data_0TQ # _chem_comp.id 0TQ _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H42 N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-08 _chem_comp.pdbx_modified_date 2012-07-13 _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 642.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TQ _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 4FE6 _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 0TQ O8 O8 O 0 1 N N N -11.407 15.512 36.802 -4.942 -5.041 -0.095 O8 0TQ 1 0TQ C34 C34 C 0 1 N N N -10.822 15.672 35.697 -4.459 -3.976 0.248 C34 0TQ 2 0TQ N3 N3 N 0 1 N N N -9.917 16.587 35.392 -3.342 -3.815 0.977 N3 0TQ 3 0TQ C35 C35 C 0 1 N N N -11.126 14.752 34.624 -4.991 -2.646 -0.069 C35 0TQ 4 0TQ C36 C36 C 0 1 N N N -12.089 13.622 34.780 -6.108 -2.350 -0.794 C36 0TQ 5 0TQ C37 C37 C 0 1 N N N -12.403 12.685 33.684 -6.573 -0.922 -0.913 C37 0TQ 6 0TQ N4 N4 N 0 1 N N N -12.691 13.476 35.978 -6.803 -3.345 -1.410 N4 0TQ 7 0TQ C38 C38 C 0 1 N N N -13.165 12.209 36.484 -8.003 -3.028 -2.188 C38 0TQ 8 0TQ C32 C32 C 0 1 Y N N -10.257 15.245 33.539 -4.052 -1.694 0.569 C32 0TQ 9 0TQ C31 C31 C 0 1 Y N N -9.599 16.361 34.091 -3.066 -2.470 1.192 C31 0TQ 10 0TQ C30 C30 C 0 1 Y N N -8.706 17.040 33.297 -2.039 -1.833 1.880 C30 0TQ 11 0TQ C29 C29 C 0 1 Y N N -8.484 16.670 31.996 -1.998 -0.455 1.943 C29 0TQ 12 0TQ C33 C33 C 0 1 Y N N -10.045 14.857 32.229 -4.002 -0.306 0.638 C33 0TQ 13 0TQ C28 C28 C 0 1 Y N N -9.124 15.578 31.476 -2.975 0.308 1.326 C28 0TQ 14 0TQ S1 S1 S 0 1 N N N -8.869 15.202 29.970 -2.906 2.067 1.418 S1 0TQ 15 0TQ O4 O4 O 0 1 N N N -7.660 15.817 29.466 -4.233 2.531 1.215 O4 0TQ 16 0TQ O5 O5 O 0 1 N N N -8.784 13.792 29.908 -2.142 2.378 2.576 O5 0TQ 17 0TQ N2 N2 N 0 1 N N N -10.149 15.785 29.301 -2.023 2.591 0.120 N2 0TQ 18 0TQ C15 C15 C 0 1 N N N -11.412 15.017 29.294 -2.693 2.901 -1.145 C15 0TQ 19 0TQ C16 C16 C 0 1 N N N -12.079 15.107 27.927 -2.995 4.400 -1.209 C16 0TQ 20 0TQ C24 C24 C 0 1 N N N -13.543 14.794 28.157 -3.581 4.744 -2.580 C24 0TQ 21 0TQ C23 C23 C 0 1 N N N -11.463 13.986 27.106 -4.003 4.764 -0.117 C23 0TQ 22 0TQ C14 C14 C 0 1 N N N -10.210 17.216 28.918 -0.570 2.746 0.236 C14 0TQ 23 0TQ C6 C6 C 0 1 N N R -10.049 17.537 27.453 0.120 1.478 -0.271 C6 0TQ 24 0TQ O3 O3 O 0 1 N N N -10.305 18.925 27.302 -0.133 1.324 -1.669 O3 0TQ 25 0TQ C5 C5 C 0 1 N N S -8.649 17.335 26.914 1.627 1.588 -0.034 C5 0TQ 26 0TQ C7 C7 C 0 1 N N N -7.569 18.330 27.409 2.195 2.726 -0.886 C7 0TQ 27 0TQ C8 C8 C 0 1 Y N N -6.225 18.007 26.783 3.655 2.915 -0.562 C8 0TQ 28 0TQ C10 C10 C 0 1 Y N N -5.656 16.750 26.994 4.615 2.217 -1.269 C10 0TQ 29 0TQ C12 C12 C 0 1 Y N N -4.444 16.470 26.391 5.954 2.390 -0.972 C12 0TQ 30 0TQ C13 C13 C 0 1 Y N N -3.750 17.372 25.562 6.332 3.262 0.032 C13 0TQ 31 0TQ C11 C11 C 0 1 Y N N -4.339 18.622 25.370 5.371 3.960 0.739 C11 0TQ 32 0TQ C9 C9 C 0 1 Y N N -5.549 18.938 25.973 4.033 3.792 0.438 C9 0TQ 33 0TQ N1 N1 N 0 1 N N N -8.886 17.477 25.510 2.274 0.328 -0.409 N1 0TQ 34 0TQ C3 C3 C 0 1 N N N -8.439 16.557 24.636 3.452 -0.016 0.147 C3 0TQ 35 0TQ O2 O2 O 0 1 N N N -8.110 15.420 24.934 3.978 0.718 0.960 O2 0TQ 36 0TQ O1 O1 O 0 1 N N N -8.378 17.024 23.274 4.046 -1.174 -0.197 O1 0TQ 37 0TQ C4 C4 C 0 1 N N R -8.157 16.115 22.203 5.313 -1.480 0.442 C4 0TQ 38 0TQ C2 C2 C 0 1 N N S -6.835 16.556 21.613 6.180 -2.367 -0.473 C2 0TQ 39 0TQ C26 C26 C 0 1 N N N -5.913 17.186 22.656 5.343 -2.789 -1.708 C26 0TQ 40 0TQ C27 C27 C 0 1 N N N -5.774 18.622 22.209 5.877 -4.224 -1.949 C27 0TQ 41 0TQ O7 O7 O 0 1 N N N -6.942 18.862 21.435 6.106 -4.765 -0.639 O7 0TQ 42 0TQ C25 C25 C 0 1 N N R -7.202 17.671 20.669 6.317 -3.706 0.304 C25 0TQ 43 0TQ O6 O6 O 0 1 N N N -8.580 17.439 20.286 5.220 -3.706 1.242 O6 0TQ 44 0TQ C1 C1 C 0 1 N N N -9.191 16.472 21.145 5.088 -2.342 1.704 C1 0TQ 45 0TQ H1 H1 H 0 1 N N N -9.545 17.295 35.992 -2.797 -4.544 1.311 H1 0TQ 46 0TQ H2 H2 H 0 1 N N N -13.134 11.942 34.034 -5.830 -0.342 -1.460 H2 0TQ 47 0TQ H3 H3 H 0 1 N N N -12.825 13.242 32.835 -7.523 -0.892 -1.448 H3 0TQ 48 0TQ H4 H4 H 0 1 N N N -11.483 12.172 33.365 -6.704 -0.498 0.083 H4 0TQ 49 0TQ H5 H5 H 0 1 N N N -12.037 13.813 36.655 -6.504 -4.265 -1.334 H5 0TQ 50 0TQ H6 H6 H 0 1 N N N -13.615 12.355 37.477 -8.420 -3.945 -2.603 H6 0TQ 51 0TQ H7 H7 H 0 1 N N N -13.919 11.799 35.796 -8.740 -2.553 -1.542 H7 0TQ 52 0TQ H8 H8 H 0 1 N N N -12.321 11.507 36.564 -7.740 -2.349 -3.000 H8 0TQ 53 0TQ H9 H9 H 0 1 N N N -8.168 17.882 33.707 -1.272 -2.418 2.366 H9 0TQ 54 0TQ H10 H10 H 0 1 N N N -7.804 17.241 31.381 -1.197 0.032 2.479 H10 0TQ 55 0TQ H11 H11 H 0 1 N N N -10.578 14.020 31.803 -4.764 0.288 0.156 H11 0TQ 56 0TQ H12 H12 H 0 1 N N N -12.090 15.428 30.056 -2.045 2.625 -1.977 H12 0TQ 57 0TQ H13 H13 H 0 1 N N N -11.197 13.963 29.524 -3.625 2.340 -1.210 H13 0TQ 58 0TQ H14 H14 H 0 1 N N N -11.933 16.092 27.459 -2.074 4.963 -1.056 H14 0TQ 59 0TQ H15 H15 H 0 1 N N N -14.002 15.598 28.751 -4.502 4.181 -2.733 H15 0TQ 60 0TQ H16 H16 H 0 1 N N N -14.058 14.715 27.188 -3.796 5.812 -2.625 H16 0TQ 61 0TQ H17 H17 H 0 1 N N N -13.633 13.841 28.699 -2.863 4.485 -3.358 H17 0TQ 62 0TQ H18 H18 H 0 1 N N N -10.398 14.201 26.931 -3.585 4.519 0.859 H18 0TQ 63 0TQ H19 H19 H 0 1 N N N -11.560 13.036 27.652 -4.217 5.832 -0.163 H19 0TQ 64 0TQ H20 H20 H 0 1 N N N -11.985 13.909 26.141 -4.923 4.201 -0.270 H20 0TQ 65 0TQ H21 H21 H 0 1 N N N -9.411 17.740 29.463 -0.247 3.599 -0.360 H21 0TQ 66 0TQ H22 H22 H 0 1 N N N -11.188 17.604 29.238 -0.305 2.911 1.280 H22 0TQ 67 0TQ H23 H23 H 0 1 N N N -10.760 16.940 26.863 -0.270 0.613 0.266 H23 0TQ 68 0TQ H24 H24 H 0 1 N N N -11.176 19.124 27.624 0.187 2.059 -2.210 H24 0TQ 69 0TQ H25 H25 H 0 1 N N N -8.318 16.312 27.144 1.816 1.794 1.019 H25 0TQ 70 0TQ H26 H26 H 0 1 N N N -7.485 18.259 28.504 2.086 2.479 -1.942 H26 0TQ 71 0TQ H27 H27 H 0 1 N N N -7.863 19.352 27.129 1.653 3.646 -0.670 H27 0TQ 72 0TQ H28 H28 H 0 1 N N N -6.150 16.015 27.612 4.320 1.535 -2.053 H28 0TQ 73 0TQ H29 H29 H 0 1 N N N -4.002 15.500 26.566 6.705 1.844 -1.524 H29 0TQ 74 0TQ H30 H30 H 0 1 N N N -2.810 17.110 25.099 7.378 3.397 0.264 H30 0TQ 75 0TQ H31 H31 H 0 1 N N N -3.848 19.353 24.745 5.667 4.641 1.523 H31 0TQ 76 0TQ H32 H32 H 0 1 N N N -5.979 19.916 25.818 3.282 4.337 0.990 H32 0TQ 77 0TQ H33 H33 H 0 1 N N N -9.391 18.272 25.174 1.854 -0.258 -1.058 H33 0TQ 78 0TQ H34 H34 H 0 1 N N N -8.175 15.052 22.486 5.843 -0.562 0.697 H34 0TQ 79 0TQ H35 H35 H 0 1 N N N -6.334 15.730 21.087 7.132 -1.907 -0.738 H35 0TQ 80 0TQ H36 H36 H 0 1 N N N -6.363 17.131 23.658 4.278 -2.800 -1.476 H36 0TQ 81 0TQ H37 H37 H 0 1 N N N -4.934 16.684 22.666 5.550 -2.144 -2.562 H37 0TQ 82 0TQ H38 H38 H 0 1 N N N -4.868 18.755 21.599 5.134 -4.819 -2.480 H38 0TQ 83 0TQ H39 H39 H 0 1 N N N -5.735 19.298 23.076 6.808 -4.191 -2.515 H39 0TQ 84 0TQ H40 H40 H 0 1 N N N -6.549 17.633 19.785 7.286 -3.791 0.796 H40 0TQ 85 0TQ H41 H41 H 0 1 N N N -10.087 16.898 21.619 5.845 -2.122 2.456 H41 0TQ 86 0TQ H42 H42 H 0 1 N N N -9.471 15.577 20.570 4.090 -2.173 2.107 H42 0TQ 87 # 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 0TQ O6 C25 SING N N 1 0TQ O6 C1 SING N N 2 0TQ C25 O7 SING N N 3 0TQ C25 C2 SING N N 4 0TQ C1 C4 SING N N 5 0TQ O7 C27 SING N N 6 0TQ C2 C4 SING N N 7 0TQ C2 C26 SING N N 8 0TQ C4 O1 SING N N 9 0TQ C27 C26 SING N N 10 0TQ O1 C3 SING N N 11 0TQ C3 O2 DOUB N N 12 0TQ C3 N1 SING N N 13 0TQ C11 C13 DOUB Y N 14 0TQ C11 C9 SING Y N 15 0TQ N1 C5 SING N N 16 0TQ C13 C12 SING Y N 17 0TQ C9 C8 DOUB Y N 18 0TQ C12 C10 DOUB Y N 19 0TQ C8 C10 SING Y N 20 0TQ C8 C7 SING N N 21 0TQ C5 C7 SING N N 22 0TQ C5 C6 SING N N 23 0TQ C23 C16 SING N N 24 0TQ O3 C6 SING N N 25 0TQ C6 C14 SING N N 26 0TQ C16 C24 SING N N 27 0TQ C16 C15 SING N N 28 0TQ C14 N2 SING N N 29 0TQ C15 N2 SING N N 30 0TQ N2 S1 SING N N 31 0TQ O4 S1 DOUB N N 32 0TQ O5 S1 DOUB N N 33 0TQ S1 C28 SING N N 34 0TQ C28 C29 DOUB Y N 35 0TQ C28 C33 SING Y N 36 0TQ C29 C30 SING Y N 37 0TQ C33 C32 DOUB Y N 38 0TQ C30 C31 DOUB Y N 39 0TQ C32 C31 SING Y N 40 0TQ C32 C35 SING N N 41 0TQ C37 C36 SING N N 42 0TQ C31 N3 SING N N 43 0TQ C35 C36 DOUB N Z 44 0TQ C35 C34 SING N N 45 0TQ C36 N4 SING N N 46 0TQ N3 C34 SING N N 47 0TQ C34 O8 DOUB N N 48 0TQ N4 C38 SING N N 49 0TQ N3 H1 SING N N 50 0TQ C37 H2 SING N N 51 0TQ C37 H3 SING N N 52 0TQ C37 H4 SING N N 53 0TQ N4 H5 SING N N 54 0TQ C38 H6 SING N N 55 0TQ C38 H7 SING N N 56 0TQ C38 H8 SING N N 57 0TQ C30 H9 SING N N 58 0TQ C29 H10 SING N N 59 0TQ C33 H11 SING N N 60 0TQ C15 H12 SING N N 61 0TQ C15 H13 SING N N 62 0TQ C16 H14 SING N N 63 0TQ C24 H15 SING N N 64 0TQ C24 H16 SING N N 65 0TQ C24 H17 SING N N 66 0TQ C23 H18 SING N N 67 0TQ C23 H19 SING N N 68 0TQ C23 H20 SING N N 69 0TQ C14 H21 SING N N 70 0TQ C14 H22 SING N N 71 0TQ C6 H23 SING N N 72 0TQ O3 H24 SING N N 73 0TQ C5 H25 SING N N 74 0TQ C7 H26 SING N N 75 0TQ C7 H27 SING N N 76 0TQ C10 H28 SING N N 77 0TQ C12 H29 SING N N 78 0TQ C13 H30 SING N N 79 0TQ C11 H31 SING N N 80 0TQ C9 H32 SING N N 81 0TQ N1 H33 SING N N 82 0TQ C4 H34 SING N N 83 0TQ C2 H35 SING N N 84 0TQ C26 H36 SING N N 85 0TQ C26 H37 SING N N 86 0TQ C27 H38 SING N N 87 0TQ C27 H39 SING N N 88 0TQ C25 H40 SING N N 89 0TQ C1 H41 SING N N 90 0TQ C1 H42 SING N N 91 # 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 0TQ SMILES ACDLabs 12.01 "O=C2C(=C(\NC)C)/c1cc(ccc1N2)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5" 0TQ InChI InChI 1.03 ;InChI=1S/C32H42N4O8S/c1-19(2)16-36(45(40,41)22-10-11-25-24(15-22)29(20(3)33-4)30(38)34-25)17-27(37)26(14-21-8-6-5-7-9-21)35-32(39)44-28-18-43-31-23(28)12-13-42-31/h5-11,15,19,23,26-28,31,33,37H,12-14,16-18H2,1-4H3,(H,34,38)(H,35,39)/b29-20-/t23-,26-,27+,28-,31+/m0/s1 ; 0TQ InChIKey InChI 1.03 CJXWCYBPIXFWOP-PEXZKGFOSA-N 0TQ SMILES_CANONICAL CACTVS 3.370 "CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45" 0TQ SMILES CACTVS 3.370 "CNC(C)=C1C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45" 0TQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "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)c4ccc5c(c4)/C(=C(\C)/NC)/C(=O)N5" 0TQ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)C(=C(C)NC)C(=O)N5" # 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 0TQ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate" 0TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[(3Z)-3-[1-(methylamino)ethylidene]-2-oxidanylidene-1H-indol-5-yl]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 0TQ "Create component" 2012-06-08 RCSB #