data_NF7 # _chem_comp.id NF7 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H40 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 592.701 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NF7 _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 6OXX _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 NF7 C13 C1 C 0 1 N N R 71.047 57.633 15.158 0.311 1.073 0.240 C13 NF7 1 NF7 C15 C2 C 0 1 N N S 70.683 57.983 16.624 1.329 -0.000 -0.154 C15 NF7 2 NF7 C17 C3 C 0 1 N N N 72.645 58.606 18.168 3.759 -0.077 -0.310 C17 NF7 3 NF7 C20 C4 C 0 1 N N R 74.291 59.669 19.653 6.121 -0.262 -0.600 C20 NF7 4 NF7 C21 C5 C 0 1 N N N 75.743 60.282 19.208 6.607 0.724 -1.685 C21 NF7 5 NF7 C24 C6 C 0 1 N N R 74.459 61.926 20.160 8.393 0.567 -0.235 C24 NF7 6 NF7 C26 C7 C 0 1 N N N 72.128 61.804 19.846 8.372 0.829 2.103 C26 NF7 7 NF7 C28 C8 C 0 1 N N N 69.313 58.662 16.713 0.939 -1.332 0.490 C28 NF7 8 NF7 C01 C9 C 0 1 Y N N 67.312 51.345 13.579 -6.641 -0.668 0.038 C01 NF7 9 NF7 C02 C10 C 0 1 Y N N 66.870 52.796 13.437 -5.493 -1.318 0.451 C02 NF7 10 NF7 C03 C11 C 0 1 Y N N 67.507 53.839 14.360 -4.379 -0.588 0.821 C03 NF7 11 NF7 C04 C12 C 0 1 Y N N 68.532 53.371 15.349 -4.413 0.794 0.776 C04 NF7 12 NF7 C05 C13 C 0 1 Y N N 68.989 51.919 15.480 -5.560 1.444 0.363 C05 NF7 13 NF7 C06 C14 C 0 1 Y N N 68.369 50.888 14.563 -6.674 0.714 -0.007 C06 NF7 14 NF7 C11 C15 C 0 1 N N N 71.419 54.238 14.710 -2.067 2.964 -0.972 C11 NF7 15 NF7 C12 C16 C 0 1 N N N 70.179 56.482 14.661 -1.055 0.721 -0.352 C12 NF7 16 NF7 C23 C17 C 0 1 N N S 73.850 60.523 20.572 7.331 -0.410 0.343 C23 NF7 17 NF7 C25 C18 C 0 1 N N N 72.360 60.749 20.588 6.994 0.243 1.707 C25 NF7 18 NF7 C29 C19 C 0 1 Y N N 69.051 59.085 18.180 1.869 -2.415 0.006 C29 NF7 19 NF7 C30 C20 C 0 1 Y N N 69.193 60.551 18.589 3.035 -2.686 0.697 C30 NF7 20 NF7 C31 C21 C 0 1 Y N N 68.937 60.968 20.026 3.887 -3.679 0.253 C31 NF7 21 NF7 C32 C22 C 0 1 Y N N 68.531 59.916 21.079 3.574 -4.402 -0.883 C32 NF7 22 NF7 C33 C23 C 0 1 Y N N 68.389 58.438 20.670 2.408 -4.131 -1.575 C33 NF7 23 NF7 C34 C24 C 0 1 Y N N 68.635 58.021 19.241 1.553 -3.141 -1.127 C34 NF7 24 NF7 C35 C25 C 0 1 N N N 67.892 49.820 11.833 -8.679 -1.809 0.870 C35 NF7 25 NF7 C36 C26 C 0 1 N N N 72.956 54.636 14.753 -2.546 2.513 -2.354 C36 NF7 26 NF7 C37 C27 C 0 1 N N N 73.467 54.619 16.190 -3.986 2.006 -2.253 C37 NF7 27 NF7 C38 C28 C 0 1 N N R 66.708 50.306 12.634 -7.853 -1.464 -0.371 C38 NF7 28 NF7 C40 C29 C 0 1 N N N 73.757 53.591 13.923 -2.489 3.695 -3.324 C40 NF7 29 NF7 N10 N1 N 0 1 N N N 70.572 55.249 15.415 -2.000 1.806 -0.077 N10 NF7 30 NF7 N16 N2 N 0 1 N N N 71.668 58.920 17.070 2.661 0.396 0.311 N16 NF7 31 NF7 O08 O1 O 0 1 N N N 68.401 55.596 16.937 -3.445 3.049 1.491 O08 NF7 32 NF7 O09 O2 O 0 1 N N N 69.916 53.909 17.609 -2.305 0.946 2.216 O09 NF7 33 NF7 O14 O3 O 0 1 N N N 70.843 58.745 14.360 0.212 1.136 1.664 O14 NF7 34 NF7 O18 O4 O 0 1 N N N 72.673 57.551 18.747 3.645 -0.833 -1.255 O18 NF7 35 NF7 O19 O5 O 0 1 N N N 73.511 59.681 18.445 4.983 0.287 0.117 O19 NF7 36 NF7 O22 O6 O 0 1 N N N 75.504 61.589 19.065 7.640 1.498 -1.043 O22 NF7 37 NF7 O27 O7 O 0 1 N N N 73.532 62.626 19.682 8.970 1.267 0.874 O27 NF7 38 NF7 O39 O8 O 0 1 N N N 65.828 50.974 11.800 -7.436 -2.670 -1.015 O39 NF7 39 NF7 O41 O9 O 0 1 N N N 68.665 50.924 11.449 -9.886 -2.462 0.472 O41 NF7 40 NF7 S07 S1 S 0 1 N N N 69.345 54.590 16.443 -2.993 1.725 1.246 S07 NF7 41 NF7 H131 H1 H 0 0 N N N 72.101 57.320 15.127 0.636 2.040 -0.145 H131 NF7 42 NF7 H151 H2 H 0 0 N N N 70.690 57.069 17.237 1.340 -0.110 -1.238 H151 NF7 43 NF7 H201 H3 H 0 0 N N N 74.436 58.647 20.034 5.864 -1.223 -1.044 H201 NF7 44 NF7 H211 H4 H 0 0 N N N 76.082 59.839 18.260 7.014 0.180 -2.537 H211 NF7 45 NF7 H212 H5 H 0 0 N N N 76.499 60.104 19.987 5.789 1.370 -2.004 H212 NF7 46 NF7 H241 H6 H 0 0 N N N 74.965 62.371 21.030 9.149 0.043 -0.820 H241 NF7 47 NF7 H261 H7 H 0 0 N N N 71.376 62.443 20.331 8.245 1.664 2.791 H261 NF7 48 NF7 H262 H8 H 0 0 N N N 71.761 61.491 18.857 8.995 0.058 2.557 H262 NF7 49 NF7 H282 H9 H 0 0 N N N 69.300 59.551 16.065 1.014 -1.248 1.574 H282 NF7 50 NF7 H281 H10 H 0 0 N N N 68.532 57.959 16.387 -0.085 -1.583 0.215 H281 NF7 51 NF7 H021 H11 H 0 0 N N N 66.128 53.081 12.706 -5.467 -2.398 0.486 H021 NF7 52 NF7 H031 H12 H 0 0 N N N 67.226 54.880 14.300 -3.483 -1.096 1.144 H031 NF7 53 NF7 H051 H13 H 0 0 N N N 69.735 51.636 16.208 -5.586 2.523 0.328 H051 NF7 54 NF7 H061 H14 H 0 0 N N N 68.672 49.852 14.609 -7.570 1.222 -0.330 H061 NF7 55 NF7 H111 H15 H 0 0 N N N 71.096 54.170 13.661 -1.077 3.413 -1.060 H111 NF7 56 NF7 H112 H16 H 0 0 N N N 71.289 53.260 15.197 -2.764 3.697 -0.567 H112 NF7 57 NF7 H122 H17 H 0 0 N N N 69.118 56.709 14.843 -0.961 0.586 -1.429 H122 NF7 58 NF7 H121 H18 H 0 0 N N N 70.342 56.329 13.584 -1.420 -0.201 0.100 H121 NF7 59 NF7 H231 H19 H 0 0 N N N 74.198 60.270 21.584 7.687 -1.437 0.423 H231 NF7 60 NF7 H251 H20 H 0 0 N N N 72.015 60.927 21.617 6.662 -0.504 2.429 H251 NF7 61 NF7 H252 H21 H 0 0 N N N 71.840 59.873 20.173 6.250 1.032 1.592 H252 NF7 62 NF7 H301 H22 H 0 0 N N N 69.476 61.291 17.855 3.280 -2.122 1.585 H301 NF7 63 NF7 H311 H23 H 0 0 N N N 69.039 62.004 20.312 4.799 -3.890 0.793 H311 NF7 64 NF7 H321 H24 H 0 0 N N N 68.347 60.215 22.100 4.240 -5.177 -1.231 H321 NF7 65 NF7 H331 H25 H 0 0 N N N 68.113 57.699 21.407 2.164 -4.695 -2.463 H331 NF7 66 NF7 H341 H26 H 0 0 N N N 68.523 56.986 18.953 0.640 -2.933 -1.665 H341 NF7 67 NF7 H352 H27 H 0 0 N N N 67.538 49.288 10.938 -8.103 -2.471 1.517 H352 NF7 68 NF7 H351 H28 H 0 0 N N N 68.500 49.140 12.448 -8.922 -0.894 1.410 H351 NF7 69 NF7 H361 H29 H 0 0 N N N 73.086 55.637 14.316 -1.903 1.712 -2.718 H361 NF7 70 NF7 H372 H30 H 0 0 N N N 72.908 55.354 16.787 -4.611 2.774 -1.798 H372 NF7 71 NF7 H371 H31 H 0 0 N N N 73.325 53.615 16.618 -4.361 1.776 -3.251 H371 NF7 72 NF7 H373 H32 H 0 0 N N N 74.537 54.875 16.202 -4.012 1.105 -1.640 H373 NF7 73 NF7 H381 H33 H 0 0 N N N 66.240 49.484 13.196 -8.459 -0.876 -1.059 H381 NF7 74 NF7 H402 H34 H 0 0 N N N 74.826 53.850 13.941 -1.463 4.057 -3.396 H402 NF7 75 NF7 H403 H35 H 0 0 N N N 73.615 52.591 14.358 -2.830 3.374 -4.308 H403 NF7 76 NF7 H401 H36 H 0 0 N N N 73.396 53.594 12.884 -3.132 4.496 -2.960 H401 NF7 77 NF7 H161 H37 H 0 0 N N N 71.708 59.819 16.634 2.752 0.999 1.065 H161 NF7 78 NF7 H141 H38 H 0 0 N N N 71.384 59.462 14.670 -0.073 0.308 2.075 H141 NF7 79 NF7 H391 H39 H 0 0 N N N 65.083 51.280 12.304 -6.891 -3.244 -0.460 H391 NF7 80 NF7 H411 H40 H 0 0 N N N 69.413 50.627 10.944 -10.460 -2.710 1.210 H411 NF7 81 # # 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 NF7 O41 C35 SING N N 1 NF7 O39 C38 SING N N 2 NF7 C35 C38 SING N N 3 NF7 C38 C01 SING N N 4 NF7 C02 C01 DOUB Y N 5 NF7 C02 C03 SING Y N 6 NF7 C01 C06 SING Y N 7 NF7 C40 C36 SING N N 8 NF7 C03 C04 DOUB Y N 9 NF7 O14 C13 SING N N 10 NF7 C06 C05 DOUB Y N 11 NF7 C12 C13 SING N N 12 NF7 C12 N10 SING N N 13 NF7 C11 C36 SING N N 14 NF7 C11 N10 SING N N 15 NF7 C36 C37 SING N N 16 NF7 C13 C15 SING N N 17 NF7 C04 C05 SING Y N 18 NF7 C04 S07 SING N N 19 NF7 N10 S07 SING N N 20 NF7 S07 O08 DOUB N N 21 NF7 S07 O09 DOUB N N 22 NF7 C15 C28 SING N N 23 NF7 C15 N16 SING N N 24 NF7 C28 C29 SING N N 25 NF7 N16 C17 SING N N 26 NF7 C17 O19 SING N N 27 NF7 C17 O18 DOUB N N 28 NF7 C29 C30 DOUB Y N 29 NF7 C29 C34 SING Y N 30 NF7 O19 C20 SING N N 31 NF7 C30 C31 SING Y N 32 NF7 O22 C21 SING N N 33 NF7 O22 C24 SING N N 34 NF7 C21 C20 SING N N 35 NF7 C34 C33 DOUB Y N 36 NF7 C20 C23 SING N N 37 NF7 O27 C26 SING N N 38 NF7 O27 C24 SING N N 39 NF7 C26 C25 SING N N 40 NF7 C31 C32 DOUB Y N 41 NF7 C24 C23 SING N N 42 NF7 C23 C25 SING N N 43 NF7 C33 C32 SING Y N 44 NF7 C13 H131 SING N N 45 NF7 C15 H151 SING N N 46 NF7 C20 H201 SING N N 47 NF7 C21 H211 SING N N 48 NF7 C21 H212 SING N N 49 NF7 C24 H241 SING N N 50 NF7 C26 H261 SING N N 51 NF7 C26 H262 SING N N 52 NF7 C28 H282 SING N N 53 NF7 C28 H281 SING N N 54 NF7 C02 H021 SING N N 55 NF7 C03 H031 SING N N 56 NF7 C05 H051 SING N N 57 NF7 C06 H061 SING N N 58 NF7 C11 H111 SING N N 59 NF7 C11 H112 SING N N 60 NF7 C12 H122 SING N N 61 NF7 C12 H121 SING N N 62 NF7 C23 H231 SING N N 63 NF7 C25 H251 SING N N 64 NF7 C25 H252 SING N N 65 NF7 C30 H301 SING N N 66 NF7 C31 H311 SING N N 67 NF7 C32 H321 SING N N 68 NF7 C33 H331 SING N N 69 NF7 C34 H341 SING N N 70 NF7 C35 H352 SING N N 71 NF7 C35 H351 SING N N 72 NF7 C36 H361 SING N N 73 NF7 C37 H372 SING N N 74 NF7 C37 H371 SING N N 75 NF7 C37 H373 SING N N 76 NF7 C38 H381 SING N N 77 NF7 C40 H402 SING N N 78 NF7 C40 H403 SING N N 79 NF7 C40 H401 SING N N 80 NF7 N16 H161 SING N N 81 NF7 O14 H141 SING N N 82 NF7 O39 H391 SING N N 83 NF7 O41 H411 SING N N 84 # # 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 NF7 SMILES ACDLabs 12.01 "C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)C)S(c4ccc(cc4)C(CO)O)(=O)=O)O" NF7 InChI InChI 1.03 "InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(36,37)22-10-8-21(9-11-22)26(34)17-32)16-25(33)24(14-20-6-4-3-5-7-20)30-29(35)40-27-18-39-28-23(27)12-13-38-28/h3-11,19,23-28,32-34H,12-18H2,1-2H3,(H,30,35)/t23-,24-,25+,26-,27-,28+/m0/s1" NF7 InChIKey InChI 1.03 PRPRGSSTKWEYGS-HJCZHRQASA-N NF7 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(cc4)[C@@H](O)CO" NF7 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(cc4)[CH](O)CO" NF7 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)[C@H](CO)O" NF7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(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 NF7 "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)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" NF7 "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-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 NF7 "Create component" 2019-05-14 RCSB NF7 "Initial release" 2019-08-21 RCSB ##