data_K64
# 
_chem_comp.id                                    K64 
_chem_comp.name                                  "3-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL-BUTYRYL]-5,5- DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID 2-METHYL-BENZYLAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H37 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-N-(2-METHYLBENZYL)-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                     2002-10-14 
_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                        575.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     K64 
_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        ? 
_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 
K64 C1  C1  C 0 1 Y N N 11.087 17.681 19.187 -7.171 -2.291 2.428  C1  K64 1  
K64 C2  C2  C 0 1 Y N N 11.160 18.333 17.947 -6.197 -1.514 3.027  C2  K64 2  
K64 C3  C3  C 0 1 Y N N 12.220 19.228 17.688 -5.174 -0.979 2.272  C3  K64 3  
K64 C4  C4  C 0 1 Y N N 13.225 19.484 18.669 -5.120 -1.223 0.899  C4  K64 4  
K64 C5  C5  C 0 1 Y N N 13.149 18.817 19.943 -6.106 -2.003 0.295  C5  K64 5  
K64 C6  C6  C 0 1 Y N N 12.066 17.918 20.173 -7.126 -2.539 1.063  C6  K64 6  
K64 C9  C9  C 0 1 N N N 14.177 19.033 21.045 -6.055 -2.271 -1.187 C9  K64 7  
K64 C13 C13 C 0 1 N N N 14.314 20.426 18.325 -4.024 -0.652 0.087  C13 K64 8  
K64 N14 N14 N 0 1 N N N 13.902 21.662 17.896 -3.011 0.004  0.687  N14 K64 9  
K64 C15 C15 C 0 1 N N S 14.813 22.705 17.449 -1.926 0.570  -0.118 C15 K64 10 
K64 C16 C16 C 0 1 N N N 14.238 23.343 16.153 -2.332 1.957  -0.619 C16 K64 11 
K64 C17 C17 C 0 1 N N N 15.024 23.672 18.627 -0.683 0.685  0.726  C17 K64 12 
K64 C19 C19 C 0 1 N N R 16.350 24.459 18.522 0.675  0.694  0.070  C19 K64 13 
K64 N20 N20 N 0 1 N N N 17.505 23.809 18.883 1.638  1.373  0.948  N20 K64 14 
K64 C21 C21 C 0 1 N N R 18.782 24.577 18.868 2.956  1.212  0.330  C21 K64 15 
K64 C22 C22 C 0 1 N N N 19.669 24.144 20.095 3.920  2.387  0.609  C22 K64 16 
K64 S23 S23 S 0 1 N N N 19.184 22.450 20.360 2.827  3.572  1.497  S23 K64 17 
K64 C24 C24 C 0 1 N N N 17.479 22.905 20.074 1.215  2.802  1.023  C24 K64 18 
K64 C27 C27 C 0 1 Y N N 13.998 22.299 15.085 -3.493 1.826  -1.571 C27 K64 19 
K64 C30 C30 C 0 1 Y N N 15.072 21.719 14.364 -4.789 1.874  -1.092 C30 K64 20 
K64 C31 C31 C 0 1 Y N N 14.824 20.737 13.377 -5.854 1.754  -1.965 C31 K64 21 
K64 C32 C32 C 0 1 Y N N 13.493 20.324 13.103 -5.623 1.587  -3.318 C32 K64 22 
K64 C33 C33 C 0 1 Y N N 12.414 20.896 13.819 -4.328 1.541  -3.798 C33 K64 23 
K64 C34 C34 C 0 1 Y N N 12.668 21.880 14.806 -3.263 1.665  -2.925 C34 K64 24 
K64 O41 O41 O 0 1 N N N 13.955 24.584 18.656 -0.774 0.770  1.927  O41 K64 25 
K64 O44 O44 O 0 1 N N N 16.311 25.633 18.147 0.597  1.386  -1.177 O44 K64 26 
K64 C45 C45 C 0 1 N N N 19.377 24.963 21.374 5.083  1.942  1.497  C45 K64 27 
K64 C49 C49 C 0 1 N N N 21.189 24.168 19.794 4.433  2.991  -0.700 C49 K64 28 
K64 C53 C53 C 0 1 N N N 19.405 24.299 17.480 3.580  -0.057 0.850  C53 K64 29 
K64 N55 N55 N 0 1 N N N 20.212 25.282 17.028 4.563  -0.659 0.153  N55 K64 30 
K64 C56 C56 C 0 1 N N N 20.869 25.162 15.738 5.170  -1.893 0.659  C56 K64 31 
K64 O57 O57 O 0 1 N N N 19.154 23.259 16.878 3.198  -0.536 1.897  O57 K64 32 
K64 O60 O60 O 0 1 N N N 11.966 17.265 21.372 -8.086 -3.304 0.479  O60 K64 33 
K64 O62 O62 O 0 1 N N N 15.510 20.129 18.413 -4.037 -0.774 -1.123 O62 K64 34 
K64 C63 C63 C 0 1 Y N N 20.635 26.379 14.886 6.235  -2.359 -0.300 C63 K64 35 
K64 C66 C66 C 0 1 Y N N 21.717 27.284 14.706 5.960  -3.371 -1.201 C66 K64 36 
K64 C67 C67 C 0 1 Y N N 21.565 28.445 13.918 6.936  -3.798 -2.081 C67 K64 37 
K64 C68 C68 C 0 1 Y N N 20.325 28.715 13.301 8.188  -3.211 -2.062 C68 K64 38 
K64 C69 C69 C 0 1 Y N N 19.235 27.829 13.468 8.462  -2.197 -1.164 C69 K64 39 
K64 C70 C70 C 0 1 Y N N 19.368 26.657 14.257 7.485  -1.769 -0.285 C70 K64 40 
K64 C75 C75 C 0 1 N N N 18.161 25.750 14.396 7.784  -0.663 0.694  C75 K64 41 
K64 H33 H33 H 0 1 N N N 10.259 16.981 19.387 -7.970 -2.707 3.024  H33 K64 42 
K64 H32 H32 H 0 1 N N N 10.389 18.143 17.181 -6.238 -1.325 4.090  H32 K64 43 
K64 H31 H31 H 0 1 N N N 12.264 19.733 16.708 -4.415 -0.373 2.744  H31 K64 44 
K64 H35 H35 H 0 1 N N N 14.233 20.129 21.242 -6.508 -1.437 -1.723 H35 K64 45 
K64 H36 H36 H 0 1 N N N 14.118 18.517 22.031 -5.017 -2.383 -1.501 H36 K64 46 
K64 H37 H37 H 0 1 N N N 15.182 18.819 20.613 -6.602 -3.187 -1.410 H37 K64 47 
K64 H30 H30 H 0 1 N N N 12.893 21.809 17.910 -3.001 0.101  1.652  H30 K64 48 
K64 H22 H22 H 0 1 N N N 15.823 22.326 17.168 -1.728 -0.081 -0.970 H22 K64 49 
K64 H23 H23 H 0 1 N N N 14.889 24.168 15.780 -2.625 2.578  0.227  H23 K64 50 
K64 H24 H24 H 0 1 N N N 13.316 23.934 16.362 -1.490 2.418  -1.135 H24 K64 51 
K64 H20 H20 H 0 1 N N N 17.209 24.993 18.053 1.001  -0.332 -0.103 H20 K64 52 
K64 H11 H11 H 0 1 N N N 18.658 25.678 18.991 2.825  1.118  -0.748 H11 K64 53 
K64 H12 H12 H 0 1 N N N 16.794 22.033 19.961 0.870  3.167  0.056  H12 K64 54 
K64 H13 H13 H 0 1 N N N 16.977 23.350 20.965 0.460  2.954  1.795  H13 K64 55 
K64 H25 H25 H 0 1 N N N 16.108 22.034 14.573 -4.969 2.004  -0.035 H25 K64 56 
K64 H26 H26 H 0 1 N N N 15.668 20.294 12.822 -6.866 1.791  -1.591 H26 K64 57 
K64 H27 H27 H 0 1 N N N 13.297 19.558 12.334 -6.455 1.493  -4.000 H27 K64 58 
K64 H28 H28 H 0 1 N N N 11.380 20.576 13.609 -4.147 1.410  -4.854 H28 K64 59 
K64 H29 H29 H 0 1 N N N 11.824 22.323 15.361 -2.250 1.628  -3.299 H29 K64 60 
K64 H21 H21 H 0 1 N N N 17.126 26.117 18.083 -0.074 0.933  -1.707 H21 K64 61 
K64 H14 H14 H 0 1 N N N 18.293 24.922 21.633 4.692  1.478  2.403  H14 K64 62 
K64 H15 H15 H 0 1 N N N 20.005 24.656 22.243 5.699  1.223  0.957  H15 K64 63 
K64 H16 H16 H 0 1 N N N 19.477 26.056 21.177 5.688  2.809  1.765  H16 K64 64 
K64 H17 H17 H 0 1 N N N 21.501 25.169 19.414 5.023  3.881  -0.483 H17 K64 65 
K64 H18 H18 H 0 1 N N N 21.817 23.861 20.663 5.055  2.261  -1.218 H18 K64 66 
K64 H19 H19 H 0 1 N N N 21.425 23.548 18.898 3.587  3.260  -1.332 H19 K64 67 
K64 H10 H10 H 0 1 N N N 20.322 26.090 17.642 4.869  -0.276 -0.684 H10 K64 68 
K64 H8  H8  H 0 1 N N N 20.564 24.229 15.210 4.404  -2.663 0.753  H8  K64 69 
K64 H9  H9  H 0 1 N N N 21.957 24.947 15.853 5.617  -1.704 1.635  H9  K64 70 
K64 H34 H34 H 0 1 N N N 12.626 17.425 22.037 -8.793 -2.704 0.205  H34 K64 71 
K64 H7  H7  H 0 1 N N N 22.690 27.082 15.185 4.982  -3.829 -1.216 H7  K64 72 
K64 H6  H6  H 0 1 N N N 22.412 29.139 13.785 6.722  -4.590 -2.783 H6  K64 73 
K64 H5  H5  H 0 1 N N N 20.207 29.623 12.685 8.951  -3.545 -2.749 H5  K64 74 
K64 H4  H4  H 0 1 N N N 18.273 28.054 12.979 9.440  -1.738 -1.150 H4  K64 75 
K64 H1  H1  H 0 1 N N N 17.970 25.614 15.486 7.541  0.299  0.241  H1  K64 76 
K64 H2  H2  H 0 1 N N N 17.181 25.965 13.910 7.185  -0.802 1.594  H2  K64 77 
K64 H3  H3  H 0 1 N N N 18.474 24.728 14.079 8.842  -0.684 0.954  H3  K64 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 
K64 C1  C2  DOUB Y N 1  
K64 C1  C6  SING Y N 2  
K64 C1  H33 SING N N 3  
K64 C2  C3  SING Y N 4  
K64 C2  H32 SING N N 5  
K64 C3  C4  DOUB Y N 6  
K64 C3  H31 SING N N 7  
K64 C4  C5  SING Y N 8  
K64 C4  C13 SING N N 9  
K64 C5  C6  DOUB Y N 10 
K64 C5  C9  SING N N 11 
K64 C6  O60 SING N N 12 
K64 C9  H35 SING N N 13 
K64 C9  H36 SING N N 14 
K64 C9  H37 SING N N 15 
K64 C13 N14 SING N N 16 
K64 C13 O62 DOUB N N 17 
K64 N14 C15 SING N N 18 
K64 N14 H30 SING N N 19 
K64 C15 C16 SING N N 20 
K64 C15 C17 SING N N 21 
K64 C15 H22 SING N N 22 
K64 C16 C27 SING N N 23 
K64 C16 H23 SING N N 24 
K64 C16 H24 SING N N 25 
K64 C17 C19 SING N N 26 
K64 C17 O41 DOUB N N 27 
K64 C19 N20 SING N N 28 
K64 C19 O44 SING N N 29 
K64 C19 H20 SING N N 30 
K64 N20 C21 SING N N 31 
K64 N20 C24 SING N N 32 
K64 C21 C22 SING N N 33 
K64 C21 C53 SING N N 34 
K64 C21 H11 SING N N 35 
K64 C22 S23 SING N N 36 
K64 C22 C45 SING N N 37 
K64 C22 C49 SING N N 38 
K64 S23 C24 SING N N 39 
K64 C24 H12 SING N N 40 
K64 C24 H13 SING N N 41 
K64 C27 C30 DOUB Y N 42 
K64 C27 C34 SING Y N 43 
K64 C30 C31 SING Y N 44 
K64 C30 H25 SING N N 45 
K64 C31 C32 DOUB Y N 46 
K64 C31 H26 SING N N 47 
K64 C32 C33 SING Y N 48 
K64 C32 H27 SING N N 49 
K64 C33 C34 DOUB Y N 50 
K64 C33 H28 SING N N 51 
K64 C34 H29 SING N N 52 
K64 O44 H21 SING N N 53 
K64 C45 H14 SING N N 54 
K64 C45 H15 SING N N 55 
K64 C45 H16 SING N N 56 
K64 C49 H17 SING N N 57 
K64 C49 H18 SING N N 58 
K64 C49 H19 SING N N 59 
K64 C53 N55 SING N N 60 
K64 C53 O57 DOUB N N 61 
K64 N55 C56 SING N N 62 
K64 N55 H10 SING N N 63 
K64 C56 C63 SING N N 64 
K64 C56 H8  SING N N 65 
K64 C56 H9  SING N N 66 
K64 O60 H34 SING N N 67 
K64 C63 C66 DOUB Y N 68 
K64 C63 C70 SING Y N 69 
K64 C66 C67 SING Y N 70 
K64 C66 H7  SING N N 71 
K64 C67 C68 DOUB Y N 72 
K64 C67 H6  SING N N 73 
K64 C68 C69 SING Y N 74 
K64 C68 H5  SING N N 75 
K64 C69 C70 DOUB Y N 76 
K64 C69 H4  SING N N 77 
K64 C70 C75 SING N N 78 
K64 C75 H1  SING N N 79 
K64 C75 H2  SING N N 80 
K64 C75 H3  SING N N 81 
# 
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 
K64 SMILES           ACDLabs              10.04 O=C(NCc1ccccc1C)C4N(C(O)C(=O)C(NC(=O)c2cccc(O)c2C)Cc3ccccc3)CSC4(C)C 
K64 InChI            InChI                1.02b 
InChI=1/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,28,31,36,40H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,28+,31+/m0/s1/f/h33-34H 
K64 InChIKey         InChI                1.02b WPVYXAHRMQZVED-FFJYXISODK 
K64 SMILES_CANONICAL CACTVS               3.341 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)[C@H](O)C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4C 
K64 SMILES           CACTVS               3.341 Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)[CH](O)C(=O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4C 
K64 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccccc1CNC(=O)[C@@H]2C(SC[N@]2C(C(=O)[C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C 
K64 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccccc1CNC(=O)C2C(SCN2C(C(=O)C(Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C 
# 
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 
K64 "SYSTEMATIC NAME" ACDLabs              10.04 (4R)-3-[(1R,3S)-1-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-2-oxo-4-phenylbutyl]-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide         
K64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3R,4R)-3-[(3S)-1-hydroxy-3-[(3-hydroxy-2-methyl-phenyl)carbonylamino]-2-oxo-4-phenyl-butyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide 
# 
