data_K19 # _chem_comp.id K19 _chem_comp.name "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H37 N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-04 _chem_comp.pdbx_modified_date 2011-08-05 _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 603.750 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K19 _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 3O9D _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 K19 C1 C1 C 0 1 Y N N 15.423 36.591 18.504 -0.516 -5.684 -0.120 C1 K19 1 K19 N1 N1 N 0 1 Y N N 14.965 35.325 18.593 -1.633 -5.485 -0.712 N1 K19 2 K19 S1 S1 S 0 1 Y N N 16.667 36.845 17.318 -0.151 -4.423 0.970 S1 K19 3 K19 C2 C2 C 0 1 Y N N 15.586 34.477 17.709 -2.319 -4.368 -0.401 C2 K19 4 K19 C3 C3 C 0 1 Y N N 16.551 35.165 16.966 -1.650 -3.597 0.556 C3 K19 5 K19 C4 C4 C 0 1 Y N N 17.301 34.447 15.998 -2.205 -2.401 1.007 C4 K19 6 K19 C5 C5 C 0 1 Y N N 17.140 33.066 15.756 -3.416 -1.975 0.509 C5 K19 7 K19 C6 C6 C 0 1 Y N N 16.158 32.421 16.520 -4.084 -2.735 -0.440 C6 K19 8 K19 C7 C7 C 0 1 Y N N 15.400 33.119 17.480 -3.556 -3.906 -0.893 C7 K19 9 K19 S8 S8 S 0 1 N N N 18.045 32.176 14.710 -4.118 -0.462 1.079 S8 K19 10 K19 O9 O9 O 0 1 N N N 18.581 33.037 13.685 -5.517 -0.559 0.851 O9 K19 11 K19 O10 O10 O 0 1 N N N 17.275 31.092 14.197 -3.554 -0.215 2.359 O10 K19 12 K19 N11 N11 N 0 1 N N N 19.338 31.572 15.478 -3.564 0.740 0.084 N11 K19 13 K19 C12 C12 C 0 1 N N N 20.085 32.599 16.253 -4.316 1.098 -1.122 C12 K19 14 K19 C13 C13 C 0 1 N N S 21.585 32.313 16.295 -5.270 2.251 -0.805 C13 K19 15 K19 C14 C14 C 0 1 N N N 22.252 32.224 14.921 -4.460 3.501 -0.455 C14 K19 16 K19 C15 C15 C 0 1 N N N 22.279 33.360 17.179 -6.148 2.537 -2.025 C15 K19 17 K19 C16 C16 C 0 1 N N N 19.048 30.353 16.250 -2.323 1.447 0.409 C16 K19 18 K19 C17 C17 C 0 1 N N R 19.922 29.223 15.706 -1.152 0.781 -0.317 C17 K19 19 K19 C18 C18 C 0 1 N N N 22.148 34.768 16.662 -7.185 3.604 -1.668 C18 K19 20 K19 O18 O18 O 0 1 N N N 19.889 28.094 16.591 -1.316 0.936 -1.728 O18 K19 21 K19 C19 C19 C 0 1 N N S 19.540 28.764 14.306 0.159 1.439 0.119 C19 K19 22 K19 N20 N20 N 0 1 N N N 20.641 27.957 13.835 1.288 0.725 -0.483 N20 K19 23 K19 C21 C21 C 0 1 N N N 21.487 28.309 12.878 2.500 0.762 0.105 C21 K19 24 K19 O22 O22 O 0 1 N N N 21.537 29.339 12.223 2.656 1.388 1.135 O22 K19 25 K19 O23 O23 O 0 1 N N N 22.443 27.271 12.630 3.537 0.106 -0.448 O23 K19 26 K19 C24 C24 C 0 1 N N R 23.291 27.390 11.499 4.813 0.190 0.240 C24 K19 27 K19 C25 C25 C 0 1 N N N 24.606 26.787 11.960 4.964 -0.976 1.233 C25 K19 28 K19 O26 O26 O 0 1 N N N 24.388 25.385 11.825 6.057 -1.787 0.780 O26 K19 29 K19 C27 C27 C 0 1 N N R 23.502 25.141 10.744 6.939 -0.951 0.007 C27 K19 30 K19 O28 O28 O 0 1 N N N 22.506 24.233 11.172 7.558 -1.750 -1.010 O28 K19 31 K19 C29 C29 C 0 1 N N N 21.221 24.864 11.220 6.744 -1.778 -2.187 C29 K19 32 K19 C30 C30 C 0 1 N N N 21.353 26.112 10.362 5.501 -0.905 -1.917 C30 K19 33 K19 C31 C31 C 0 1 N N S 22.830 26.457 10.399 5.975 0.008 -0.758 C31 K19 34 K19 C32 C32 C 0 1 N N N 18.254 27.949 14.190 0.175 2.898 -0.340 C32 K19 35 K19 C33 C33 C 0 1 Y N N 17.674 28.544 11.803 2.576 3.575 -0.546 C33 K19 36 K19 C34 C34 C 0 1 Y N N 17.447 28.194 10.472 3.707 4.200 -0.056 C34 K19 37 K19 C35 C35 C 0 1 Y N N 17.527 26.878 10.075 3.672 4.829 1.174 C35 K19 38 K19 C36 C36 C 0 1 Y N N 17.837 25.896 10.998 2.504 4.833 1.915 C36 K19 39 K19 C37 C37 C 0 1 Y N N 18.070 26.247 12.317 1.373 4.208 1.425 C37 K19 40 K19 C38 C38 C 0 1 Y N N 17.994 27.570 12.739 1.408 3.579 0.194 C38 K19 41 K19 H1 H1 H 0 1 N N N 15.044 37.389 19.125 0.116 -6.544 -0.288 H1 K19 42 K19 H4 H4 H 0 1 N N N 18.034 34.986 15.416 -1.686 -1.809 1.746 H4 K19 43 K19 H6 H6 H 0 1 N N N 15.979 31.367 16.369 -5.034 -2.394 -0.825 H6 K19 44 K19 H7 H7 H 0 1 N N N 14.656 32.586 18.052 -4.090 -4.485 -1.632 H7 K19 45 K19 H12 H12 H 0 1 N N N 19.928 33.579 15.778 -3.622 1.405 -1.905 H12 K19 46 K19 H12A H12A H 0 0 N N N 19.701 32.608 17.284 -4.889 0.235 -1.462 H12A K19 47 K19 H13 H13 H 0 1 N N N 21.702 31.309 16.729 -5.901 1.979 0.041 H13 K19 48 K19 H14 H14 H 0 1 N N N 23.325 32.017 15.046 -3.741 3.702 -1.249 H14 K19 49 K19 H14A H14A H 0 0 N N N 21.788 31.414 14.340 -5.133 4.353 -0.350 H14A K19 50 K19 H14B H14B H 0 0 N N N 22.123 33.178 14.388 -3.930 3.340 0.483 H14B K19 51 K19 H15 H15 H 0 1 N N N 21.823 33.319 18.179 -5.525 2.895 -2.845 H15 K19 52 K19 H15A H15A H 0 0 N N N 23.349 33.112 17.227 -6.657 1.622 -2.328 H15A K19 53 K19 H16 H16 H 0 1 N N N 19.273 30.521 17.313 -2.402 2.487 0.093 H16 K19 54 K19 H16A H16A H 0 0 N N N 17.986 30.088 16.145 -2.153 1.406 1.485 H16A K19 55 K19 H17 H17 H 0 1 N N N 20.937 29.642 15.643 -1.126 -0.280 -0.068 H17 K19 56 K19 H18 H18 H 0 1 N N N 22.667 35.459 17.343 -7.810 3.807 -2.537 H18 K19 57 K19 H18A H18A H 0 0 N N N 22.598 34.834 15.660 -7.807 3.246 -0.848 H18A K19 58 K19 H18B H18B H 0 0 N N N 21.084 35.040 16.605 -6.675 4.519 -1.365 H18B K19 59 K19 HO18 HO18 H 0 0 N N N 20.436 27.400 16.241 -1.347 1.857 -2.021 HO18 K19 60 K19 H19 H19 H 0 1 N N N 19.344 29.670 13.713 0.242 1.399 1.206 H19 K19 61 K19 HN20 HN20 H 0 0 N N N 20.775 27.064 14.264 1.163 0.226 -1.305 HN20 K19 62 K19 H24 H24 H 0 1 N N N 23.325 28.431 11.144 4.902 1.144 0.759 H24 K19 63 K19 H25 H25 H 0 1 N N N 25.447 27.128 11.339 5.178 -0.589 2.229 H25 K19 64 K19 H25A H25A H 0 0 N N N 24.835 27.063 13.000 4.048 -1.567 1.253 H25A K19 65 K19 H27 H27 H 0 1 N N N 24.042 24.730 9.878 7.666 -0.426 0.626 H27 K19 66 K19 H29 H29 H 0 1 N N N 20.442 24.197 10.824 7.302 -1.375 -3.032 H29 K19 67 K19 H29A H29A H 0 0 N N N 20.952 25.126 12.254 6.437 -2.802 -2.400 H29A K19 68 K19 H30 H30 H 0 1 N N N 21.018 25.920 9.332 5.246 -0.313 -2.796 H30 K19 69 K19 H30A H30A H 0 0 N N N 20.745 26.935 10.766 4.657 -1.520 -1.605 H30A K19 70 K19 H31 H31 H 0 1 N N N 23.063 26.949 9.443 6.434 0.944 -1.075 H31 K19 71 K19 H32 H32 H 0 1 N N N 18.352 27.032 14.790 0.182 2.936 -1.429 H32 K19 72 K19 H32A H32A H 0 0 N N N 17.411 28.550 14.563 -0.713 3.407 0.036 H32A K19 73 K19 H33 H33 H 0 1 N N N 17.600 29.578 12.107 2.602 3.088 -1.510 H33 K19 74 K19 H34 H34 H 0 1 N N N 17.207 28.959 9.749 4.620 4.196 -0.634 H34 K19 75 K19 H35 H35 H 0 1 N N N 17.348 26.613 9.043 4.556 5.316 1.558 H35 K19 76 K19 H36 H36 H 0 1 N N N 17.897 24.862 10.692 2.476 5.324 2.876 H36 K19 77 K19 H37 H37 H 0 1 N N N 18.316 25.477 13.033 0.461 4.212 2.003 H37 K19 78 # 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 K19 C1 N1 DOUB Y N 1 K19 C1 S1 SING Y N 2 K19 N1 C2 SING Y N 3 K19 S1 C3 SING Y N 4 K19 C2 C3 DOUB Y N 5 K19 C2 C7 SING Y N 6 K19 C3 C4 SING Y N 7 K19 C4 C5 DOUB Y N 8 K19 C5 C6 SING Y N 9 K19 C5 S8 SING N N 10 K19 C6 C7 DOUB Y N 11 K19 S8 O9 DOUB N N 12 K19 S8 O10 DOUB N N 13 K19 S8 N11 SING N N 14 K19 N11 C12 SING N N 15 K19 N11 C16 SING N N 16 K19 C12 C13 SING N N 17 K19 C13 C14 SING N N 18 K19 C13 C15 SING N N 19 K19 C15 C18 SING N N 20 K19 C16 C17 SING N N 21 K19 C17 O18 SING N N 22 K19 C17 C19 SING N N 23 K19 C19 N20 SING N N 24 K19 C19 C32 SING N N 25 K19 N20 C21 SING N N 26 K19 C21 O22 DOUB N N 27 K19 C21 O23 SING N N 28 K19 O23 C24 SING N N 29 K19 C24 C25 SING N N 30 K19 C24 C31 SING N N 31 K19 C25 O26 SING N N 32 K19 O26 C27 SING N N 33 K19 C27 O28 SING N N 34 K19 C27 C31 SING N N 35 K19 O28 C29 SING N N 36 K19 C29 C30 SING N N 37 K19 C30 C31 SING N N 38 K19 C32 C38 SING N N 39 K19 C33 C34 DOUB Y N 40 K19 C33 C38 SING Y N 41 K19 C34 C35 SING Y N 42 K19 C35 C36 DOUB Y N 43 K19 C36 C37 SING Y N 44 K19 C37 C38 DOUB Y N 45 K19 C1 H1 SING N N 46 K19 C4 H4 SING N N 47 K19 C6 H6 SING N N 48 K19 C7 H7 SING N N 49 K19 C12 H12 SING N N 50 K19 C12 H12A SING N N 51 K19 C13 H13 SING N N 52 K19 C14 H14 SING N N 53 K19 C14 H14A SING N N 54 K19 C14 H14B SING N N 55 K19 C15 H15 SING N N 56 K19 C15 H15A SING N N 57 K19 C16 H16 SING N N 58 K19 C16 H16A SING N N 59 K19 C17 H17 SING N N 60 K19 C18 H18 SING N N 61 K19 C18 H18A SING N N 62 K19 C18 H18B SING N N 63 K19 O18 HO18 SING N N 64 K19 C19 H19 SING N N 65 K19 N20 HN20 SING N N 66 K19 C24 H24 SING N N 67 K19 C25 H25 SING N N 68 K19 C25 H25A SING N N 69 K19 C27 H27 SING N N 70 K19 C29 H29 SING N N 71 K19 C29 H29A SING N N 72 K19 C30 H30 SING N N 73 K19 C30 H30A SING N N 74 K19 C31 H31 SING N N 75 K19 C32 H32 SING N N 76 K19 C32 H32A SING N N 77 K19 C33 H33 SING N N 78 K19 C34 H34 SING N N 79 K19 C35 H35 SING N N 80 K19 C36 H36 SING N N 81 K19 C37 H37 SING N N 82 # 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 K19 SMILES ACDLabs 12.01 "O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)CC)S(=O)(=O)c4ccc5ncsc5c4" K19 SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4" K19 SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4" K19 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5" K19 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5" K19 InChI InChI 1.03 "InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1" K19 InChIKey InChI 1.03 COTBSCQKHDXTHH-RPEWIUDZSA-N # 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 K19 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate" K19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-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 K19 "Create component" 2010-08-04 RCSB K19 "Modify aromatic_flag" 2011-06-04 RCSB K19 "Modify descriptor" 2011-06-04 RCSB #