data_NG4 # _chem_comp.id NG4 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-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 NG4 _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 6OXY _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 NG4 C13 C1 C 0 1 N N N 73.373 54.692 15.849 2.099 4.274 -2.525 C13 NG4 1 NG4 C15 C2 C 0 1 N N N 70.188 56.574 14.396 1.439 2.318 -0.210 C15 NG4 2 NG4 C20 C3 C 0 1 N N N 72.605 58.712 17.888 -2.988 0.264 -0.208 C20 NG4 3 NG4 C24 C4 C 0 1 N N N 75.572 60.008 18.891 -5.447 -0.642 -2.087 C24 NG4 4 NG4 C26 C5 C 0 1 N N S 74.041 60.693 20.428 -5.968 -1.860 -0.041 C26 NG4 5 NG4 C28 C6 C 0 1 N N N 72.466 60.848 20.466 -4.984 -2.975 0.372 C28 NG4 6 NG4 C01 C7 C 0 1 Y N N 67.137 51.441 13.380 4.449 -2.714 0.817 C01 NG4 7 NG4 C02 C8 C 0 1 Y N N 66.788 52.912 13.200 5.070 -2.071 -0.237 C02 NG4 8 NG4 C03 C9 C 0 1 Y N N 67.469 53.952 14.063 4.942 -0.703 -0.384 C03 NG4 9 NG4 C04 C10 C 0 1 Y N N 68.482 53.471 15.088 4.193 0.023 0.524 C04 NG4 10 NG4 C05 C11 C 0 1 Y N N 68.843 52.011 15.258 3.572 -0.620 1.578 C05 NG4 11 NG4 C06 C12 C 0 1 Y N N 68.162 50.977 14.392 3.700 -1.989 1.725 C06 NG4 12 NG4 C11 C13 C 0 1 N N N 71.356 54.354 14.374 3.021 1.980 -2.164 C11 NG4 13 NG4 C12 C14 C 0 1 N N N 72.834 54.732 14.419 3.335 3.386 -2.680 C12 NG4 14 NG4 C14 C15 C 0 1 N N N 73.621 53.748 13.549 3.727 3.312 -4.157 C14 NG4 15 NG4 C16 C16 C 0 1 N N R 71.052 57.713 14.940 0.606 1.035 -0.218 C16 NG4 16 NG4 C18 C17 C 0 1 N N S 70.673 58.062 16.375 -0.843 1.365 0.146 C18 NG4 17 NG4 C23 C18 C 0 1 N N R 74.471 59.632 19.275 -5.161 -0.655 -0.569 C23 NG4 18 NG4 C27 C19 C 0 1 N N R 74.500 61.803 20.076 -6.668 -2.427 -1.309 C27 NG4 19 NG4 C29 C20 C 0 1 N N N 72.191 61.974 19.493 -5.232 -4.100 -0.657 C29 NG4 20 NG4 C31 C21 C 0 1 N N N 69.302 58.734 16.436 -0.904 1.878 1.586 C31 NG4 21 NG4 C32 C22 C 0 1 Y N N 69.050 59.142 17.883 -2.310 2.319 1.903 C32 NG4 22 NG4 C33 C23 C 0 1 Y N N 68.663 58.098 18.924 -2.697 3.623 1.661 C33 NG4 23 NG4 C34 C24 C 0 1 Y N N 68.435 58.530 20.367 -3.986 4.027 1.952 C34 NG4 24 NG4 C35 C25 C 0 1 Y N N 68.587 59.992 20.761 -4.889 3.126 2.485 C35 NG4 25 NG4 C36 C26 C 0 1 Y N N 68.979 61.027 19.722 -4.502 1.821 2.727 C36 NG4 26 NG4 C37 C27 C 0 1 Y N N 69.213 60.600 18.281 -3.214 1.416 2.431 C37 NG4 27 NG4 C39 C28 C 0 1 N N S 66.467 50.410 12.494 4.583 -4.207 0.974 C39 NG4 28 NG4 C40 C29 C 0 1 N N N 65.012 50.229 12.870 3.616 -4.909 0.018 C40 NG4 29 NG4 N10 N1 N 0 1 N N N 70.528 55.330 15.072 2.782 2.032 -0.720 N10 NG4 30 NG4 N19 N2 N 0 1 N N N 71.633 59.024 16.870 -1.665 0.158 0.022 N19 NG4 31 NG4 O08 O1 O 0 1 N N N 69.991 53.971 17.216 3.602 2.268 1.595 O08 NG4 32 NG4 O09 O2 O 0 1 N N N 68.451 55.669 16.659 5.210 2.213 -0.317 O09 NG4 33 NG4 O17 O3 O 0 1 N N N 70.885 58.850 14.148 1.139 0.116 0.738 O17 NG4 34 NG4 O21 O4 O 0 1 N N N 72.638 57.660 18.460 -3.500 1.361 -0.313 O21 NG4 35 NG4 O22 O5 O 0 1 N N N 73.515 59.743 18.131 -3.743 -0.845 -0.321 O22 NG4 36 NG4 O25 O6 O 0 1 N N N 75.486 61.533 18.967 -6.716 -1.316 -2.228 O25 NG4 37 NG4 O30 O7 O 0 1 N N N 73.253 62.709 19.497 -5.757 -3.423 -1.817 O30 NG4 38 NG4 O38 O8 O 0 1 N N N 66.553 50.901 11.186 5.923 -4.600 0.669 O38 NG4 39 NG4 O41 O9 O 0 1 N N N 64.495 49.172 12.101 3.658 -6.319 0.248 O41 NG4 40 NG4 S07 S1 S 0 1 N N N 69.347 54.662 16.106 4.030 1.767 0.336 S07 NG4 41 NG4 H131 H1 H 0 0 N N N 72.808 55.399 16.474 1.237 3.780 -2.975 H131 NG4 42 NG4 H132 H2 H 0 0 N N N 73.263 53.675 16.254 1.906 4.447 -1.466 H132 NG4 43 NG4 H133 H3 H 0 0 N N N 74.437 54.973 15.848 2.271 5.228 -3.023 H133 NG4 44 NG4 H151 H4 H 0 0 N N N 69.127 56.806 14.570 0.961 3.065 -0.844 H151 NG4 45 NG4 H152 H5 H 0 0 N N N 70.367 56.464 13.316 1.510 2.699 0.809 H152 NG4 46 NG4 H241 H6 H 0 0 N N N 75.761 59.677 17.859 -5.519 0.382 -2.451 H241 NG4 47 NG4 H242 H7 H 0 0 N N N 76.367 59.627 19.549 -4.668 -1.184 -2.624 H242 NG4 48 NG4 H261 H8 H 0 0 N N N 74.399 60.329 21.402 -6.660 -1.589 0.757 H261 NG4 49 NG4 H281 H9 H 0 0 N N N 72.122 61.111 21.477 -3.956 -2.619 0.307 H281 NG4 50 NG4 H282 H10 H 0 0 N N N 71.973 59.920 20.141 -5.204 -3.323 1.381 H282 NG4 51 NG4 H021 H11 H 0 0 N N N 66.059 53.211 12.461 5.655 -2.638 -0.946 H021 NG4 52 NG4 H031 H12 H 0 0 N N N 67.242 55.002 13.954 5.428 -0.200 -1.207 H031 NG4 53 NG4 H051 H13 H 0 0 N N N 69.579 51.712 15.990 2.987 -0.054 2.287 H051 NG4 54 NG4 H061 H14 H 0 0 N N N 68.402 49.929 14.493 3.214 -2.491 2.548 H061 NG4 55 NG4 H111 H15 H 0 0 N N N 71.034 54.300 13.324 2.132 1.599 -2.667 H111 NG4 56 NG4 H112 H16 H 0 0 N N N 71.225 53.371 14.849 3.865 1.321 -2.369 H112 NG4 57 NG4 H121 H17 H 0 0 N N N 72.959 55.748 14.016 4.160 3.808 -2.106 H121 NG4 58 NG4 H143 H18 H 0 0 N N N 74.689 54.010 13.573 2.902 2.889 -4.731 H143 NG4 59 NG4 H141 H19 H 0 0 N N N 73.485 52.727 13.936 3.951 4.313 -4.525 H141 NG4 60 NG4 H142 H20 H 0 0 N N N 73.254 53.800 12.513 4.608 2.679 -4.268 H142 NG4 61 NG4 H161 H21 H 0 0 N N N 72.103 57.389 14.926 0.639 0.586 -1.210 H161 NG4 62 NG4 H181 H22 H 0 0 N N N 70.671 57.152 16.993 -1.221 2.132 -0.530 H181 NG4 63 NG4 H231 H23 H 0 0 N N N 74.444 58.618 19.700 -5.509 0.269 -0.108 H231 NG4 64 NG4 H271 H24 H 0 0 N N N 74.989 62.367 20.884 -7.656 -2.835 -1.095 H271 NG4 65 NG4 H291 H25 H 0 0 N N N 71.319 62.559 19.821 -4.295 -4.599 -0.901 H291 NG4 66 NG4 H292 H26 H 0 0 N N N 72.006 61.573 18.485 -5.958 -4.818 -0.275 H292 NG4 67 NG4 H312 H27 H 0 0 N N N 69.292 59.623 15.789 -0.610 1.081 2.268 H312 NG4 68 NG4 H311 H28 H 0 0 N N N 68.525 58.030 16.104 -0.224 2.723 1.699 H311 NG4 69 NG4 H331 H29 H 0 0 N N N 68.551 57.062 18.641 -1.991 4.327 1.244 H331 NG4 70 NG4 H341 H30 H 0 0 N N N 68.165 57.797 21.112 -4.288 5.047 1.763 H341 NG4 71 NG4 H351 H31 H 0 0 N N N 68.415 60.294 21.784 -5.896 3.442 2.713 H351 NG4 72 NG4 H361 H32 H 0 0 N N N 69.091 62.063 20.005 -5.207 1.118 3.144 H361 NG4 73 NG4 H371 H33 H 0 0 N N N 69.495 61.333 17.540 -2.913 0.396 2.617 H371 NG4 74 NG4 H391 H34 H 0 0 N N N 66.992 49.448 12.591 4.346 -4.488 2.000 H391 NG4 75 NG4 H401 H35 H 0 0 N N N 64.454 51.153 12.659 2.604 -4.543 0.191 H401 NG4 76 NG4 H402 H36 H 0 0 N N N 64.930 49.988 13.940 3.906 -4.700 -1.012 H402 NG4 77 NG4 H191 H37 H 0 0 N N N 71.622 59.948 16.488 -1.256 -0.718 0.107 H191 NG4 78 NG4 H171 H38 H 0 0 N N N 71.423 59.555 14.488 1.089 0.426 1.653 H171 NG4 79 NG4 H381 H39 H 0 0 N N N 67.466 51.015 10.949 6.201 -4.381 -0.231 H381 NG4 80 NG4 H411 H40 H 0 0 N N N 63.580 49.039 12.320 3.069 -6.829 -0.325 H411 NG4 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 NG4 O38 C39 SING N N 1 NG4 O41 C40 SING N N 2 NG4 C39 C40 SING N N 3 NG4 C39 C01 SING N N 4 NG4 C02 C01 DOUB Y N 5 NG4 C02 C03 SING Y N 6 NG4 C01 C06 SING Y N 7 NG4 C14 C12 SING N N 8 NG4 C03 C04 DOUB Y N 9 NG4 O17 C16 SING N N 10 NG4 C11 C12 SING N N 11 NG4 C11 N10 SING N N 12 NG4 C06 C05 DOUB Y N 13 NG4 C15 C16 SING N N 14 NG4 C15 N10 SING N N 15 NG4 C12 C13 SING N N 16 NG4 C16 C18 SING N N 17 NG4 N10 S07 SING N N 18 NG4 C04 C05 SING Y N 19 NG4 C04 S07 SING N N 20 NG4 S07 O09 DOUB N N 21 NG4 S07 O08 DOUB N N 22 NG4 C18 C31 SING N N 23 NG4 C18 N19 SING N N 24 NG4 C31 C32 SING N N 25 NG4 N19 C20 SING N N 26 NG4 C32 C37 DOUB Y N 27 NG4 C32 C33 SING Y N 28 NG4 C20 O22 SING N N 29 NG4 C20 O21 DOUB N N 30 NG4 O22 C23 SING N N 31 NG4 C37 C36 SING Y N 32 NG4 C24 O25 SING N N 33 NG4 C24 C23 SING N N 34 NG4 C33 C34 DOUB Y N 35 NG4 O25 C27 SING N N 36 NG4 C23 C26 SING N N 37 NG4 C29 O30 SING N N 38 NG4 C29 C28 SING N N 39 NG4 O30 C27 SING N N 40 NG4 C36 C35 DOUB Y N 41 NG4 C27 C26 SING N N 42 NG4 C34 C35 SING Y N 43 NG4 C26 C28 SING N N 44 NG4 C13 H131 SING N N 45 NG4 C13 H132 SING N N 46 NG4 C13 H133 SING N N 47 NG4 C15 H151 SING N N 48 NG4 C15 H152 SING N N 49 NG4 C24 H241 SING N N 50 NG4 C24 H242 SING N N 51 NG4 C26 H261 SING N N 52 NG4 C28 H281 SING N N 53 NG4 C28 H282 SING N N 54 NG4 C02 H021 SING N N 55 NG4 C03 H031 SING N N 56 NG4 C05 H051 SING N N 57 NG4 C06 H061 SING N N 58 NG4 C11 H111 SING N N 59 NG4 C11 H112 SING N N 60 NG4 C12 H121 SING N N 61 NG4 C14 H143 SING N N 62 NG4 C14 H141 SING N N 63 NG4 C14 H142 SING N N 64 NG4 C16 H161 SING N N 65 NG4 C18 H181 SING N N 66 NG4 C23 H231 SING N N 67 NG4 C27 H271 SING N N 68 NG4 C29 H291 SING N N 69 NG4 C29 H292 SING N N 70 NG4 C31 H312 SING N N 71 NG4 C31 H311 SING N N 72 NG4 C33 H331 SING N N 73 NG4 C34 H341 SING N N 74 NG4 C35 H351 SING N N 75 NG4 C36 H361 SING N N 76 NG4 C37 H371 SING N N 77 NG4 C39 H391 SING N N 78 NG4 C40 H401 SING N N 79 NG4 C40 H402 SING N N 80 NG4 N19 H191 SING N N 81 NG4 O17 H171 SING N N 82 NG4 O38 H381 SING N N 83 NG4 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 NG4 SMILES ACDLabs 12.01 "CC(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(CO)O)(=O)=O)C" NG4 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" NG4 InChIKey InChI 1.03 PRPRGSSTKWEYGS-WBKISLEQSA-N NG4 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" NG4 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" NG4 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" NG4 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 NG4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate" NG4 "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~{S})-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 NG4 "Create component" 2019-05-14 RCSB NG4 "Initial release" 2019-08-21 RCSB ##