data_K57
# 
_chem_comp.id                                    K57 
_chem_comp.name                                  "3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID TERT-BUTYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H37 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "KNI-577, (R)-N-TERT-BUTYL-3-[(2S,3S)-2-HYDROXY-3-(3-HYDROXY-2-METHYLBENZOYL)AMINO-4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXAMIDE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        527.675 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K57 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1MRW 
_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 
K57 C1  C1  C 0 1 Y N N 11.114 17.709 19.053 -0.578 -1.054 7.168  C1  K57 1  
K57 C2  C2  C 0 1 Y N N 11.196 18.394 17.824 -0.489 -2.082 6.247  C2  K57 2  
K57 C3  C3  C 0 1 Y N N 12.282 19.264 17.569 -0.410 -1.799 4.898  C3  K57 3  
K57 C4  C4  C 0 1 Y N N 13.308 19.467 18.542 -0.428 -0.474 4.461  C4  K57 4  
K57 C5  C5  C 0 1 Y N N 13.225 18.766 19.807 -0.512 0.560  5.392  C5  K57 5  
K57 C6  C6  C 0 1 Y N N 12.115 17.891 20.036 -0.589 0.266  6.743  C6  K57 6  
K57 C7  C7  C 0 1 N N N 14.276 18.923 20.901 -0.525 1.994  4.929  C7  K57 7  
K57 C8  C8  C 0 1 N N N 14.441 20.389 18.234 -0.344 -0.168 3.017  C8  K57 8  
K57 N9  N9  N 0 1 N N N 14.102 21.637 17.807 -0.378 -1.167 2.113  N9  K57 9  
K57 C10 C10 C 0 1 N N S 15.113 22.598 17.345 -0.295 -0.864 0.682  C10 K57 10 
K57 C11 C11 C 0 1 N N N 15.125 22.858 15.814 1.170  -0.862 0.245  C11 K57 11 
K57 C12 C12 C 0 1 N N S 15.036 23.836 18.244 -1.062 -1.925 -0.108 C12 K57 12 
K57 C13 C13 C 0 1 N N N 16.298 24.703 18.479 -0.977 -1.613 -1.580 C13 K57 13 
K57 N14 N14 N 0 1 N N N 17.437 24.097 19.034 -1.458 -0.445 -2.050 N14 K57 14 
K57 C15 C15 C 0 1 N N R 18.748 24.756 18.869 -1.391 -0.104 -3.461 C15 K57 15 
K57 C16 C16 C 0 1 N N N 19.733 24.120 19.907 -2.019 1.265  -3.819 C16 K57 16 
K57 S17 S17 S 0 1 N N N 19.236 22.406 20.042 -3.115 1.510  -2.351 S17 K57 17 
K57 C18 C18 C 0 1 N N N 17.502 22.758 19.683 -2.077 0.557  -1.156 C18 K57 18 
K57 C19 C19 C 0 1 Y N N 14.178 22.034 14.994 1.925  0.183  1.025  C19 K57 19 
K57 C20 C20 C 0 1 Y N N 14.728 21.053 14.126 2.524  -0.148 2.226  C20 K57 20 
K57 C21 C21 C 0 1 Y N N 13.887 20.230 13.328 3.217  0.810  2.941  C21 K57 21 
K57 C22 C22 C 0 1 Y N N 12.484 20.392 13.402 3.311  2.100  2.455  C22 K57 22 
K57 C23 C23 C 0 1 Y N N 11.924 21.375 14.268 2.713  2.432  1.254  C23 K57 23 
K57 C24 C24 C 0 1 Y N N 12.766 22.192 15.060 2.024  1.472  0.536  C24 K57 24 
K57 O25 O25 O 0 1 N N N 13.814 24.204 18.796 -0.490 -3.211 0.139  O25 K57 25 
K57 O26 O26 O 0 1 N N N 16.307 25.831 18.008 -0.475 -2.413 -2.342 O26 K57 26 
K57 C27 C27 C 0 1 N N N 19.619 24.767 21.303 -2.831 1.188  -5.113 C27 K57 27 
K57 C28 C28 C 0 1 N N N 21.203 24.152 19.427 -0.950 2.357  -3.903 C28 K57 28 
K57 C29 C29 C 0 1 N N N 19.142 24.559 17.360 0.054  -0.093 -3.886 C29 K57 29 
K57 N30 N30 N 0 1 N N N 19.729 25.670 16.793 0.395  -0.501 -5.124 N30 K57 30 
K57 C31 C31 C 0 1 N N N 20.202 25.812 15.392 1.801  -0.491 -5.538 C31 K57 31 
K57 O32 O32 O 0 1 N N N 18.912 23.490 16.783 0.910  0.283  -3.114 O32 K57 32 
K57 O33 O33 O 0 1 N N N 12.008 17.206 21.231 -0.677 1.272  7.654  O33 K57 33 
K57 O34 O34 O 0 1 N N N 15.625 20.063 18.335 -0.245 0.984  2.645  O34 K57 34 
K57 C35 C35 C 0 1 N N N 20.757 27.241 15.275 1.913  -0.998 -6.977 C35 K57 35 
K57 C67 C67 C 0 1 N N N 19.031 25.622 14.400 2.346  0.936  -5.456 C67 K57 36 
K57 C71 C71 C 0 1 N N N 21.341 24.801 15.094 2.612  -1.400 -4.612 C71 K57 37 
K57 H36 H36 H 0 1 N N N 10.266 17.030 19.245 -0.639 -1.281 8.222  H36 K57 38 
K57 H37 H37 H 0 1 N N N 10.411 18.249 17.062 -0.480 -3.108 6.583  H37 K57 39 
K57 H38 H38 H 0 1 N N N 12.329 19.790 16.600 -0.340 -2.604 4.181  H38 K57 40 
K57 H32 H32 H 0 1 N N N 14.212 18.383 21.874 0.498  2.334  4.770  H32 K57 41 
K57 H33 H33 H 0 1 N N N 15.268 18.688 20.450 -1.081 2.070  3.995  H33 K57 42 
K57 H34 H34 H 0 1 N N N 14.369 20.011 21.124 -1.000 2.617  5.687  H34 K57 43 
K57 H31 H31 H 0 1 N N N 13.104 21.849 17.832 -0.457 -2.087 2.410  H31 K57 44 
K57 H23 H23 H 0 1 N N N 16.127 22.151 17.462 -0.732 0.116  0.493  H23 K57 45 
K57 H24 H24 H 0 1 N N N 14.951 23.941 15.614 1.607  -1.842 0.435  H24 K57 46 
K57 H25 H25 H 0 1 N N N 16.161 22.743 15.420 1.232  -0.636 -0.818 H25 K57 47 
K57 H22 H22 H 0 1 N N N 15.390 23.422 19.217 -2.107 -1.926 0.202  H22 K57 48 
K57 H11 H11 H 0 1 N N N 18.757 25.851 19.076 -1.910 -0.879 -4.024 H11 K57 49 
K57 H19 H19 H 0 1 N N N 16.848 22.680 20.583 -2.694 0.077  -0.397 H19 K57 50 
K57 H20 H20 H 0 1 N N N 17.013 21.958 19.077 -1.320 1.194  -0.699 H20 K57 51 
K57 H30 H30 H 0 1 N N N 15.822 20.928 14.070 2.450  -1.157 2.606  H30 K57 52 
K57 H29 H29 H 0 1 N N N 14.320 19.470 12.655 3.684  0.551  3.880  H29 K57 53 
K57 H28 H28 H 0 1 N N N 11.828 19.753 12.786 3.852  2.850  3.014  H28 K57 54 
K57 H27 H27 H 0 1 N N N 10.830 21.504 14.325 2.787  3.440  0.874  H27 K57 55 
K57 H26 H26 H 0 1 N N N 12.322 22.950 15.727 1.557  1.731  -0.401 H26 K57 56 
K57 H21 H21 H 0 1 N N N 13.766 24.971 19.353 0.431  -3.166 -0.149 H21 K57 57 
K57 H13 H13 H 0 1 N N N 20.320 24.314 22.042 -3.369 2.125  -5.261 H13 K57 58 
K57 H14 H14 H 0 1 N N N 19.755 25.872 21.245 -2.160 1.018  -5.954 H14 K57 59 
K57 H15 H15 H 0 1 N N N 18.568 24.735 21.675 -3.544 0.366  -5.045 H15 K57 60 
K57 H16 H16 H 0 1 N N N 21.904 23.699 20.166 -1.431 3.329  -4.014 H16 K57 61 
K57 H17 H17 H 0 1 N N N 21.308 23.670 18.426 -0.351 2.350  -2.992 H17 K57 62 
K57 H18 H18 H 0 1 N N N 21.515 25.188 19.161 -0.306 2.169  -4.762 H18 K57 63 
K57 H10 H10 H 0 1 N N N 19.819 26.440 17.455 -0.288 -0.802 -5.742 H10 K57 64 
K57 H35 H35 H 0 1 N N N 12.680 17.328 21.891 -1.618 1.451  7.782  H35 K57 65 
K57 H7  H7  H 0 1 N N N 21.112 27.347 14.223 2.959  -0.990 -7.284 H7  K57 66 
K57 H8  H8  H 0 1 N N N 20.028 28.027 15.580 1.525  -2.015 -7.035 H8  K57 67 
K57 H9  H9  H 0 1 N N N 21.538 27.478 16.034 1.336  -0.350 -7.636 H9  K57 68 
K57 H1  H1  H 0 1 N N N 19.386 25.728 13.348 1.768  1.583  -6.116 H1  K57 69 
K57 H2  H2  H 0 1 N N N 18.504 24.652 14.562 2.266  1.297  -4.431 H2  K57 70 
K57 H3  H3  H 0 1 N N N 18.183 26.312 14.622 3.392  0.944  -5.763 H3  K57 71 
K57 H4  H4  H 0 1 N N N 21.696 24.907 14.042 2.223  -2.417 -4.670 H4  K57 72 
K57 H5  H5  H 0 1 N N N 22.178 24.893 15.824 3.657  -1.392 -4.919 H5  K57 73 
K57 H6  H6  H 0 1 N N N 21.034 23.753 15.323 2.532  -1.038 -3.586 H6  K57 74 
# 
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 
K57 C1  C2  DOUB Y N 1  
K57 C1  C6  SING Y N 2  
K57 C1  H36 SING N N 3  
K57 C2  C3  SING Y N 4  
K57 C2  H37 SING N N 5  
K57 C3  C4  DOUB Y N 6  
K57 C3  H38 SING N N 7  
K57 C4  C5  SING Y N 8  
K57 C4  C8  SING N N 9  
K57 C5  C6  DOUB Y N 10 
K57 C5  C7  SING N N 11 
K57 C6  O33 SING N N 12 
K57 C7  H32 SING N N 13 
K57 C7  H33 SING N N 14 
K57 C7  H34 SING N N 15 
K57 C8  N9  SING N N 16 
K57 C8  O34 DOUB N N 17 
K57 N9  C10 SING N N 18 
K57 N9  H31 SING N N 19 
K57 C10 C11 SING N N 20 
K57 C10 C12 SING N N 21 
K57 C10 H23 SING N N 22 
K57 C11 C19 SING N N 23 
K57 C11 H24 SING N N 24 
K57 C11 H25 SING N N 25 
K57 C12 C13 SING N N 26 
K57 C12 O25 SING N N 27 
K57 C12 H22 SING N N 28 
K57 C13 N14 SING N N 29 
K57 C13 O26 DOUB N N 30 
K57 N14 C15 SING N N 31 
K57 N14 C18 SING N N 32 
K57 C15 C16 SING N N 33 
K57 C15 C29 SING N N 34 
K57 C15 H11 SING N N 35 
K57 C16 S17 SING N N 36 
K57 C16 C27 SING N N 37 
K57 C16 C28 SING N N 38 
K57 S17 C18 SING N N 39 
K57 C18 H19 SING N N 40 
K57 C18 H20 SING N N 41 
K57 C19 C20 DOUB Y N 42 
K57 C19 C24 SING Y N 43 
K57 C20 C21 SING Y N 44 
K57 C20 H30 SING N N 45 
K57 C21 C22 DOUB Y N 46 
K57 C21 H29 SING N N 47 
K57 C22 C23 SING Y N 48 
K57 C22 H28 SING N N 49 
K57 C23 C24 DOUB Y N 50 
K57 C23 H27 SING N N 51 
K57 C24 H26 SING N N 52 
K57 O25 H21 SING N N 53 
K57 C27 H13 SING N N 54 
K57 C27 H14 SING N N 55 
K57 C27 H15 SING N N 56 
K57 C28 H16 SING N N 57 
K57 C28 H17 SING N N 58 
K57 C28 H18 SING N N 59 
K57 C29 N30 SING N N 60 
K57 C29 O32 DOUB N N 61 
K57 N30 C31 SING N N 62 
K57 N30 H10 SING N N 63 
K57 C31 C35 SING N N 64 
K57 C31 C67 SING N N 65 
K57 C31 C71 SING N N 66 
K57 O33 H35 SING N N 67 
K57 C35 H7  SING N N 68 
K57 C35 H8  SING N N 69 
K57 C35 H9  SING N N 70 
K57 C67 H1  SING N N 71 
K57 C67 H2  SING N N 72 
K57 C67 H3  SING N N 73 
K57 C71 H4  SING N N 74 
K57 C71 H5  SING N N 75 
K57 C71 H6  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 
K57 SMILES           ACDLabs              10.04 O=C(NC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)c1cccc(O)c1C)Cc2ccccc2)CSC3(C)C 
K57 InChI            InChI                1.02b 
InChI=1/C28H37N3O5S/c1-17-19(13-10-14-21(17)32)24(34)29-20(15-18-11-8-7-9-12-18)22(33)26(36)31-16-37-28(5,6)23(31)25(35)30-27(2,3)4/h7-14,20,22-23,32-33H,15-16H2,1-6H3,(H,29,34)(H,30,35)/t20-,22-,23+/m0/s1/f/h29-30H 
K57 InChIKey         InChI                1.02b CGFVYUGIPISJQG-UTDJGURJDJ 
K57 SMILES_CANONICAL CACTVS               3.341 Cc1c(O)cccc1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)NC(C)(C)C 
K57 SMILES           CACTVS               3.341 Cc1c(O)cccc1C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)NC(C)(C)C 
K57 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(cccc1O)C(=O)N[C@@H](Cc2ccccc2)C(C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O 
K57 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(cccc1O)C(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC(C)(C)C)(C)C)O 
# 
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 
K57 "SYSTEMATIC NAME" ACDLabs              10.04 (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide 
K57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R)-N-tert-butyl-3-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide    
# 
