data_23X # _chem_comp.id 23X _chem_comp.name "N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H42 N4 O5 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 602.808 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 23X _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 3SA3 _chem_comp.pdbx_subcomponent_list "ACE ILE FI0 B6S" _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 23X C27 C27 C 0 1 N N N 21.415 25.075 10.732 6.309 -0.577 -0.593 C ACE 1 23X O27 O27 O 0 1 N N N 21.678 24.412 11.731 6.360 -0.732 -1.795 O ACE 2 23X C28 C28 C 0 1 N N N 20.919 24.426 9.471 7.575 -0.603 0.224 CH3 ACE 3 23X N27 N27 N 0 1 N N N 21.576 26.394 10.671 5.120 -0.382 0.011 N ILE 4 23X C22 C22 C 0 1 N N S 22.122 27.199 11.750 3.890 -0.356 -0.783 CA ILE 5 23X C21 C21 C 0 1 N N N 21.095 28.191 12.260 2.841 0.448 -0.060 C ILE 6 23X O22 O22 O 0 1 N N N 20.870 29.216 11.617 3.096 0.951 1.014 O ILE 7 23X C23 C23 C 0 1 N N S 23.351 27.968 11.283 3.385 -1.786 -0.988 CB ILE 8 23X C25 C25 C 0 1 N N N 24.357 27.132 10.484 3.101 -2.426 0.373 CG1 ILE 9 23X C24 C24 C 0 1 N N N 24.018 28.618 12.480 4.450 -2.603 -1.722 CG2 ILE 10 23X C26 C26 C 0 1 N N N 24.859 25.955 11.287 2.480 -3.809 0.167 CD1 ILE 11 23X N11 N11 N 0 1 N N N 19.070 31.461 15.121 -3.181 1.140 0.131 N11 FI0 12 23X C12 C12 C 0 1 N N N 19.887 32.530 15.749 -3.862 1.609 -1.078 C12 FI0 13 23X C13 C13 C 0 1 N N S 21.392 32.334 15.528 -4.649 2.881 -0.760 C13 FI0 14 23X C14 C14 C 0 1 N N N 21.760 32.162 14.055 -3.677 4.005 -0.397 C14 FI0 15 23X C15 C15 C 0 1 N N N 22.150 33.532 16.095 -5.471 3.293 -1.983 C15 FI0 16 23X C16 C16 C 0 1 N N N 18.938 30.234 15.948 -1.856 1.662 0.475 C16 FI0 17 23X C17 C17 C 0 1 N N R 19.817 29.116 15.367 -0.791 0.935 -0.349 C17 FI0 18 23X C18 C18 C 0 1 N N N 22.074 33.548 17.599 -6.352 4.491 -1.626 C18 FI0 19 23X O18 O18 O 0 1 N N N 19.866 28.032 16.290 -0.970 1.239 -1.734 O18 FI0 20 23X C19 C19 C 0 1 N N S 19.365 28.610 13.989 0.599 1.390 0.098 C19 FI0 21 23X N20 N20 N 0 1 N N N 20.450 27.856 13.377 1.619 0.609 -0.606 N20 FI0 22 23X C32 C32 C 0 1 N N N 18.090 27.761 14.045 0.779 2.874 -0.228 C32 FI0 23 23X C33 C33 C 0 1 Y N N 18.016 26.052 12.219 3.238 3.281 -0.458 C33 FI0 24 23X C34 C34 C 0 1 Y N N 17.756 25.640 10.920 4.448 3.720 0.047 C34 FI0 25 23X C35 C35 C 0 1 Y N N 17.181 26.543 10.032 4.518 4.231 1.329 C35 FI0 26 23X C36 C36 C 0 1 Y N N 16.909 27.846 10.430 3.378 4.303 2.108 C36 FI0 27 23X C37 C37 C 0 1 Y N N 17.187 28.252 11.734 2.168 3.864 1.604 C37 FI0 28 23X C38 C38 C 0 1 Y N N 17.755 27.348 12.630 2.098 3.353 0.321 C38 FI0 29 23X C1 C1 C 0 1 Y N N 15.277 36.422 18.139 -1.063 -5.647 -0.102 C1 B6S 30 23X N1 N1 N 0 1 Y N N 14.839 35.170 18.283 -2.135 -5.289 -0.702 N1 B6S 31 23X S1 S1 S 0 1 Y N N 16.489 36.642 16.922 -0.537 -4.459 1.003 S1 B6S 32 23X C2 C2 C 0 1 Y N N 15.401 34.291 17.410 -2.660 -4.089 -0.388 C2 B6S 33 23X C3 C3 C 0 1 Y N N 16.326 34.970 16.622 -1.901 -3.427 0.582 C3 B6S 34 23X C4 C4 C 0 1 Y N N 17.041 34.248 15.652 -2.287 -2.168 1.038 C4 B6S 35 23X C5 C5 C 0 1 Y N N 16.839 32.877 15.471 -3.420 -1.572 0.533 C5 B6S 36 23X C6 C6 C 0 1 Y N N 15.896 32.224 16.281 -4.178 -2.224 -0.429 C6 B6S 37 23X C7 C7 C 0 1 Y N N 15.184 32.930 17.245 -3.815 -3.454 -0.887 C7 B6S 38 23X S8 S8 S 0 1 N N N 17.700 31.977 14.408 -3.908 0.020 1.110 S8 B6S 39 23X O9 O9 O 0 1 N N N 18.118 32.739 13.274 -5.305 0.123 0.868 O9 B6S 40 23X O10 O10 O 0 1 N N N 16.996 30.823 14.012 -3.329 0.175 2.398 O10 B6S 41 23X H28 H28 H 0 1 N N N 20.849 23.338 9.621 7.777 -1.624 0.548 H1 ACE 42 23X H28A H28A H 0 0 N N N 19.926 24.826 9.219 8.406 -0.242 -0.382 H2 ACE 43 23X H28B H28B H 0 0 N N N 21.619 24.639 8.650 7.456 0.038 1.098 H3 ACE 44 23X HN27 HN27 H 0 0 N N N 21.304 26.861 9.829 5.080 -0.258 0.972 H ILE 45 23X H22 H22 H 0 1 N N N 22.402 26.511 12.561 4.092 0.099 -1.753 HA ILE 46 23X H23 H23 H 0 1 N N N 22.995 28.732 10.577 2.470 -1.768 -1.579 HB ILE 47 23X H25 H25 H 0 1 N N N 23.864 26.757 9.575 4.033 -2.526 0.929 HG12 ILE 48 23X H25A H25A H 0 0 N N N 25.213 27.769 10.215 2.409 -1.797 0.933 HG13 ILE 49 23X H24 H24 H 0 1 N N N 24.907 29.175 12.148 4.091 -3.622 -1.868 HG21 ILE 50 23X H24A H24A H 0 0 N N N 23.312 29.309 12.963 4.653 -2.147 -2.692 HG22 ILE 51 23X H24B H24B H 0 0 N N N 24.320 27.841 13.198 5.366 -2.622 -1.131 HG23 ILE 52 23X H26 H26 H 0 1 N N N 25.577 25.379 10.685 1.548 -3.709 -0.390 HD11 ILE 53 23X H26A H26A H 0 0 N N N 25.355 26.318 12.199 3.171 -4.438 -0.393 HD12 ILE 54 23X H26B H26B H 0 0 N N N 24.011 25.311 11.562 2.277 -4.265 1.136 HD13 ILE 55 23X H12 H12 H 0 1 N N N 19.594 33.494 15.308 -3.123 1.823 -1.851 H12 FI0 56 23X H12A H12A H 0 0 N N N 19.692 32.525 16.832 -4.545 0.837 -1.433 H12A FI0 57 23X H13 H13 H 0 1 N N N 21.675 31.407 16.048 -5.318 2.694 0.081 H13 FI0 58 23X H14 H14 H 0 1 N N N 22.848 32.026 13.962 -4.227 4.940 -0.287 H14 FI0 59 23X H14A H14A H 0 0 N N N 21.244 31.279 13.649 -3.178 3.765 0.542 H14A FI0 60 23X H14B H14B H 0 0 N N N 21.453 33.057 13.494 -2.933 4.112 -1.187 H14B FI0 61 23X H15 H15 H 0 1 N N N 23.205 33.467 15.789 -4.799 3.566 -2.797 H15 FI0 62 23X H15A H15A H 0 0 N N N 21.703 34.458 15.703 -6.100 2.459 -2.295 H15A FI0 63 23X H16 H16 H 0 1 N N N 19.259 30.452 16.977 -1.818 2.729 0.256 H16 FI0 64 23X H16A H16A H 0 0 N N N 17.888 29.908 15.950 -1.666 1.502 1.536 H16A FI0 65 23X H17 H17 H 0 1 N N N 20.815 29.551 15.212 -0.887 -0.141 -0.198 H17 FI0 66 23X H18 H18 H 0 1 N N N 22.626 34.418 17.985 -6.938 4.784 -2.497 H18 FI0 67 23X H18A H18A H 0 0 N N N 21.022 33.613 17.912 -7.024 4.218 -0.812 H18A FI0 68 23X H18B H18B H 0 0 N N N 22.519 32.625 17.998 -5.723 5.325 -1.313 H18B FI0 69 23X HO18 HO18 H 0 0 N N N 20.409 27.338 15.935 -0.898 2.181 -1.942 HO18 FI0 70 23X H19 H19 H 0 1 N N N 19.118 29.492 13.379 0.703 1.240 1.173 H19 FI0 71 23X HN20 HN20 H 0 0 N N N 20.736 27.014 13.834 1.415 0.206 -1.464 HN20 FI0 72 23X H32 H32 H 0 1 N N N 18.255 26.871 14.670 0.764 3.013 -1.309 H32 FI0 73 23X H32A H32A H 0 0 N N N 17.264 28.347 14.474 -0.032 3.446 0.223 H32A FI0 74 23X H33 H33 H 0 1 N N N 18.431 25.347 12.924 3.183 2.886 -1.461 H33 FI0 75 23X H34 H34 H 0 1 N N N 17.996 24.636 10.604 5.339 3.664 -0.562 H34 FI0 76 23X H35 H35 H 0 1 N N N 16.944 26.229 9.026 5.464 4.573 1.723 H35 FI0 77 23X H36 H36 H 0 1 N N N 16.481 28.546 9.727 3.433 4.702 3.110 H36 FI0 78 23X H37 H37 H 0 1 N N N 16.964 29.261 12.048 1.277 3.920 2.212 H37 FI0 79 23X H1 H1 H 0 1 N N N 14.903 37.239 18.738 -0.558 -6.587 -0.271 H1 B6S 80 23X H4 H4 H 0 1 N N N 17.761 34.763 15.034 -1.697 -1.661 1.788 H4 B6S 81 23X H6 H6 H 0 1 N N N 15.722 31.166 16.155 -5.066 -1.750 -0.820 H6 B6S 82 23X H7 H7 H 0 1 N N N 14.462 32.419 17.865 -4.417 -3.946 -1.637 H7 B6S 83 # 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 23X C1 N1 DOUB Y N 1 23X C1 S1 SING Y N 2 23X N1 C2 SING Y N 3 23X S1 C3 SING Y N 4 23X C2 C3 DOUB Y N 5 23X C2 C7 SING Y N 6 23X C3 C4 SING Y N 7 23X C4 C5 DOUB Y N 8 23X C5 C6 SING Y N 9 23X C5 S8 SING N N 10 23X C6 C7 DOUB Y N 11 23X S8 O9 DOUB N N 12 23X S8 O10 DOUB N N 13 23X S8 N11 SING N N 14 23X N11 C12 SING N N 15 23X N11 C16 SING N N 16 23X C12 C13 SING N N 17 23X C13 C14 SING N N 18 23X C13 C15 SING N N 19 23X C15 C18 SING N N 20 23X C16 C17 SING N N 21 23X C17 O18 SING N N 22 23X C17 C19 SING N N 23 23X C19 N20 SING N N 24 23X C19 C32 SING N N 25 23X N20 C21 SING N N 26 23X C21 C22 SING N N 27 23X C21 O22 DOUB N N 28 23X C22 C23 SING N N 29 23X C22 N27 SING N N 30 23X C23 C24 SING N N 31 23X C23 C25 SING N N 32 23X C25 C26 SING N N 33 23X C27 N27 SING N N 34 23X C27 O27 DOUB N N 35 23X C27 C28 SING N N 36 23X C32 C38 SING N N 37 23X C33 C34 DOUB Y N 38 23X C33 C38 SING Y N 39 23X C34 C35 SING Y N 40 23X C35 C36 DOUB Y N 41 23X C36 C37 SING Y N 42 23X C37 C38 DOUB Y N 43 23X C1 H1 SING N N 44 23X C4 H4 SING N N 45 23X C6 H6 SING N N 46 23X C7 H7 SING N N 47 23X C12 H12 SING N N 48 23X C12 H12A SING N N 49 23X C13 H13 SING N N 50 23X C14 H14 SING N N 51 23X C14 H14A SING N N 52 23X C14 H14B SING N N 53 23X C15 H15 SING N N 54 23X C15 H15A SING N N 55 23X C16 H16 SING N N 56 23X C16 H16A SING N N 57 23X C17 H17 SING N N 58 23X C18 H18 SING N N 59 23X C18 H18A SING N N 60 23X C18 H18B SING N N 61 23X O18 HO18 SING N N 62 23X C19 H19 SING N N 63 23X N20 HN20 SING N N 64 23X C22 H22 SING N N 65 23X C23 H23 SING N N 66 23X C24 H24 SING N N 67 23X C24 H24A SING N N 68 23X C24 H24B SING N N 69 23X C25 H25 SING N N 70 23X C25 H25A SING N N 71 23X C26 H26 SING N N 72 23X C26 H26A SING N N 73 23X C26 H26B SING N N 74 23X N27 HN27 SING N N 75 23X C28 H28 SING N N 76 23X C28 H28A SING N N 77 23X C28 H28B SING N N 78 23X C32 H32 SING N N 79 23X C32 H32A SING N N 80 23X C33 H33 SING N N 81 23X C34 H34 SING N N 82 23X C35 H35 SING N N 83 23X C36 H36 SING N N 84 23X C37 H37 SING N N 85 # 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 23X SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C" 23X InChI InChI 1.03 "InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1" 23X InChIKey InChI 1.03 OVZSMGMZKQWSSF-IFFHWBOBSA-N 23X SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2" 23X SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2" 23X SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3" 23X SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3" # 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 23X "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide" 23X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S,3S)-2-acetamido-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 23X "Create component" 2011-06-06 RCSB #