data_NFJ # _chem_comp.id NFJ _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H44 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 604.755 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NFJ _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 6OXW _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 NFJ C13 C1 C 0 1 N N N 73.446 53.941 13.087 4.845 3.429 -1.476 C13 NFJ 1 NFJ C15 C2 C 0 1 N N N 70.112 57.120 14.046 1.614 1.734 0.185 C15 NFJ 2 NFJ C20 C3 C 0 1 N N N 72.709 59.033 17.599 -3.080 0.463 -0.229 C20 NFJ 3 NFJ C24 C4 C 0 1 N N N 75.884 60.467 18.840 -5.689 0.634 -2.140 C24 NFJ 4 NFJ C26 C5 C 0 1 N N S 74.031 60.663 20.175 -6.369 -1.139 -0.687 C26 NFJ 5 NFJ C28 C6 C 0 1 N N N 72.701 60.885 20.201 -5.716 -2.310 0.072 C28 NFJ 6 NFJ C01 C7 C 0 1 Y N N 66.480 52.232 12.974 3.728 -3.698 0.260 C01 NFJ 7 NFJ C02 C8 C 0 1 Y N N 67.529 51.615 13.920 4.328 -3.023 -0.787 C02 NFJ 8 NFJ C03 C9 C 0 1 Y N N 68.386 52.534 14.800 4.454 -1.648 -0.739 C03 NFJ 9 NFJ C04 C10 C 0 1 Y N N 68.180 54.043 14.729 3.982 -0.947 0.355 C04 NFJ 10 NFJ C05 C11 C 0 1 Y N N 67.129 54.673 13.765 3.382 -1.622 1.401 C05 NFJ 11 NFJ C06 C12 C 0 1 Y N N 66.284 53.765 12.899 3.255 -2.998 1.354 C06 NFJ 12 NFJ C11 C13 C 0 1 N N N 71.155 54.810 13.859 3.070 1.720 -1.893 C11 NFJ 13 NFJ C12 C14 C 0 1 N N N 72.719 54.932 14.044 3.462 3.187 -2.085 C12 NFJ 14 NFJ C14 C15 C 0 1 N N N 73.109 54.659 15.555 2.435 4.084 -1.391 C14 NFJ 15 NFJ C16 C16 C 0 1 N N R 71.024 58.191 14.629 0.590 0.666 -0.207 C16 NFJ 16 NFJ C18 C17 C 0 1 N N S 70.662 58.472 16.085 -0.785 1.053 0.340 C18 NFJ 17 NFJ C23 C18 C 0 1 N N R 74.467 59.889 19.170 -5.374 0.048 -0.741 C23 NFJ 18 NFJ C27 C19 C 0 1 N N R 74.669 62.066 19.900 -6.400 -1.609 -2.168 C27 NFJ 19 NFJ C29 C20 C 0 1 N N N 72.431 62.148 19.321 -5.516 -3.395 -1.008 C29 NFJ 20 NFJ C31 C21 C 0 1 N N N 69.305 59.160 16.208 -0.749 1.035 1.870 C31 NFJ 21 NFJ C32 C22 C 0 1 Y N N 69.091 59.586 17.726 -2.064 1.534 2.409 C32 NFJ 22 NFJ C33 C23 C 0 1 Y N N 69.166 61.065 18.130 -3.093 0.643 2.655 C33 NFJ 23 NFJ C34 C24 C 0 1 Y N N 68.956 61.473 19.605 -4.300 1.100 3.150 C34 NFJ 24 NFJ C35 C25 C 0 1 Y N N 68.670 60.399 20.665 -4.478 2.448 3.400 C35 NFJ 25 NFJ C36 C26 C 0 1 Y N N 68.594 58.919 20.259 -3.450 3.338 3.155 C36 NFJ 26 NFJ C37 C27 C 0 1 Y N N 68.804 58.512 18.787 -2.241 2.881 2.665 C37 NFJ 27 NFJ C38 C28 C 0 1 N N N 64.134 51.667 12.356 4.688 -5.846 1.043 C38 NFJ 28 NFJ C39 C29 C 0 1 N N N 74.653 54.903 15.744 1.073 3.918 -2.067 C39 NFJ 29 NFJ C40 C30 C 0 1 N N N 73.165 52.477 13.465 5.898 2.671 -2.286 C40 NFJ 30 NFJ C41 C31 C 0 1 N N R 65.623 51.338 12.093 3.584 -5.198 0.206 C41 NFJ 31 NFJ N10 N1 N 0 1 N N N 70.448 55.808 14.687 2.894 1.445 -0.465 N10 NFJ 32 NFJ N19 N2 N 0 1 N N N 71.669 59.424 16.602 -1.787 0.095 -0.135 N19 NFJ 33 NFJ O08 O1 O 0 1 N N N 69.860 54.410 16.921 3.917 1.184 1.766 O08 NFJ 34 NFJ O09 O2 O 0 1 N N N 68.459 56.215 16.448 5.335 1.124 -0.291 O09 NFJ 35 NFJ O17 O3 O 0 1 N N N 70.905 59.385 13.878 0.983 -0.594 0.339 O17 NFJ 36 NFJ O21 O4 O 0 1 N N N 72.730 57.948 18.105 -3.415 1.589 0.081 O21 NFJ 37 NFJ O22 O5 O 0 1 N N N 73.658 60.031 17.915 -4.000 -0.417 -0.665 O22 NFJ 38 NFJ O25 O6 O 0 1 N N N 75.690 61.830 18.829 -5.965 -0.503 -2.971 O25 NFJ 39 NFJ O30 O7 O 0 1 N N N 73.555 62.948 19.435 -5.404 -2.650 -2.249 O30 NFJ 40 NFJ O42 O8 O 0 1 N N N 65.944 51.597 10.777 2.308 -5.573 0.727 O42 NFJ 41 NFJ S07 S1 S 0 1 N N N 69.241 55.159 15.788 4.144 0.806 0.415 S07 NFJ 42 NFJ H131 H1 H 0 0 N N N 74.530 54.122 13.142 5.069 4.495 -1.496 H131 NFJ 43 NFJ H132 H2 H 0 0 N N N 73.097 54.117 12.059 4.855 3.075 -0.445 H132 NFJ 44 NFJ H151 H3 H 0 0 N N N 69.062 57.375 14.251 1.257 2.713 -0.134 H151 NFJ 45 NFJ H152 H4 H 0 0 N N N 70.267 57.052 12.959 1.746 1.730 1.267 H152 NFJ 46 NFJ H242 H5 H 0 0 N N N 76.232 60.113 17.858 -6.561 1.286 -2.089 H242 NFJ 47 NFJ H241 H6 H 0 0 N N N 76.613 60.181 19.613 -4.828 1.184 -2.522 H241 NFJ 48 NFJ H261 H7 H 0 0 N N N 74.396 60.303 21.148 -7.345 -0.862 -0.288 H261 NFJ 49 NFJ H281 H8 H 0 0 N N N 72.368 61.066 21.234 -4.756 -2.006 0.490 H281 NFJ 50 NFJ H282 H9 H 0 0 N N N 72.165 60.017 19.790 -6.377 -2.670 0.860 H282 NFJ 51 NFJ H021 H10 H 0 0 N N N 67.660 50.544 13.963 4.697 -3.570 -1.641 H021 NFJ 52 NFJ H031 H11 H 0 0 N N N 69.128 52.116 15.464 4.923 -1.120 -1.557 H031 NFJ 53 NFJ H051 H12 H 0 0 N N N 67.006 55.745 13.716 3.013 -1.075 2.256 H051 NFJ 54 NFJ H061 H13 H 0 0 N N N 65.547 54.185 12.231 2.787 -3.526 2.172 H061 NFJ 55 NFJ H111 H14 H 0 0 N N N 70.903 54.976 12.801 2.136 1.522 -2.418 H111 NFJ 56 NFJ H112 H15 H 0 0 N N N 70.834 53.801 14.158 3.855 1.079 -2.293 H112 NFJ 57 NFJ H121 H16 H 0 0 N N N 73.021 55.958 13.787 3.488 3.420 -3.149 H121 NFJ 58 NFJ H141 H17 H 0 0 N N N 72.546 55.341 16.209 2.357 3.802 -0.341 H141 NFJ 59 NFJ H142 H18 H 0 0 N N N 72.867 53.618 15.815 2.753 5.124 -1.465 H142 NFJ 60 NFJ H161 H19 H 0 0 N N N 72.061 57.825 14.592 0.541 0.592 -1.294 H161 NFJ 61 NFJ H181 H20 H 0 0 N N N 70.669 57.538 16.666 -1.046 2.053 -0.005 H181 NFJ 62 NFJ H231 H21 H 0 0 N N N 74.558 58.829 19.451 -5.584 0.773 0.045 H231 NFJ 63 NFJ H271 H22 H 0 0 N N N 75.135 62.460 20.815 -7.387 -1.970 -2.458 H271 NFJ 64 NFJ H291 H23 H 0 0 N N N 71.543 62.684 19.687 -4.595 -3.943 -0.810 H291 NFJ 65 NFJ H292 H24 H 0 0 N N N 72.276 61.855 18.272 -6.364 -4.078 -1.051 H292 NFJ 66 NFJ H311 H25 H 0 0 N N N 69.282 60.052 15.565 -0.576 0.017 2.217 H311 NFJ 67 NFJ H312 H26 H 0 0 N N N 68.508 58.466 15.901 0.056 1.681 2.221 H312 NFJ 68 NFJ H331 H27 H 0 0 N N N 69.365 61.820 17.384 -2.953 -0.410 2.459 H331 NFJ 69 NFJ H341 H28 H 0 0 N N N 69.010 62.513 19.891 -5.103 0.404 3.340 H341 NFJ 70 NFJ H351 H29 H 0 0 N N N 68.522 60.684 21.696 -5.422 2.805 3.786 H351 NFJ 71 NFJ H361 H30 H 0 0 N N N 68.393 58.164 21.005 -3.589 4.391 3.351 H361 NFJ 72 NFJ H371 H31 H 0 0 N N N 68.749 57.472 18.501 -1.436 3.576 2.478 H371 NFJ 73 NFJ H381 H32 H 0 0 N N N 63.892 51.456 13.408 5.662 -5.560 0.645 H381 NFJ 74 NFJ H383 H33 H 0 0 N N N 63.951 52.731 12.144 4.605 -5.511 2.077 H383 NFJ 75 NFJ H382 H34 H 0 0 N N N 63.501 51.048 11.703 4.584 -6.931 1.004 H382 NFJ 76 NFJ H393 H35 H 0 0 N N N 74.929 54.715 16.792 0.725 2.893 -1.936 H393 NFJ 77 NFJ H391 H36 H 0 0 N N N 75.215 54.221 15.089 0.357 4.605 -1.616 H391 NFJ 78 NFJ H392 H37 H 0 0 N N N 74.894 55.944 15.483 1.166 4.136 -3.131 H392 NFJ 79 NFJ H401 H38 H 0 0 N N N 73.694 51.810 12.768 6.885 2.857 -1.863 H401 NFJ 80 NFJ H402 H39 H 0 0 N N N 73.516 52.289 14.490 5.684 1.603 -2.252 H402 NFJ 81 NFJ H403 H40 H 0 0 N N N 72.084 52.285 13.407 5.876 3.013 -3.321 H403 NFJ 82 NFJ H411 H41 H 0 0 N N N 65.808 50.285 12.352 3.668 -5.533 -0.828 H411 NFJ 83 NFJ H191 H42 H 0 0 N N N 71.653 60.367 16.270 -1.519 -0.804 -0.383 H191 NFJ 84 NFJ H171 H43 H 0 0 N N N 71.476 60.049 14.246 0.972 -0.625 1.305 H171 NFJ 85 NFJ H421 H44 H 0 0 N N N 66.859 51.392 10.628 2.146 -6.527 0.723 H421 NFJ 86 # # 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 NFJ O42 C41 SING N N 1 NFJ C41 C38 SING N N 2 NFJ C41 C01 SING N N 3 NFJ C06 C01 DOUB Y N 4 NFJ C06 C05 SING Y N 5 NFJ C01 C02 SING Y N 6 NFJ C13 C40 SING N N 7 NFJ C13 C12 SING N N 8 NFJ C05 C04 DOUB Y N 9 NFJ C11 C12 SING N N 10 NFJ C11 N10 SING N N 11 NFJ O17 C16 SING N N 12 NFJ C02 C03 DOUB Y N 13 NFJ C12 C14 SING N N 14 NFJ C15 C16 SING N N 15 NFJ C15 N10 SING N N 16 NFJ C16 C18 SING N N 17 NFJ N10 S07 SING N N 18 NFJ C04 C03 SING Y N 19 NFJ C04 S07 SING N N 20 NFJ C14 C39 SING N N 21 NFJ S07 O09 DOUB N N 22 NFJ S07 O08 DOUB N N 23 NFJ C18 C31 SING N N 24 NFJ C18 N19 SING N N 25 NFJ C31 C32 SING N N 26 NFJ N19 C20 SING N N 27 NFJ C20 O22 SING N N 28 NFJ C20 O21 DOUB N N 29 NFJ C32 C33 DOUB Y N 30 NFJ C32 C37 SING Y N 31 NFJ O22 C23 SING N N 32 NFJ C33 C34 SING Y N 33 NFJ C37 C36 DOUB Y N 34 NFJ O25 C24 SING N N 35 NFJ O25 C27 SING N N 36 NFJ C24 C23 SING N N 37 NFJ C23 C26 SING N N 38 NFJ C29 O30 SING N N 39 NFJ C29 C28 SING N N 40 NFJ O30 C27 SING N N 41 NFJ C34 C35 DOUB Y N 42 NFJ C27 C26 SING N N 43 NFJ C26 C28 SING N N 44 NFJ C36 C35 SING Y N 45 NFJ C13 H131 SING N N 46 NFJ C13 H132 SING N N 47 NFJ C15 H151 SING N N 48 NFJ C15 H152 SING N N 49 NFJ C24 H242 SING N N 50 NFJ C24 H241 SING N N 51 NFJ C26 H261 SING N N 52 NFJ C28 H281 SING N N 53 NFJ C28 H282 SING N N 54 NFJ C02 H021 SING N N 55 NFJ C03 H031 SING N N 56 NFJ C05 H051 SING N N 57 NFJ C06 H061 SING N N 58 NFJ C11 H111 SING N N 59 NFJ C11 H112 SING N N 60 NFJ C12 H121 SING N N 61 NFJ C14 H141 SING N N 62 NFJ C14 H142 SING N N 63 NFJ C16 H161 SING N N 64 NFJ C18 H181 SING N N 65 NFJ C23 H231 SING N N 66 NFJ C27 H271 SING N N 67 NFJ C29 H291 SING N N 68 NFJ C29 H292 SING N N 69 NFJ C31 H311 SING N N 70 NFJ C31 H312 SING N N 71 NFJ C33 H331 SING N N 72 NFJ C34 H341 SING N N 73 NFJ C35 H351 SING N N 74 NFJ C36 H361 SING N N 75 NFJ C37 H371 SING N N 76 NFJ C38 H381 SING N N 77 NFJ C38 H383 SING N N 78 NFJ C38 H382 SING N N 79 NFJ C39 H393 SING N N 80 NFJ C39 H391 SING N N 81 NFJ C39 H392 SING N N 82 NFJ C40 H401 SING N N 83 NFJ C40 H402 SING N N 84 NFJ C40 H403 SING N N 85 NFJ C41 H411 SING N N 86 NFJ N19 H191 SING N N 87 NFJ O17 H171 SING N N 88 NFJ O42 H421 SING N N 89 # # 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 NFJ SMILES ACDLabs 12.01 "C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)CC" NFJ InChI InChI 1.03 "InChI=1S/C31H44N2O8S/c1-4-22(5-2)18-33(42(37,38)25-13-11-24(12-14-25)21(3)34)19-28(35)27(17-23-9-7-6-8-10-23)32-31(36)41-29-20-40-30-26(29)15-16-39-30/h6-14,21-22,26-30,34-35H,4-5,15-20H2,1-3H3,(H,32,36)/t21-,26+,27+,28-,29+,30-/m1/s1" NFJ InChIKey InChI 1.03 QJTBJHOQMPDSSA-NORYVHHUSA-N NFJ SMILES_CANONICAL CACTVS 3.385 "CCC(CC)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" NFJ SMILES CACTVS 3.385 "CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O" NFJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)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" NFJ SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)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 NFJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" NFJ "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-ethylbutyl-[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 NFJ "Create component" 2019-05-14 RCSB NFJ "Initial release" 2019-08-21 RCSB ##