data_NF4 # _chem_comp.id NF4 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-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 NF4 _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 6OXV _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 NF4 C13 C1 C 0 1 N N N 73.330 53.822 13.058 4.900 3.350 -1.628 C13 NF4 1 NF4 C15 C2 C 0 1 N N N 70.045 56.989 14.183 1.712 1.690 0.149 C15 NF4 2 NF4 C20 C3 C 0 1 N N N 72.628 58.918 17.697 -2.986 0.397 -0.125 C20 NF4 3 NF4 C24 C4 C 0 1 N N N 75.640 60.282 18.656 -5.621 0.508 -1.980 C24 NF4 4 NF4 C26 C5 C 0 1 N N S 74.058 60.805 20.243 -6.262 -1.220 -0.386 C26 NF4 5 NF4 C28 C6 C 0 1 N N N 72.439 60.951 20.241 -5.455 -2.536 -0.412 C28 NF4 6 NF4 C01 C7 C 0 1 Y N N 66.364 52.488 13.022 3.844 -3.734 0.313 C01 NF4 7 NF4 C02 C8 C 0 1 Y N N 66.175 53.975 13.095 4.417 -3.084 -0.763 C02 NF4 8 NF4 C03 C9 C 0 1 Y N N 67.093 54.797 13.983 4.542 -1.707 -0.754 C03 NF4 9 NF4 C04 C10 C 0 1 Y N N 68.149 54.057 14.785 4.092 -0.980 0.333 C04 NF4 10 NF4 C05 C11 C 0 1 Y N N 68.344 52.564 14.718 3.519 -1.630 1.410 C05 NF4 11 NF4 C06 C12 C 0 1 Y N N 67.434 51.765 13.805 3.394 -3.007 1.400 C06 NF4 12 NF4 C11 C13 C 0 1 N N N 71.127 54.710 13.913 3.121 1.627 -1.960 C11 NF4 13 NF4 C12 C14 C 0 1 N N N 72.657 54.853 13.995 3.504 3.089 -2.198 C12 NF4 14 NF4 C14 C15 C 0 1 N N N 73.060 54.744 15.466 2.491 4.001 -1.505 C14 NF4 15 NF4 C16 C16 C 0 1 N N R 70.993 58.061 14.728 0.683 0.610 -0.192 C16 NF4 16 NF4 C18 C17 C 0 1 N N S 70.639 58.388 16.187 -0.680 1.007 0.376 C18 NF4 17 NF4 C23 C18 C 0 1 N N R 74.550 59.820 19.039 -5.289 -0.036 -0.574 C23 NF4 18 NF4 C27 C19 C 0 1 N N R 74.540 61.936 20.000 -7.087 -1.240 -1.705 C27 NF4 19 NF4 C29 C20 C 0 1 N N N 72.148 62.026 19.515 -5.903 -3.230 -1.716 C29 NF4 20 NF4 C31 C21 C 0 1 N N N 69.321 59.163 16.270 -0.609 1.029 1.905 C31 NF4 21 NF4 C32 C22 C 0 1 Y N N 69.065 59.544 17.741 -1.914 1.537 2.461 C32 NF4 22 NF4 C33 C23 C 0 1 Y N N 68.713 58.474 18.753 -2.093 2.891 2.676 C33 NF4 23 NF4 C34 C24 C 0 1 Y N N 68.471 58.829 20.206 -3.289 3.358 3.187 C34 NF4 24 NF4 C35 C25 C 0 1 Y N N 68.554 60.271 20.647 -4.307 2.470 3.482 C35 NF4 25 NF4 C36 C26 C 0 1 Y N N 68.889 61.344 19.640 -4.128 1.117 3.267 C36 NF4 26 NF4 C37 C27 C 0 1 Y N N 69.143 60.987 18.180 -2.933 0.650 2.752 C37 NF4 27 NF4 C38 C28 C 0 1 N N S 65.441 51.719 12.087 3.702 -5.234 0.300 C38 NF4 28 NF4 C39 C29 C 0 1 N N N 65.235 50.310 12.607 2.308 -5.610 -0.203 C39 NF4 29 NF4 C41 C30 C 0 1 N N N 74.573 54.775 15.720 1.114 3.814 -2.145 C41 NF4 30 NF4 C42 C31 C 0 1 N N N 72.969 52.395 13.445 5.937 2.574 -2.443 C42 NF4 31 NF4 N10 N1 N 0 1 N N N 70.426 55.686 14.765 2.979 1.387 -0.522 N10 NF4 32 NF4 N19 N2 N 0 1 N N N 71.637 59.285 16.707 -1.690 0.035 -0.052 N19 NF4 33 NF4 O08 O1 O 0 1 N N N 69.876 54.182 16.816 4.053 1.186 1.691 O08 NF4 34 NF4 O09 O2 O 0 1 N N N 68.449 56.109 16.423 5.424 1.077 -0.396 O09 NF4 35 NF4 O17 O3 O 0 1 N N N 70.906 59.216 13.955 1.093 -0.635 0.376 O17 NF4 36 NF4 O21 O4 O 0 1 N N N 72.643 57.866 18.273 -3.317 1.530 0.164 O21 NF4 37 NF4 O22 O5 O 0 1 N N N 73.571 59.929 17.913 -3.913 -0.496 -0.518 O22 NF4 38 NF4 O25 O6 O 0 1 N N N 75.531 61.791 18.862 -6.986 0.104 -2.220 O25 NF4 39 NF4 O30 O7 O 0 1 N N N 73.370 62.855 19.490 -6.366 -2.136 -2.576 O30 NF4 40 NF4 O40 O8 O 0 1 N N N 66.118 51.735 10.878 3.884 -5.741 1.624 O40 NF4 41 NF4 S07 S1 S 0 1 N N N 69.228 55.042 15.817 4.250 0.775 0.345 S07 NF4 42 NF4 H131 H1 H 0 0 N N N 74.422 53.943 13.119 5.120 4.416 -1.680 H131 NF4 43 NF4 H132 H2 H 0 0 N N N 72.998 54.007 12.026 4.935 3.022 -0.589 H132 NF4 44 NF4 H151 H3 H 0 0 N N N 69.010 57.232 14.464 1.346 2.660 -0.186 H151 NF4 45 NF4 H152 H4 H 0 0 N N N 70.127 56.944 13.087 1.869 1.714 1.228 H152 NF4 46 NF4 H242 H5 H 0 0 N N N 75.806 60.049 17.594 -5.538 1.595 -1.996 H242 NF4 47 NF4 H241 H6 H 0 0 N N N 76.465 59.870 19.255 -4.958 0.065 -2.724 H241 NF4 48 NF4 H261 H7 H 0 0 N N N 74.372 60.370 21.203 -6.883 -1.121 0.504 H261 NF4 49 NF4 H281 H8 H 0 0 N N N 72.070 61.078 21.269 -4.386 -2.327 -0.438 H281 NF4 50 NF4 H282 H9 H 0 0 N N N 71.979 60.057 19.794 -5.702 -3.151 0.454 H282 NF4 51 NF4 H021 H10 H 0 0 N N N 65.395 54.455 12.523 4.769 -3.652 -1.612 H021 NF4 52 NF4 H031 H11 H 0 0 N N N 66.998 55.871 14.042 4.990 -1.199 -1.595 H031 NF4 53 NF4 H051 H12 H 0 0 N N N 69.110 52.077 15.303 3.167 -1.062 2.259 H051 NF4 54 NF4 H061 H13 H 0 0 N N N 67.549 50.695 13.716 2.946 -3.514 2.241 H061 NF4 55 NF4 H112 H14 H 0 0 N N N 70.813 54.862 12.870 2.176 1.413 -2.459 H112 NF4 56 NF4 H111 H15 H 0 0 N N N 70.849 53.696 14.235 3.899 0.977 -2.362 H111 NF4 57 NF4 H121 H16 H 0 0 N N N 72.925 55.859 13.640 3.505 3.295 -3.269 H121 NF4 58 NF4 H142 H17 H 0 0 N N N 72.604 55.585 16.009 2.437 3.746 -0.446 H142 NF4 59 NF4 H141 H18 H 0 0 N N N 72.666 53.796 15.860 2.804 5.040 -1.612 H141 NF4 60 NF4 H161 H19 H 0 0 N N N 72.018 57.662 14.703 0.610 0.508 -1.275 H161 NF4 61 NF4 H181 H20 H 0 0 N N N 70.576 57.463 16.779 -0.952 1.997 0.011 H181 NF4 62 NF4 H231 H21 H 0 0 N N N 74.590 58.788 19.419 -5.468 0.728 0.183 H231 NF4 63 NF4 H271 H22 H 0 0 N N N 75.027 62.416 20.862 -8.120 -1.550 -1.549 H271 NF4 64 NF4 H291 H23 H 0 0 N N N 71.319 62.584 19.976 -5.062 -3.748 -2.178 H291 NF4 65 NF4 H292 H24 H 0 0 N N N 71.868 61.731 18.493 -6.714 -3.929 -1.515 H292 NF4 66 NF4 H311 H25 H 0 0 N N N 69.388 60.074 15.658 -0.425 0.020 2.274 H311 NF4 67 NF4 H312 H26 H 0 0 N N N 68.497 58.534 15.902 0.202 1.685 2.221 H312 NF4 68 NF4 H331 H27 H 0 0 N N N 68.633 57.445 18.435 -1.297 3.584 2.445 H331 NF4 69 NF4 H341 H28 H 0 0 N N N 68.240 58.055 20.923 -3.429 4.415 3.355 H341 NF4 70 NF4 H351 H29 H 0 0 N N N 68.374 60.533 21.679 -5.242 2.835 3.882 H351 NF4 71 NF4 H361 H30 H 0 0 N N N 68.949 62.375 19.957 -4.924 0.423 3.499 H361 NF4 72 NF4 H371 H31 H 0 0 N N N 69.377 61.761 17.464 -2.795 -0.407 2.581 H371 NF4 73 NF4 H381 H32 H 0 0 N N N 64.472 52.235 12.017 4.455 -5.664 -0.361 H381 NF4 74 NF4 H391 H33 H 0 0 N N N 64.696 50.347 13.565 2.169 -5.224 -1.213 H391 NF4 75 NF4 H392 H34 H 0 0 N N N 64.648 49.732 11.878 2.205 -6.696 -0.213 H392 NF4 76 NF4 H393 H35 H 0 0 N N N 66.212 49.827 12.755 1.555 -5.181 0.457 H393 NF4 77 NF4 H411 H36 H 0 0 N N N 74.766 54.691 16.800 0.407 4.511 -1.696 H411 NF4 78 NF4 H412 H37 H 0 0 N N N 75.050 53.933 15.196 1.182 4.006 -3.216 H412 NF4 79 NF4 H413 H38 H 0 0 N N N 74.988 55.722 15.346 0.772 2.793 -1.980 H413 NF4 80 NF4 H421 H39 H 0 0 N N N 73.464 51.692 12.759 5.890 2.889 -3.485 H421 NF4 81 NF4 H423 H40 H 0 0 N N N 73.303 52.199 14.475 6.933 2.774 -2.047 H423 NF4 82 NF4 H422 H41 H 0 0 N N N 71.879 52.263 13.382 5.727 1.507 -2.376 H422 NF4 83 NF4 H191 H42 H 0 0 N N N 71.647 60.224 16.362 -1.425 -0.869 -0.282 H191 NF4 84 NF4 H171 H43 H 0 0 N N N 71.497 59.874 14.301 1.103 -0.641 1.343 H171 NF4 85 NF4 H401 H44 H 0 0 N N N 66.227 52.633 10.587 3.247 -5.400 2.266 H401 NF4 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 NF4 O40 C38 SING N N 1 NF4 C38 C39 SING N N 2 NF4 C38 C01 SING N N 3 NF4 C01 C02 DOUB Y N 4 NF4 C01 C06 SING Y N 5 NF4 C13 C42 SING N N 6 NF4 C13 C12 SING N N 7 NF4 C02 C03 SING Y N 8 NF4 C06 C05 DOUB Y N 9 NF4 C11 C12 SING N N 10 NF4 C11 N10 SING N N 11 NF4 O17 C16 SING N N 12 NF4 C03 C04 DOUB Y N 13 NF4 C12 C14 SING N N 14 NF4 C15 C16 SING N N 15 NF4 C15 N10 SING N N 16 NF4 C05 C04 SING Y N 17 NF4 C16 C18 SING N N 18 NF4 N10 S07 SING N N 19 NF4 C04 S07 SING N N 20 NF4 C14 C41 SING N N 21 NF4 S07 O09 DOUB N N 22 NF4 S07 O08 DOUB N N 23 NF4 C18 C31 SING N N 24 NF4 C18 N19 SING N N 25 NF4 C31 C32 SING N N 26 NF4 N19 C20 SING N N 27 NF4 C20 O22 SING N N 28 NF4 C20 O21 DOUB N N 29 NF4 C32 C37 DOUB Y N 30 NF4 C32 C33 SING Y N 31 NF4 O22 C23 SING N N 32 NF4 C37 C36 SING Y N 33 NF4 C24 O25 SING N N 34 NF4 C24 C23 SING N N 35 NF4 C33 C34 DOUB Y N 36 NF4 O25 C27 SING N N 37 NF4 C23 C26 SING N N 38 NF4 O30 C29 SING N N 39 NF4 O30 C27 SING N N 40 NF4 C29 C28 SING N N 41 NF4 C36 C35 DOUB Y N 42 NF4 C27 C26 SING N N 43 NF4 C34 C35 SING Y N 44 NF4 C28 C26 SING N N 45 NF4 C13 H131 SING N N 46 NF4 C13 H132 SING N N 47 NF4 C15 H151 SING N N 48 NF4 C15 H152 SING N N 49 NF4 C24 H242 SING N N 50 NF4 C24 H241 SING N N 51 NF4 C26 H261 SING N N 52 NF4 C28 H281 SING N N 53 NF4 C28 H282 SING N N 54 NF4 C02 H021 SING N N 55 NF4 C03 H031 SING N N 56 NF4 C05 H051 SING N N 57 NF4 C06 H061 SING N N 58 NF4 C11 H112 SING N N 59 NF4 C11 H111 SING N N 60 NF4 C12 H121 SING N N 61 NF4 C14 H142 SING N N 62 NF4 C14 H141 SING N N 63 NF4 C16 H161 SING N N 64 NF4 C18 H181 SING N N 65 NF4 C23 H231 SING N N 66 NF4 C27 H271 SING N N 67 NF4 C29 H291 SING N N 68 NF4 C29 H292 SING N N 69 NF4 C31 H311 SING N N 70 NF4 C31 H312 SING N N 71 NF4 C33 H331 SING N N 72 NF4 C34 H341 SING N N 73 NF4 C35 H351 SING N N 74 NF4 C36 H361 SING N N 75 NF4 C37 H371 SING N N 76 NF4 C38 H381 SING N N 77 NF4 C39 H391 SING N N 78 NF4 C39 H392 SING N N 79 NF4 C39 H393 SING N N 80 NF4 C41 H411 SING N N 81 NF4 C41 H412 SING N N 82 NF4 C41 H413 SING N N 83 NF4 C42 H421 SING N N 84 NF4 C42 H423 SING N N 85 NF4 C42 H422 SING N N 86 NF4 N19 H191 SING N N 87 NF4 O17 H171 SING N N 88 NF4 O40 H401 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 NF4 SMILES ACDLabs 12.01 "C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(C)O)(=O)=O)CC" NF4 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+/m0/s1" NF4 InChIKey InChI 1.03 QJTBJHOQMPDSSA-ACNJIEPASA-N NF4 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" NF4 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" NF4 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" NF4 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 NF4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" NF4 "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~{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 NF4 "Create component" 2019-05-14 RCSB NF4 "Initial release" 2019-08-21 RCSB ##