data_NJM # _chem_comp.id NJM _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 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 562.675 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NJM _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 6OXO _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 NJM C13 C1 C 0 1 N N R 71.329 58.094 15.071 1.192 -0.739 -0.362 C13 NJM 1 NJM C15 C2 C 0 1 N N S 70.909 58.389 16.512 -0.155 -1.332 0.056 C15 NJM 2 NJM C17 C3 C 0 1 N N N 72.878 59.059 18.089 -2.421 -0.457 0.255 C17 NJM 3 NJM C20 C4 C 0 1 N N R 74.513 60.068 19.632 -4.662 0.293 0.586 C20 NJM 4 NJM C21 C5 C 0 1 N N N 76.046 60.601 19.338 -4.706 1.388 1.673 C21 NJM 5 NJM C24 C6 C 0 1 N N R 74.707 62.321 20.075 -6.438 1.941 0.256 C24 NJM 6 NJM C26 C7 C 0 1 N N N 72.365 62.240 19.665 -6.361 2.176 -2.084 C26 NJM 7 NJM C28 C8 C 0 1 N N N 69.514 59.013 16.575 -0.327 -2.710 -0.586 C28 NJM 8 NJM C01 C9 C 0 1 Y N N 66.365 52.516 13.503 2.829 4.231 0.262 C01 NJM 9 NJM C02 C10 C 0 1 Y N N 67.527 51.775 14.161 2.138 3.401 1.125 C02 NJM 10 NJM C03 C11 C 0 1 Y N N 68.526 52.543 15.025 2.593 2.118 1.363 C03 NJM 11 NJM C04 C12 C 0 1 Y N N 68.346 54.076 15.231 3.740 1.664 0.738 C04 NJM 12 NJM C05 C13 C 0 1 Y N N 67.187 54.819 14.568 4.431 2.494 -0.124 C05 NJM 13 NJM C06 C14 C 0 1 Y N N 66.190 54.050 13.705 3.976 3.777 -0.363 C06 NJM 14 NJM C11 C15 C 0 1 N N N 71.613 54.622 14.412 4.272 -1.197 -1.368 C11 NJM 15 NJM C12 C16 C 0 1 N N N 70.464 56.965 14.452 2.324 -1.596 0.208 C12 NJM 16 NJM C23 C17 C 0 1 N N S 74.045 60.941 20.516 -5.852 0.628 -0.335 C23 NJM 17 NJM C25 C18 C 0 1 N N N 72.545 61.185 20.449 -5.312 1.099 -1.709 C25 NJM 18 NJM C29 C19 C 0 1 Y N N 69.273 59.514 18.043 -1.596 -3.346 -0.079 C29 NJM 19 NJM C30 C20 C 0 1 Y N N 68.883 58.518 19.143 -1.569 -4.129 1.059 C30 NJM 20 NJM C31 C21 C 0 1 Y N N 68.652 59.016 20.600 -2.733 -4.713 1.525 C31 NJM 21 NJM C32 C22 C 0 1 Y N N 68.817 60.508 20.942 -3.924 -4.512 0.852 C32 NJM 22 NJM C33 C23 C 0 1 Y N N 69.211 61.502 19.841 -3.951 -3.728 -0.286 C33 NJM 23 NJM C34 C24 C 0 1 Y N N 69.441 61.006 18.384 -2.788 -3.141 -0.749 C34 NJM 24 NJM C35 C25 C 0 1 N N N 73.139 55.039 14.405 4.770 -2.643 -1.426 C35 NJM 25 NJM C36 C26 C 0 1 N N N 73.710 54.892 15.815 5.376 -2.919 -2.804 C36 NJM 26 NJM C37 C27 C 0 1 N N N 73.913 54.110 13.430 5.834 -2.860 -0.348 C37 NJM 27 NJM C38 C28 C 0 1 N N N 65.371 51.754 12.641 2.330 5.628 -0.002 C38 NJM 28 NJM N10 N1 N 0 1 N N N 70.786 55.640 15.153 3.612 -0.960 -0.083 N10 NJM 29 NJM N16 N2 N 0 1 N N N 71.835 59.378 17.049 -1.236 -0.448 -0.388 N16 NJM 30 NJM O08 O1 O 0 1 N N N 70.121 54.201 17.314 5.711 0.036 0.751 O08 NJM 31 NJM O09 O2 O 0 1 N N N 68.891 56.096 17.005 3.792 -0.357 2.304 O09 NJM 32 NJM O14 O3 O 0 1 N N N 71.196 59.253 14.292 1.282 -0.719 -1.788 O14 NJM 33 NJM O18 O4 O 0 1 N N N 72.934 58.017 18.628 -2.592 -1.198 1.202 O18 NJM 34 NJM O19 O5 O 0 1 N N N 73.808 60.136 18.391 -3.414 0.355 -0.153 O19 NJM 35 NJM O22 O6 O 0 1 N N N 75.868 61.915 19.115 -5.368 2.504 1.044 O22 NJM 36 NJM O27 O7 O 0 1 N N N 73.816 62.983 19.457 -6.718 2.812 -0.848 O27 NJM 37 NJM O39 O8 O 0 1 N N N 66.037 51.221 11.564 1.431 5.610 -1.113 O39 NJM 38 NJM S07 S1 S 0 1 N N N 69.548 55.017 16.258 4.320 0.028 1.042 S07 NJM 39 NJM H131 H1 H 0 0 N N N 72.377 57.759 15.076 1.276 0.277 0.022 H131 NJM 40 NJM H151 H2 H 0 0 N N N 70.933 57.464 17.106 -0.189 -1.430 1.141 H151 NJM 41 NJM H201 H3 H 0 0 N N N 74.564 59.039 20.016 -4.791 -0.693 1.032 H201 NJM 42 NJM H212 H4 H 0 0 N N N 76.476 60.104 18.456 -5.277 1.045 2.535 H212 NJM 43 NJM H211 H5 H 0 0 N N N 76.698 60.432 20.208 -3.695 1.665 1.974 H211 NJM 44 NJM H241 H6 H 0 0 N N N 75.118 62.827 20.961 -7.328 1.752 0.857 H241 NJM 45 NJM H262 H7 H 0 0 N N N 71.655 62.936 20.135 -5.930 2.897 -2.780 H262 NJM 46 NJM H261 H8 H 0 0 N N N 71.970 61.916 18.691 -7.242 1.708 -2.523 H261 NJM 47 NJM H281 H9 H 0 0 N N N 69.452 59.860 15.876 -0.383 -2.602 -1.670 H281 NJM 48 NJM H282 H10 H 0 0 N N N 68.756 58.262 16.308 0.524 -3.340 -0.328 H282 NJM 49 NJM H021 H11 H 0 0 N N N 67.642 50.711 14.016 1.242 3.756 1.614 H021 NJM 50 NJM H031 H12 H 0 0 N N N 69.352 52.026 15.490 2.053 1.470 2.038 H031 NJM 51 NJM H051 H13 H 0 0 N N N 67.074 55.884 14.709 5.327 2.140 -0.612 H051 NJM 52 NJM H061 H14 H 0 0 N N N 65.366 54.568 13.236 4.516 4.425 -1.036 H061 NJM 53 NJM H112 H15 H 0 0 N N N 71.253 54.551 13.375 5.118 -0.518 -1.474 H112 NJM 54 NJM H111 H16 H 0 0 N N N 71.508 53.644 14.905 3.564 -1.024 -2.179 H111 NJM 55 NJM H122 H17 H 0 0 N N N 69.398 57.203 14.586 2.201 -1.690 1.287 H122 NJM 56 NJM H121 H18 H 0 0 N N N 70.688 56.877 13.379 2.297 -2.585 -0.248 H121 NJM 57 NJM H231 H19 H 0 0 N N N 74.344 60.712 21.549 -6.581 -0.179 -0.402 H231 NJM 58 NJM H252 H20 H 0 0 N N N 72.149 61.388 21.455 -5.311 0.283 -2.431 H252 NJM 59 NJM H251 H21 H 0 0 N N N 72.037 60.306 20.025 -4.318 1.536 -1.611 H251 NJM 60 NJM H301 H22 H 0 0 N N N 68.769 57.470 18.906 -0.639 -4.286 1.585 H301 NJM 61 NJM H311 H23 H 0 0 N N N 68.375 58.313 21.372 -2.711 -5.325 2.414 H311 NJM 62 NJM H321 H24 H 0 0 N N N 68.656 60.854 21.952 -4.833 -4.968 1.215 H321 NJM 63 NJM H331 H25 H 0 0 N N N 69.329 62.549 20.078 -4.881 -3.571 -0.812 H331 NJM 64 NJM H341 H26 H 0 0 N N N 69.718 61.708 17.612 -2.810 -2.525 -1.636 H341 NJM 65 NJM H351 H27 H 0 0 N N N 73.229 56.083 14.070 3.935 -3.322 -1.255 H351 NJM 66 NJM H363 H28 H 0 0 N N N 73.161 55.550 16.504 6.211 -2.240 -2.976 H363 NJM 67 NJM H362 H29 H 0 0 N N N 73.607 53.848 16.145 5.731 -3.949 -2.845 H362 NJM 68 NJM H361 H30 H 0 0 N N N 74.774 55.172 15.811 4.618 -2.764 -3.572 H361 NJM 69 NJM H371 H31 H 0 0 N N N 74.976 54.393 13.419 6.669 -2.181 -0.520 H371 NJM 70 NJM H373 H32 H 0 0 N N N 73.815 53.066 13.763 5.402 -2.663 0.633 H373 NJM 71 NJM H372 H33 H 0 0 N N N 73.496 54.212 12.417 6.188 -3.890 -0.390 H372 NJM 72 NJM H381 H34 H 0 0 N N N 64.586 52.439 12.288 1.810 6.001 0.880 H381 NJM 73 NJM H382 H35 H 0 0 N N N 64.914 50.945 13.230 3.174 6.279 -0.229 H382 NJM 74 NJM H161 H36 H 0 0 N N N 71.775 60.317 16.710 -1.099 0.143 -1.145 H161 NJM 75 NJM H141 H37 H 0 0 N N N 71.724 59.949 14.666 1.214 -1.592 -2.199 H141 NJM 76 NJM H391 H38 H 0 0 N N N 65.425 50.742 11.018 1.069 6.477 -1.340 H391 NJM 77 # # 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 NJM O39 C38 SING N N 1 NJM C38 C01 SING N N 2 NJM C37 C35 SING N N 3 NJM C01 C06 DOUB Y N 4 NJM C01 C02 SING Y N 5 NJM C06 C05 SING Y N 6 NJM C02 C03 DOUB Y N 7 NJM O14 C13 SING N N 8 NJM C35 C11 SING N N 9 NJM C35 C36 SING N N 10 NJM C11 N10 SING N N 11 NJM C12 C13 SING N N 12 NJM C12 N10 SING N N 13 NJM C05 C04 DOUB Y N 14 NJM C03 C04 SING Y N 15 NJM C13 C15 SING N N 16 NJM N10 S07 SING N N 17 NJM C04 S07 SING N N 18 NJM S07 O09 DOUB N N 19 NJM S07 O08 DOUB N N 20 NJM C15 C28 SING N N 21 NJM C15 N16 SING N N 22 NJM C28 C29 SING N N 23 NJM N16 C17 SING N N 24 NJM C29 C34 DOUB Y N 25 NJM C29 C30 SING Y N 26 NJM C17 O19 SING N N 27 NJM C17 O18 DOUB N N 28 NJM C34 C33 SING Y N 29 NJM O19 C20 SING N N 30 NJM O22 C21 SING N N 31 NJM O22 C24 SING N N 32 NJM C30 C31 DOUB Y N 33 NJM C21 C20 SING N N 34 NJM O27 C26 SING N N 35 NJM O27 C24 SING N N 36 NJM C20 C23 SING N N 37 NJM C26 C25 SING N N 38 NJM C33 C32 DOUB Y N 39 NJM C24 C23 SING N N 40 NJM C25 C23 SING N N 41 NJM C31 C32 SING Y N 42 NJM C13 H131 SING N N 43 NJM C15 H151 SING N N 44 NJM C20 H201 SING N N 45 NJM C21 H212 SING N N 46 NJM C21 H211 SING N N 47 NJM C24 H241 SING N N 48 NJM C26 H262 SING N N 49 NJM C26 H261 SING N N 50 NJM C28 H281 SING N N 51 NJM C28 H282 SING N N 52 NJM C02 H021 SING N N 53 NJM C03 H031 SING N N 54 NJM C05 H051 SING N N 55 NJM C06 H061 SING N N 56 NJM C11 H112 SING N N 57 NJM C11 H111 SING N N 58 NJM C12 H122 SING N N 59 NJM C12 H121 SING N N 60 NJM C23 H231 SING N N 61 NJM C25 H252 SING N N 62 NJM C25 H251 SING N N 63 NJM C30 H301 SING N N 64 NJM C31 H311 SING N N 65 NJM C32 H321 SING N N 66 NJM C33 H331 SING N N 67 NJM C34 H341 SING N N 68 NJM C35 H351 SING N N 69 NJM C36 H363 SING N N 70 NJM C36 H362 SING N N 71 NJM C36 H361 SING N N 72 NJM C37 H371 SING N N 73 NJM C37 H373 SING N N 74 NJM C37 H372 SING N N 75 NJM C38 H381 SING N N 76 NJM C38 H382 SING N N 77 NJM N16 H161 SING N N 78 NJM O14 H141 SING N N 79 NJM O39 H391 SING N N 80 # # 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 NJM SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)C)S(c4ccc(cc4)CO)(=O)=O)O" NJM InChI InChI 1.03 "InChI=1S/C28H38N2O8S/c1-19(2)15-30(39(34,35)22-10-8-21(17-31)9-11-22)16-25(32)24(14-20-6-4-3-5-7-20)29-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,31-32H,12-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1" NJM InChIKey InChI 1.03 VSKFMILERNHCAA-UIPNDDLNSA-N NJM 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(CO)cc4" NJM 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(CO)cc4" NJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(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)CO" NJM SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO" # # 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 NJM "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" NJM "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-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)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 NJM "Create component" 2019-05-14 RCSB NJM "Initial release" 2019-08-21 RCSB ##