data_F71 # _chem_comp.id F71 _chem_comp.name "3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 N3 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-06 _chem_comp.pdbx_modified_date 2012-06-01 _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 583.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F71 _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 3SA6 _chem_comp.pdbx_subcomponent_list "3HB FI0 5TS" _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 F71 C21 C21 C 0 1 N N N 21.232 28.973 12.622 -3.364 -0.535 -0.251 "C1'" 3HB 1 F71 O22 O22 O 0 1 N N N 21.280 30.114 12.206 -3.853 0.112 -1.156 "O1'" 3HB 2 F71 C22 C22 C 0 1 Y N N 21.971 27.879 11.914 -4.030 -1.768 0.220 C1 3HB 3 F71 C27 C27 C 0 1 Y N N 23.312 27.991 11.678 -5.223 -2.188 -0.369 C2 3HB 4 F71 C26 C26 C 0 1 Y N N 23.979 26.955 11.024 -5.838 -3.347 0.073 C3 3HB 5 F71 C25 C25 C 0 1 Y N N 23.304 25.797 10.627 -5.274 -4.082 1.108 C4 3HB 6 F71 C24 C24 C 0 1 Y N N 21.939 25.677 10.881 -4.094 -3.664 1.696 C5 3HB 7 F71 C23 C23 C 0 1 Y N N 21.282 26.726 11.521 -3.470 -2.514 1.259 C6 3HB 8 F71 O27 O27 O 0 1 N N N 25.306 27.095 10.794 -6.997 -3.763 -0.502 O3 3HB 9 F71 N11 N11 N 0 1 N N N 19.189 32.055 15.565 2.097 2.103 -0.227 N11 FI0 10 F71 C12 C12 C 0 1 N N N 19.934 33.053 16.389 2.709 2.559 1.023 C12 FI0 11 F71 C13 C13 C 0 1 N N S 21.442 32.764 16.393 3.044 4.048 0.913 C13 FI0 12 F71 C14 C14 C 0 1 N N N 22.068 32.773 14.990 1.750 4.854 0.786 C14 FI0 13 F71 C15 C15 C 0 1 N N N 22.156 33.738 17.321 3.802 4.494 2.165 C15 FI0 14 F71 C16 C16 C 0 1 N N N 18.950 30.781 16.276 0.651 2.234 -0.425 C16 FI0 15 F71 C17 C17 C 0 1 N N R 19.842 29.692 15.660 -0.058 1.017 0.172 C17 FI0 16 F71 C18 C18 C 0 1 N N N 22.022 35.184 16.909 4.246 5.949 2.000 C18 FI0 17 F71 O18 O18 O 0 1 N N N 19.823 28.511 16.475 0.129 1.003 1.589 O18 FI0 18 F71 C19 C19 C 0 1 N N S 19.434 29.352 14.231 -1.554 1.093 -0.144 C19 FI0 19 F71 N20 N20 N 0 1 N N N 20.484 28.565 13.637 -2.214 -0.129 0.323 N20 FI0 20 F71 C32 C32 C 0 1 N N N 18.139 28.527 14.108 -2.164 2.304 0.564 C32 FI0 21 F71 C33 C33 C 0 1 Y N N 17.989 26.935 12.140 -4.598 1.817 0.883 C33 FI0 22 F71 C34 C34 C 0 1 Y N N 17.731 26.652 10.794 -5.922 1.951 0.509 C34 FI0 23 F71 C35 C35 C 0 1 Y N N 17.321 27.664 9.936 -6.255 2.717 -0.592 C35 FI0 24 F71 C36 C36 C 0 1 Y N N 17.157 28.955 10.427 -5.264 3.350 -1.319 C36 FI0 25 F71 C37 C37 C 0 1 Y N N 17.421 29.238 11.770 -3.940 3.217 -0.945 C37 FI0 26 F71 C38 C38 C 0 1 Y N N 17.841 28.236 12.638 -3.607 2.450 0.156 C38 FI0 27 F71 C1 C1 C 0 1 Y N N 15.072 38.161 18.994 5.126 -5.561 1.108 C1 5TS 28 F71 N1 N1 N 0 1 Y N N 14.080 37.407 19.561 4.112 -6.039 0.442 N1 5TS 29 F71 O1 O1 O 0 1 Y N N 14.191 36.171 19.042 3.496 -5.171 -0.131 O1 5TS 30 F71 S1 S1 S 0 1 Y N N 17.020 35.142 16.279 4.309 -1.107 -0.127 S1 5TS 31 F71 C2 C2 C 0 1 Y N N 15.684 34.959 17.368 3.566 -2.670 -0.442 C2 5TS 32 F71 C3 C3 C 0 1 Y N N 15.217 36.148 18.153 4.038 -3.958 0.087 C3 5TS 33 F71 C4 C4 C 0 1 Y N N 15.818 37.384 18.106 5.122 -4.168 0.904 C4 5TS 34 F71 C5 C5 C 0 1 Y N N 16.818 33.448 15.905 3.104 -0.298 -1.119 C5 5TS 35 F71 C6 C6 C 0 1 Y N N 15.790 32.806 16.591 2.244 -1.194 -1.615 C6 5TS 36 F71 C7 C7 C 0 1 Y N N 15.112 33.694 17.447 2.485 -2.501 -1.252 C7 5TS 37 F71 S8 S8 S 0 1 N N N 17.851 32.663 14.831 3.038 1.438 -1.416 S8 5TS 38 F71 O9 O9 O 0 1 N N N 18.345 33.647 13.907 4.355 1.930 -1.207 O9 5TS 39 F71 O10 O10 O 0 1 N N N 17.202 31.574 14.210 2.327 1.610 -2.634 O10 5TS 40 F71 H27 H27 H 0 1 N N N 23.850 28.872 11.994 -5.663 -1.613 -1.170 H2 3HB 41 F71 H25 H25 H 0 1 N N N 23.836 25.001 10.127 -5.758 -4.983 1.454 H4 3HB 42 F71 H24 H24 H 0 1 N N N 21.401 24.788 10.587 -3.660 -4.240 2.499 H5 3HB 43 F71 H23 H23 H 0 1 N N N 20.223 26.648 11.717 -2.549 -2.190 1.720 H6 3HB 44 F71 HO27 HO27 H 0 0 N N N 25.598 27.936 11.126 -7.793 -3.410 -0.081 HO3 3HB 45 F71 H12 H12 H 0 1 N N N 19.766 34.056 15.969 2.013 2.404 1.847 H12 FI0 46 F71 H12A H12A H 0 0 N N N 19.561 33.008 17.423 3.623 1.994 1.208 H12A FI0 47 F71 H13 H13 H 0 1 N N N 21.572 31.739 16.770 3.665 4.216 0.033 H13 FI0 48 F71 H14 H14 H 0 1 N N N 23.144 32.560 15.067 1.979 5.919 0.831 H14 FI0 49 F71 H14A H14A H 0 0 N N N 21.586 32.004 14.369 1.272 4.626 -0.167 H14A FI0 50 F71 H14B H14B H 0 0 N N N 21.922 33.761 14.530 1.077 4.592 1.602 H14B FI0 51 F71 H15 H15 H 0 1 N N N 21.724 33.629 18.327 3.150 4.409 3.034 H15 FI0 52 F71 H15A H15A H 0 0 N N N 23.226 33.483 17.324 4.678 3.861 2.304 H15A FI0 53 F71 H16 H16 H 0 1 N N N 19.194 30.901 17.342 0.298 3.139 0.069 H16 FI0 54 F71 H16A H16A H 0 0 N N N 17.893 30.494 16.176 0.435 2.294 -1.491 H16A FI0 55 F71 H17 H17 H 0 1 N N N 20.866 30.093 15.623 0.358 0.106 -0.259 H17 FI0 56 F71 H18 H18 H 0 1 N N N 22.562 35.821 17.625 4.898 6.034 1.131 H18 FI0 57 F71 H18A H18A H 0 0 N N N 22.448 35.320 15.904 3.370 6.583 1.861 H18A FI0 58 F71 H18B H18B H 0 0 N N N 20.959 35.465 16.898 4.786 6.267 2.892 H18B FI0 59 F71 HO18 HO18 H 0 0 N N N 20.378 27.847 16.083 -0.218 1.785 2.039 HO18 FI0 60 F71 H19 H19 H 0 1 N N N 19.259 30.316 13.731 -1.693 1.193 -1.220 H19 FI0 61 F71 HN20 HN20 H 0 0 N N N 20.659 27.655 14.013 -1.823 -0.646 1.045 HN20 FI0 62 F71 H32 H32 H 0 1 N N N 18.261 27.577 14.649 -2.103 2.163 1.643 H32 FI0 63 F71 H32A H32A H 0 0 N N N 17.303 29.096 14.542 -1.614 3.203 0.285 H32A FI0 64 F71 H33 H33 H 0 1 N N N 18.305 26.142 12.802 -4.338 1.222 1.746 H33 FI0 65 F71 H34 H34 H 0 1 N N N 17.851 25.645 10.422 -6.696 1.456 1.077 H34 FI0 66 F71 H35 H35 H 0 1 N N N 17.131 27.450 8.895 -7.289 2.821 -0.885 H35 FI0 67 F71 H36 H36 H 0 1 N N N 16.824 29.743 9.767 -5.524 3.948 -2.180 H36 FI0 68 F71 H37 H37 H 0 1 N N N 17.297 30.246 12.138 -3.166 3.711 -1.513 H37 FI0 69 F71 H1 H1 H 0 1 N N N 15.251 39.205 19.203 5.828 -6.123 1.705 H1 5TS 70 F71 H4 H4 H 0 1 N N N 16.672 37.685 17.517 5.810 -3.435 1.298 H4 5TS 71 F71 H6 H6 H 0 1 N N N 15.544 31.760 16.480 1.420 -0.914 -2.254 H6 5TS 72 F71 H7 H7 H 0 1 N N N 14.272 33.432 18.073 1.867 -3.323 -1.582 H7 5TS 73 # 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 F71 C1 N1 DOUB Y N 1 F71 C1 C4 SING Y N 2 F71 N1 O1 SING Y N 3 F71 O1 C3 SING Y N 4 F71 S1 C2 SING Y N 5 F71 S1 C5 SING Y N 6 F71 C2 C3 SING Y N 7 F71 C2 C7 DOUB Y N 8 F71 C3 C4 DOUB Y N 9 F71 C5 C6 DOUB Y N 10 F71 C5 S8 SING N N 11 F71 C6 C7 SING Y N 12 F71 S8 O9 DOUB N N 13 F71 S8 O10 DOUB N N 14 F71 S8 N11 SING N N 15 F71 N11 C12 SING N N 16 F71 N11 C16 SING N N 17 F71 C12 C13 SING N N 18 F71 C13 C14 SING N N 19 F71 C13 C15 SING N N 20 F71 C15 C18 SING N N 21 F71 C16 C17 SING N N 22 F71 C17 O18 SING N N 23 F71 C17 C19 SING N N 24 F71 C19 N20 SING N N 25 F71 C19 C32 SING N N 26 F71 N20 C21 SING N N 27 F71 C21 C22 SING N N 28 F71 C21 O22 DOUB N N 29 F71 C22 C23 DOUB Y N 30 F71 C22 C27 SING Y N 31 F71 C23 C24 SING Y N 32 F71 C24 C25 DOUB Y N 33 F71 C25 C26 SING Y N 34 F71 C26 C27 DOUB Y N 35 F71 C26 O27 SING N N 36 F71 C32 C38 SING N N 37 F71 C33 C34 DOUB Y N 38 F71 C33 C38 SING Y N 39 F71 C34 C35 SING Y N 40 F71 C35 C36 DOUB Y N 41 F71 C36 C37 SING Y N 42 F71 C37 C38 DOUB Y N 43 F71 C1 H1 SING N N 44 F71 C4 H4 SING N N 45 F71 C6 H6 SING N N 46 F71 C7 H7 SING N N 47 F71 C12 H12 SING N N 48 F71 C12 H12A SING N N 49 F71 C13 H13 SING N N 50 F71 C14 H14 SING N N 51 F71 C14 H14A SING N N 52 F71 C14 H14B SING N N 53 F71 C15 H15 SING N N 54 F71 C15 H15A SING N N 55 F71 C16 H16 SING N N 56 F71 C16 H16A SING N N 57 F71 C17 H17 SING N N 58 F71 C18 H18 SING N N 59 F71 C18 H18A SING N N 60 F71 C18 H18B SING N N 61 F71 O18 HO18 SING N N 62 F71 C19 H19 SING N N 63 F71 N20 HN20 SING N N 64 F71 C23 H23 SING N N 65 F71 C24 H24 SING N N 66 F71 C25 H25 SING N N 67 F71 C27 H27 SING N N 68 F71 O27 HO27 SING N N 69 F71 C32 H32 SING N N 70 F71 C32 H32A SING N N 71 F71 C33 H33 SING N N 72 F71 C34 H34 SING N N 73 F71 C35 H35 SING N N 74 F71 C36 H36 SING N N 75 F71 C37 H37 SING N N 76 # 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 F71 SMILES ACDLabs 12.01 "O=S(=O)(c2sc(c1oncc1)cc2)N(CC(C)CC)CC(O)C(NC(=O)c3cccc(O)c3)Cc4ccccc4" F71 InChI InChI 1.03 "InChI=1S/C29H33N3O6S2/c1-3-20(2)18-32(40(36,37)28-13-12-27(39-28)26-14-15-30-38-26)19-25(34)24(16-21-8-5-4-6-9-21)31-29(35)22-10-7-11-23(33)17-22/h4-15,17,20,24-25,33-34H,3,16,18-19H2,1-2H3,(H,31,35)/t20-,24-,25+/m0/s1" F71 InChIKey InChI 1.03 NZSGTDKPVPLULN-KSNOWIBYSA-N F71 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4" F71 SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)c2cccc(O)c2)[S](=O)(=O)c3sc(cc3)c4oncc4" F71 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4" F71 SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)c2cccc(c2)O)O)S(=O)(=O)c3ccc(s3)c4ccno4" # 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 F71 "SYSTEMATIC NAME" ACDLabs 12.01 "3-hydroxy-N-[(2S,3R)-3-hydroxy-4-([(2S)-2-methylbutyl]{[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl}amino)-1-phenylbutan-2-yl]benzamide" F71 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N-[(2S,3R)-4-[[(2S)-2-methylbutyl]-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F71 "Create component" 2011-06-06 RCSB #