 23 NJG C34 C24 C 0 1 Y N N 69.034 60.385 18.505 3.137 -2.820 0.307 C34 NJG 24 NJG C35 C25 C 0 1 N N N 67.718 49.592 11.794 -8.582 -2.116 0.752 C35 NJG 25 NJG C36 C26 C 0 1 N N N 73.316 51.984 14.769 -2.870 3.832 -4.005 C36 NJG 26 NJG C37 C27 C 0 1 N N S 72.777 54.454 14.953 -2.531 2.749 -1.780 C37 NJG 27 NJG C38 C28 C 0 1 N N N 73.616 53.391 14.215 -2.497 4.075 -2.542 C38 NJG 28 NJG C39 C29 C 0 1 N N N 73.213 54.546 16.393 -3.965 2.215 -1.748 C39 NJG 29 NJG C40 C30 C 0 1 N N R 66.537 50.143 12.610 -7.774 -1.563 -0.424 C40 NJG 30 NJG N10 N1 N 0 1 N N N 70.403 55.095 15.497 -1.949 1.681 0.343 N10 NJG 31 NJG N16 N2 N 0 1 N N N 71.468 58.844 17.036 2.729 0.279 0.440 N16 NJG 32 NJG O08 O1 O 0 1 N N N 68.189 55.478 16.955 -3.386 2.631 2.110 O08 NJG 33 NJG O09 O2 O 0 1 N N N 69.661 53.842 17.729 -2.217 0.450 2.465 O09 NJG 34 NJG O14 O3 O 0 1 N N N 70.680 58.591 14.314 0.291 0.757 1.924 O14 NJG 35 NJG O18 O4 O 0 1 N N N 72.472 57.533 18.685 3.705 -0.663 -1.318 O18 NJG 36 NJG O19 O5 O 0 1 N N N 73.380 59.617 18.381 5.050 0.229 0.205 O19 NJG 37 NJG O22 O6 O 0 1 N N N 75.412 61.484 19.073 7.680 1.646 -0.767 O22 NJG 38 NJG O27 O7 O 0 1 N N N 73.387 62.487 19.611 9.036 1.116 1.070 O27 NJG 39 NJG O41 O8 O 0 1 N N N 65.628 50.788 11.770 -7.354 -2.641 -1.263 O41 NJG 40 NJG O42 O9 O 0 1 N N N 68.503 50.681 11.338 -9.787 -2.708 0.265 O42 NJG 41 NJG S07 S1 S 0 1 N N N 69.133 54.454 16.494 -2.924 1.370 1.645 S07 NJG 42 NJG H131 H1 H 0 0 N N N 71.957 57.193 15.114 0.683 1.952 0.285 H131 NJG 43 NJG H151 H2 H 0 0 N N N 70.585 56.930 17.207 1.393 0.021 -1.156 H151 NJG 44 NJG H201 H3 H 0 0 N N N 74.270 58.531 19.953 5.929 -1.057 -1.200 H201 NJG 45 NJG H211 H4 H 0 0 N N N 75.995 59.728 18.262 7.048 0.586 -2.452 H211 NJG 46 NJG H212 H5 H 0 0 N N N 76.358 59.962 20.006 5.818 1.658 -1.716 H212 NJG 47 NJG H241 H6 H 0 0 N N N 74.773 62.272 21.009 9.205 0.192 -0.805 H241 NJG 48 NJG H261 H7 H 0 0 N N N 71.206 62.282 20.179 8.332 1.183 3.035 H261 NJG 49 NJG H262 H8 H 0 0 N N N 71.667 61.291 18.754 9.094 -0.355 2.530 H262 NJG 50 NJG H281 H9 H 0 0 N N N 69.035 59.297 15.990 1.114 -1.570 1.432 H281 NJG 51 NJG H282 H10 H 0 0 N N N 68.368 57.679 16.397 0.001 -1.688 0.049 H282 NJG 52 NJG H021 H11 H 0 0 N N N 65.929 52.918 12.730 -5.370 -2.598 0.243 H021 NJG 53 NJG H031 H12 H 0 0 N N N 67.004 54.700 14.334 -3.390 -1.401 1.085 H031 NJG 54 NJG H051 H13 H 0 0 N N N 69.585 51.468 16.180 -5.536 2.280 0.897 H051 NJG 55 NJG H061 H14 H 0 0 N N N 68.514 49.693 14.579 -7.516 1.083 0.055 H061 NJG 56 NJG H111 H15 H 0 0 N N N 71.002 53.939 13.819 -1.054 3.439 -0.371 H111 NJG 57 NJG H112 H16 H 0 0 N N N 71.140 53.105 15.403 -2.737 3.618 0.181 H112 NJG 58 NJG H122 H17 H 0 0 N N N 68.977 56.522 14.765 -0.916 0.713 -1.205 H122 NJG 59 NJG H121 H18 H 0 0 N N N 70.268 56.082 13.596 -1.348 -0.322 0.178 H121 NJG 60 NJG H231 H19 H 0 0 N N N 74.050 60.140 21.537 7.773 -1.491 0.192 H231 NJG 61 NJG H251 H20 H 0 0 N N N 71.866 60.836 21.551 6.765 -0.914 2.336 H251 NJG 62 NJG H252 H21 H 0 0 N N N 71.701 59.724 20.149 6.328 0.735 1.769 H252 NJG 63 NJG H301 H22 H 0 0 N N N 68.387 56.840 18.953 0.724 -2.684 -2.046 H301 NJG 64 NJG H311 H23 H 0 0 N N N 67.995 57.625 21.415 2.249 -4.281 -3.137 H311 NJG 65 NJG H321 H24 H 0 0 N N N 68.256 60.142 22.040 4.341 -4.944 -2.020 H321 NJG 66 NJG H331 H25 H 0 0 N N N 68.910 61.886 20.202 4.908 -4.011 0.187 H331 NJG 67 NJG H341 H26 H 0 0 N N N 69.307 61.104 17.747 3.387 -2.408 1.273 H341 NJG 68 NJG H352 H27 H 0 0 N N N 67.339 49.023 10.933 -7.992 -2.869 1.275 H352 NJG 69 NJG H351 H28 H 0 0 N N N 68.331 48.934 12.428 -8.827 -1.305 1.437 H351 NJG 70 NJG H362 H29 H 0 0 N N N 73.923 51.241 14.231 -2.846 4.777 -4.548 H362 NJG 71 NJG H361 H30 H 0 0 N N N 73.562 51.952 15.841 -2.158 3.138 -4.451 H361 NJG 72 NJG H363 H31 H 0 0 N N N 72.249 51.755 14.631 -3.873 3.408 -4.059 H363 NJG 73 NJG H371 H32 H 0 0 N N N 72.917 55.428 14.462 -1.885 2.026 -2.279 H371 NJG 74 NJG H382 H33 H 0 0 N N N 74.684 53.614 14.353 -1.494 4.499 -2.488 H382 NJG 75 NJG H381 H34 H 0 0 N N N 73.371 53.417 13.143 -3.209 4.769 -2.095 H381 NJG 76 NJG H391 H35 H 0 0 N N N 72.610 55.306 16.911 -4.592 2.894 -1.170 H391 NJG 77 NJG H393 H36 H 0 0 N N N 73.072 53.571 16.882 -4.348 2.145 -2.766 H393 NJG 78 NJG H392 H37 H 0 0 N N N 74.275 54.828 16.437 -3.975 1.228 -1.287 H392 NJG 79 NJG H401 H38 H 0 0 N N N 66.066 49.331 13.183 -8.394 -0.876 -1.000 H401 NJG 80 NJG H161 H39 H 0 0 N N N 71.445 59.753 16.619 2.824 0.749 1.283 H161 NJG 81 NJG H141 H40 H 0 0 N N N 71.204 59.323 14.617 0.019 -0.131 2.196 H141 NJG 82 NJG H411 H41 H 0 0 N N N 64.904 51.124 12.285 -6.797 -3.293 -0.815 H411 NJG 83 NJG H421 H42 H 0 0 N N N 69.237 50.353 10.832 -10.350 -3.080 0.957 H421 NJG 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 NJG O42 C35 SING N N 1 NJG O41 C40 SING N N 2 NJG C35 C40 SING N N 3 NJG C40 C01 SING N N 4 NJG C02 C01 DOUB Y N 5 NJG C02 C03 SING Y N 6 NJG C01 C06 SING Y N 7 NJG C38 C36 SING N N 8 NJG C38 C37 SING N N 9 NJG O14 C13 SING N N 10 NJG C03 C04 DOUB Y N 11 NJG C06 C05 DOUB Y N 12 NJG C12 C13 SING N N 13 NJG C12 N10 SING N N 14 NJG C11 C37 SING N N 15 NJG C11 N10 SING N N 16 NJG C37 C39 SING N N 17 NJG C13 C15 SING N N 18 NJG C04 C05 SING Y N 19 NJG C04 S07 SING N N 20 NJG N10 S07 SING N N 21 NJG S07 O08 DOUB N N 22 NJG S07 O09 DOUB N N 23 NJG C15 C28 SING N N 24 NJG C15 N16 SING N N 25 NJG C28 C29 SING N N 26 NJG N16 C17 SING N N 27 NJG C17 O19 SING N N 28 NJG C17 O18 DOUB N N 29 NJG C29 C34 DOUB Y N 30 NJG C29 C30 SING Y N 31 NJG O19 C20 SING N N 32 NJG C34 C33 SING Y N 33 NJG O22 C21 SING N N 34 NJG O22 C24 SING N N 35 NJG C21 C20 SING N N 36 NJG C30 C31 DOUB Y N 37 NJG C20 C23 SING N N 38 NJG O27 C26 SING N N 39 NJG O27 C24 SING N N 40 NJG C26 C25 SING N N 41 NJG C33 C32 DOUB Y N 42 NJG C24 C23 SING N N 43 NJG C23 C25 SING N N 44 NJG C31 C32 SING Y N 45 NJG C13 H131 SING N N 46 NJG C15 H151 SING N N 47 NJG C20 H201 SING N N 48 NJG C21 H211 SING N N 49 NJG C21 H212 SING N N 50 NJG C24 H241 SING N N 51 NJG C26 H261 SING N N 52 NJG C26 H262 SING N N 53 NJG C28 H281 SING N N 54 NJG C28 H282 SING N N 55 NJG C02 H021 SING N N 56 NJG C03 H031 SING N N 57 NJG C05 H051 SING N N 58 NJG C06 H061 SING N N 59 NJG C11 H111 SING N N 60 NJG C11 H112 SING N N 61 NJG C12 H122 SING N N 62 NJG C12 H121 SING N N 63 NJG C23 H231 SING N N 64 NJG C25 H251 SING N N 65 NJG C25 H252 SING N N 66 NJG C30 H301 SING N N 67 NJG C31 H311 SING N N 68 NJG C32 H321 SING N N 69 NJG C33 H331 SING N N 70 NJG C34 H341 SING N N 71 NJG C35 H352 SING N N 72 NJG C35 H351 SING N N 73 NJG C36 H362 SING N N 74 NJG C36 H361 SING N N 75 NJG C36 H363 SING N N 76 NJG C37 H371 SING N N 77 NJG C38 H382 SING N N 78 NJG C38 H381 SING N N 79 NJG C39 H391 SING N N 80 NJG C39 H393 SING N N 81 NJG C39 H392 SING N N 82 NJG C40 H401 SING N N 83 NJG N16 H161 SING N N 84 NJG O14 H141 SING N N 85 NJG O41 H411 SING N N 86 NJG 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 NJG 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" NJG 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" NJG InChIKey InChI 1.03 ZFBZVUBZCNSMDT-XXHYDFKDSA-N NJG 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" NJG 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" NJG 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" NJG 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 NJG "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)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" NJG "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~{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 NJG "Create component" 2019-05-14 RCSB NJG "Initial release" 2019-08-21 RCSB ##