data_55A # _chem_comp.id 55A _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-leucinamide" _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 55A _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 3SA7 _chem_comp.pdbx_subcomponent_list "ACE LEU 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 55A C27 C27 C 0 1 N N N 21.613 25.307 10.693 5.520 -0.010 0.808 C ACE 1 55A O27 O27 O 0 1 N N N 21.873 24.567 11.641 4.728 -0.404 1.638 O ACE 2 55A C28 C28 C 0 1 N N N 21.134 24.797 9.363 6.897 0.430 1.230 CH3 ACE 3 55A N27 N27 N 0 1 N N N 21.735 26.630 10.758 5.168 0.033 -0.493 N LEU 4 55A C22 C22 C 0 1 N N S 22.242 27.340 11.913 3.828 -0.395 -0.904 CA LEU 5 55A C21 C21 C 0 1 N N N 21.258 28.376 12.366 2.795 0.461 -0.218 C LEU 6 55A O22 O22 O 0 1 N N N 21.123 29.421 11.746 3.087 1.077 0.785 O LEU 7 55A C23 C23 C 0 1 N N N 23.600 27.996 11.675 3.618 -1.860 -0.512 CB LEU 8 55A C25 C25 C 0 1 N N N 24.713 26.946 11.652 4.586 -2.742 -1.303 CG LEU 9 55A C24 C24 C 0 1 N N N 26.049 27.394 12.231 4.464 -4.190 -0.823 CD1 LEU 10 55A C26 C26 C 0 1 N N N 24.817 26.599 10.173 4.243 -2.668 -2.793 CD2 LEU 11 55A N11 N11 N 0 1 N N N 19.298 31.639 15.264 -3.226 1.058 0.187 N11 FI0 12 55A C12 C12 C 0 1 N N N 20.094 32.659 16.000 -4.023 1.476 -0.969 C12 FI0 13 55A C13 C13 C 0 1 N N S 21.598 32.390 15.987 -4.830 2.724 -0.608 C13 FI0 14 55A C14 C14 C 0 1 N N N 22.119 32.349 14.546 -3.875 3.889 -0.339 C14 FI0 15 55A C15 C15 C 0 1 N N N 22.257 33.422 16.933 -5.760 3.084 -1.768 C15 FI0 16 55A C16 C16 C 0 1 N N N 19.088 30.404 16.055 -1.900 1.637 0.411 C16 FI0 17 55A C17 C17 C 0 1 N N R 19.969 29.290 15.470 -0.857 0.847 -0.383 C17 FI0 18 55A C18 C18 C 0 1 N N N 22.095 34.834 16.408 -6.656 4.255 -1.360 C18 FI0 19 55A O18 O18 O 0 1 N N N 19.979 28.180 16.395 -1.106 1.002 -1.781 O18 FI0 20 55A C19 C19 C 0 1 N N S 19.513 28.814 14.079 0.541 1.373 -0.052 C19 FI0 21 55A N20 N20 N 0 1 N N N 20.573 28.040 13.451 1.546 0.541 -0.719 N20 FI0 22 55A C32 C32 C 0 1 N N N 18.207 27.999 14.069 0.671 2.818 -0.539 C32 FI0 23 55A C33 C33 C 0 1 Y N N 18.119 26.316 12.177 3.107 3.244 -0.926 C33 FI0 24 55A C34 C34 C 0 1 Y N N 17.856 25.987 10.852 4.328 3.755 -0.528 C34 FI0 25 55A C35 C35 C 0 1 Y N N 17.347 26.948 9.994 4.445 4.399 0.690 C35 FI0 26 55A C36 C36 C 0 1 Y N N 17.117 28.239 10.441 3.340 4.531 1.510 C36 FI0 27 55A C37 C37 C 0 1 Y N N 17.385 28.564 11.757 2.119 4.019 1.113 C37 FI0 28 55A C38 C38 C 0 1 Y N N 17.889 27.606 12.632 2.003 3.376 -0.105 C38 FI0 29 55A C1 C1 C 0 1 Y N N 15.405 36.622 18.344 -0.864 -5.646 -0.111 C1 B6S 30 55A N1 N1 N 0 1 Y N N 14.956 35.354 18.444 -1.995 -5.341 -0.625 N1 B6S 31 55A S1 S1 S 0 1 Y N N 16.647 36.874 17.155 -0.297 -4.417 0.928 S1 B6S 32 55A C2 C2 C 0 1 Y N N 15.555 34.522 17.549 -2.541 -4.157 -0.288 C2 B6S 33 55A C3 C3 C 0 1 Y N N 16.507 35.206 16.800 -1.731 -3.447 0.605 C3 B6S 34 55A C4 C4 C 0 1 Y N N 17.260 34.503 15.832 -2.128 -2.195 1.071 C4 B6S 35 55A C5 C5 C 0 1 Y N N 17.069 33.124 15.612 -3.322 -1.653 0.652 C5 B6S 36 55A C6 C6 C 0 1 Y N N 16.098 32.470 16.380 -4.131 -2.353 -0.234 C6 B6S 37 55A C7 C7 C 0 1 Y N N 15.363 33.162 17.341 -3.757 -3.576 -0.701 C7 B6S 38 55A S8 S8 S 0 1 N N N 17.934 32.212 14.556 -3.826 -0.071 1.240 S8 B6S 39 55A O9 O9 O 0 1 N N N 18.452 33.078 13.529 -5.240 -0.027 1.114 O9 B6S 40 55A O10 O10 O 0 1 N N N 17.191 31.090 14.082 -3.149 0.132 2.474 O10 B6S 41 55A H28 H28 H 0 1 N N N 21.063 23.700 9.394 6.884 1.496 1.458 H1 ACE 42 55A H28A H28A H 0 0 N N N 20.144 25.222 9.143 7.201 -0.127 2.117 H2 ACE 43 55A H28B H28B H 0 0 N N N 21.844 25.096 8.578 7.604 0.240 0.422 H3 ACE 44 55A HN27 HN27 H 0 0 N N N 21.460 27.167 9.960 5.801 0.348 -1.156 H LEU 45 55A H22 H22 H 0 1 N N N 22.383 26.582 12.697 3.728 -0.290 -1.984 HA LEU 46 55A H23 H23 H 0 1 N N N 23.581 28.520 10.708 3.805 -1.981 0.555 HB2 LEU 47 55A H23A H23A H 0 0 N N N 23.799 28.713 12.485 2.593 -2.152 -0.737 HB3 LEU 48 55A H25 H25 H 0 1 N N N 24.466 26.095 12.304 5.607 -2.393 -1.148 HG LEU 49 55A H24 H24 H 0 1 N N N 26.773 26.568 12.165 3.444 -4.540 -0.979 HD11 LEU 50 55A H24A H24A H 0 0 N N N 26.424 28.257 11.661 5.153 -4.819 -1.387 HD12 LEU 51 55A H24B H24B H 0 0 N N N 25.914 27.680 13.284 4.708 -4.243 0.237 HD13 LEU 52 55A H26 H26 H 0 1 N N N 25.599 25.839 10.028 4.330 -1.637 -3.134 HD21 LEU 53 55A H26A H26A H 0 0 N N N 23.853 26.204 9.821 4.932 -3.297 -3.356 HD22 LEU 54 55A H26B H26B H 0 0 N N N 25.074 27.503 9.602 3.222 -3.018 -2.948 HD23 LEU 55 55A H12 H12 H 0 1 N N N 19.918 33.636 15.527 -3.359 1.702 -1.805 H12 FI0 56 55A H12A H12A H 0 0 N N N 19.757 32.665 17.047 -4.703 0.672 -1.252 H12A FI0 57 55A H13 H13 H 0 1 N N N 21.864 31.396 16.377 -5.423 2.527 0.285 H13 FI0 58 55A H14 H14 H 0 1 N N N 23.202 32.155 14.552 -3.198 4.006 -1.186 H14 FI0 59 55A H14A H14A H 0 0 N N N 21.606 31.548 13.994 -4.450 4.806 -0.204 H14A FI0 60 55A H14B H14B H 0 0 N N N 21.923 33.315 14.058 -3.298 3.685 0.562 H14B FI0 61 55A H15 H15 H 0 1 N N N 21.780 33.353 17.922 -5.165 3.367 -2.636 H15 FI0 62 55A H15A H15A H 0 0 N N N 23.330 33.194 17.015 -6.380 2.222 -2.018 H15A FI0 63 55A H16 H16 H 0 1 N N N 19.364 30.584 17.105 -1.897 2.676 0.082 H16 FI0 64 55A H16A H16A H 0 0 N N N 18.030 30.106 16.005 -1.658 1.592 1.473 H16A FI0 65 55A H17 H17 H 0 1 N N N 20.979 29.702 15.333 -0.921 -0.208 -0.117 H17 FI0 66 55A H18 H18 H 0 1 N N N 22.573 35.541 17.102 -6.036 5.116 -1.110 H18 FI0 67 55A H18A H18A H 0 0 N N N 22.569 34.914 15.419 -7.318 4.511 -2.187 H18A FI0 68 55A H18B H18B H 0 0 N N N 21.025 35.072 16.322 -7.251 3.972 -0.492 H18B FI0 69 55A HO18 HO18 H 0 0 N N N 20.521 27.482 16.047 -1.065 1.918 -2.089 HO18 FI0 70 55A H19 H19 H 0 1 N N N 19.298 29.731 13.511 0.697 1.337 1.026 H19 FI0 71 55A HN20 HN20 H 0 0 N N N 20.809 27.168 13.880 1.312 0.047 -1.520 HN20 FI0 72 55A H32 H32 H 0 1 N N N 18.329 27.095 14.683 0.604 2.842 -1.626 H32 FI0 73 55A H32A H32A H 0 0 N N N 17.387 28.607 14.478 -0.131 3.419 -0.111 H32A FI0 74 55A H33 H33 H 0 1 N N N 18.503 25.566 12.853 3.015 2.745 -1.879 H33 FI0 75 55A H34 H34 H 0 1 N N N 18.048 24.987 10.493 5.192 3.652 -1.169 H34 FI0 76 55A H35 H35 H 0 1 N N N 17.128 26.689 8.969 5.399 4.798 1.001 H35 FI0 77 55A H36 H36 H 0 1 N N N 16.730 28.987 9.765 3.431 5.033 2.462 H36 FI0 78 55A H37 H37 H 0 1 N N N 17.202 29.568 12.109 1.256 4.122 1.753 H37 FI0 79 55A H1 H1 H 0 1 N N N 15.020 37.423 18.958 -0.337 -6.568 -0.305 H1 B6S 80 55A H4 H4 H 0 1 N N N 17.998 35.034 15.248 -1.500 -1.651 1.760 H4 B6S 81 55A H6 H6 H 0 1 N N N 15.916 31.417 16.226 -5.066 -1.921 -0.558 H6 B6S 82 55A H7 H7 H 0 1 N N N 14.632 32.632 17.934 -4.398 -4.106 -1.390 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 55A C1 N1 DOUB Y N 1 55A C1 S1 SING Y N 2 55A N1 C2 SING Y N 3 55A S1 C3 SING Y N 4 55A C2 C3 DOUB Y N 5 55A C2 C7 SING Y N 6 55A C3 C4 SING Y N 7 55A C4 C5 DOUB Y N 8 55A C5 C6 SING Y N 9 55A C5 S8 SING N N 10 55A C6 C7 DOUB Y N 11 55A S8 O9 DOUB N N 12 55A S8 O10 DOUB N N 13 55A S8 N11 SING N N 14 55A N11 C12 SING N N 15 55A N11 C16 SING N N 16 55A C12 C13 SING N N 17 55A C13 C14 SING N N 18 55A C13 C15 SING N N 19 55A C15 C18 SING N N 20 55A C16 C17 SING N N 21 55A C17 O18 SING N N 22 55A C17 C19 SING N N 23 55A C19 N20 SING N N 24 55A C19 C32 SING N N 25 55A N20 C21 SING N N 26 55A C21 C22 SING N N 27 55A C21 O22 DOUB N N 28 55A C22 C23 SING N N 29 55A C22 N27 SING N N 30 55A C23 C25 SING N N 31 55A C24 C25 SING N N 32 55A C25 C26 SING N N 33 55A C27 N27 SING N N 34 55A C27 O27 DOUB N N 35 55A C27 C28 SING N N 36 55A C32 C38 SING N N 37 55A C33 C34 DOUB Y N 38 55A C33 C38 SING Y N 39 55A C34 C35 SING Y N 40 55A C35 C36 DOUB Y N 41 55A C36 C37 SING Y N 42 55A C37 C38 DOUB Y N 43 55A C1 H1 SING N N 44 55A C4 H4 SING N N 45 55A C6 H6 SING N N 46 55A C7 H7 SING N N 47 55A C12 H12 SING N N 48 55A C12 H12A SING N N 49 55A C13 H13 SING N N 50 55A C14 H14 SING N N 51 55A C14 H14A SING N N 52 55A C14 H14B SING N N 53 55A C15 H15 SING N N 54 55A C15 H15A SING N N 55 55A C16 H16 SING N N 56 55A C16 H16A SING N N 57 55A C17 H17 SING N N 58 55A C18 H18 SING N N 59 55A C18 H18A SING N N 60 55A C18 H18B SING N N 61 55A O18 HO18 SING N N 62 55A C19 H19 SING N N 63 55A N20 HN20 SING N N 64 55A C22 H22 SING N N 65 55A C23 H23 SING N N 66 55A C23 H23A SING N N 67 55A C24 H24 SING N N 68 55A C24 H24A SING N N 69 55A C24 H24B SING N N 70 55A C25 H25 SING N N 71 55A C26 H26 SING N N 72 55A C26 H26A SING N N 73 55A C26 H26B SING N N 74 55A N27 HN27 SING N N 75 55A C28 H28 SING N N 76 55A C28 H28A SING N N 77 55A C28 H28B SING N N 78 55A C32 H32 SING N N 79 55A C32 H32A SING N N 80 55A C33 H33 SING N N 81 55A C34 H34 SING N N 82 55A C35 H35 SING N N 83 55A C36 H36 SING N N 84 55A 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 55A SMILES ACDLabs 12.01 "O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)CC(C)C)C" 55A InChI InChI 1.03 "InChI=1S/C30H42N4O5S2/c1-6-21(4)17-34(41(38,39)24-12-13-25-29(16-24)40-19-31-25)18-28(36)26(15-23-10-8-7-9-11-23)33-30(37)27(14-20(2)3)32-22(5)35/h7-13,16,19-21,26-28,36H,6,14-15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t21-,26-,27-,28+/m0/s1" 55A InChIKey InChI 1.03 DTBCRFWBLISCCS-WNQFUHBBSA-N 55A SMILES_CANONICAL CACTVS 3.370 "CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2" 55A SMILES CACTVS 3.370 "CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2" 55A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3" 55A SMILES "OpenEye OEToolkits" 1.7.2 "CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(CC(C)C)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 55A "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-leucinamide" 55A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-acetamido-N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-oxidanyl-1-phenyl-butan-2-yl]-4-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 55A "Create component" 2011-06-06 RCSB #