data_HJ3
# 
_chem_comp.id                                    HJ3 
_chem_comp.name                                  "(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H25 N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-18 
_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                        375.441 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HJ3 
_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        3BEB 
_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 
HJ3 O11  O11  O 0 1 N N N 41.789 8.840 30.419 1.043  0.292  1.732  O11  HJ3 1  
HJ3 C10  C10  C 0 1 N N N 41.477 7.661 30.576 0.832  0.026  0.567  C10  HJ3 2  
HJ3 CA1  CA1  C 0 1 N N N 40.611 7.282 31.766 1.983  -0.098 -0.398 CA1  HJ3 3  
HJ3 CB1  CB1  C 0 1 N N N 41.275 6.246 32.648 3.298  0.156  0.342  CB1  HJ3 4  
HJ3 N9   N9   N 0 1 N N N 41.863 6.677 29.744 -0.431 -0.164 0.137  N9   HJ3 5  
HJ3 C6   C6   C 0 1 N N R 42.686 6.912 28.542 -1.549 -0.049 1.077  C6   HJ3 6  
HJ3 C7   C7   C 0 1 N N N 42.091 6.216 27.334 -1.746 -1.364 1.786  C7   HJ3 7  
HJ3 O8   O8   O 0 1 N N N 41.190 5.389 27.470 -1.027 -2.300 1.533  O8   HJ3 8  
HJ3 C5   C5   C 0 1 N N R 44.150 6.455 28.733 -2.823 0.313  0.311  C5   HJ3 9  
HJ3 S1   S1   S 0 1 N N N 44.679 6.373 30.422 -3.259 -0.995 -0.910 S1   HJ3 10 
HJ3 N4   N4   N 0 1 N N N 44.383 5.134 28.186 -4.016 0.274  1.203  N4   HJ3 11 
HJ3 C3   C3   C 0 1 N N S 44.355 4.050 29.156 -5.251 0.158  0.422  C3   HJ3 12 
HJ3 C12  C12  C 0 1 N N N 44.893 2.727 28.637 -5.741 1.541  0.079  C12  HJ3 13 
HJ3 O14  O14  O 0 1 N N N 44.170 1.725 28.737 -7.016 1.727  -0.297 O14  HJ3 14 
HJ3 O13  O13  O 0 1 N N N 46.011 2.650 28.086 -4.986 2.482  0.142  O13  HJ3 15 
HJ3 C2   C2   C 0 1 N N N 44.939 4.611 30.467 -5.061 -0.640 -0.883 C2   HJ3 16 
HJ3 C16  C16  C 0 1 N N N 44.170 4.009 31.646 -5.866 -1.940 -0.841 C16  HJ3 17 
HJ3 C15  C15  C 0 1 N N N 46.430 4.329 30.660 -5.462 0.205  -2.094 C15  HJ3 18 
HJ3 HA1  HA1  H 0 1 N N N 40.424 8.185 32.366 1.994  -1.102 -0.823 HA1  HJ3 19 
HJ3 HA1A HA1A H 0 0 N N N 39.675 6.851 31.381 1.868  0.634  -1.197 HA1A HJ3 20 
HJ3 C121 C121 C 0 0 N N N 40.195 5.410 33.360 4.467  0.030  -0.638 C121 HJ3 21 
HJ3 HB1  HB1  H 0 1 N N N 41.902 5.586 32.030 3.287  1.160  0.767  HB1  HJ3 22 
HJ3 HB1A HB1A H 0 0 N N N 41.902 6.750 33.398 3.414  -0.576 1.141  HB1A HJ3 23 
HJ3 HN9  HN9  H 0 1 N N N 41.578 5.741 29.950 -0.599 -0.377 -0.794 HN9  HJ3 24 
HJ3 H6   H6   H 0 1 N N N 42.690 7.999 28.374 -1.331 0.729  1.808  H6   HJ3 25 
HJ3 H7   H7   H 0 1 N N N 42.461 6.448 26.346 -2.531 -1.469 2.521  H7   HJ3 26 
HJ3 H5   H5   H 0 1 N N N 44.722 7.231 28.203 -2.725 1.285  -0.173 H5   HJ3 27 
HJ3 HN4  HN4  H 0 1 N N N 43.667 4.955 27.511 -3.941 -0.475 1.874  HN4  HJ3 28 
HJ3 H3   H3   H 0 1 N N N 43.327 3.724 29.371 -6.006 -0.339 1.031  H3   HJ3 29 
HJ3 HO14 HO14 H 0 0 N N N 44.608 0.978 28.346 -7.285 2.632  -0.507 HO14 HJ3 30 
HJ3 H16  H16  H 0 1 N N N 44.854 3.865 32.495 -5.584 -2.514 0.042  H16  HJ3 31 
HJ3 H16A H16A H 0 0 N N N 43.359 4.691 31.941 -6.930 -1.708 -0.799 H16A HJ3 32 
HJ3 H16B H16B H 0 0 N N N 43.745 3.039 31.349 -5.656 -2.526 -1.736 H16B HJ3 33 
HJ3 H15  H15  H 0 1 N N N 46.921 4.261 29.678 -5.246 -0.347 -3.009 H15  HJ3 34 
HJ3 H15A H15A H 0 0 N N N 46.885 5.144 31.242 -6.528 0.426  -2.046 H15A HJ3 35 
HJ3 H15B H15B H 0 0 N N N 46.556 3.379 31.199 -4.897 1.137  -2.090 H15B HJ3 36 
HJ3 C13  C13  C 0 1 N N N 40.366 5.542 34.885 5.782  0.285  0.102  C13  HJ3 37 
HJ3 H18  H18  H 0 1 N N N 39.199 5.775 33.070 4.478  -0.973 -1.063 H18  HJ3 38 
HJ3 H19  H19  H 0 1 N N N 40.298 4.354 33.070 4.352  0.762  -1.437 H19  HJ3 39 
HJ3 H20  H20  H 0 1 N N N 40.417 4.540 35.336 5.771  1.289  0.527  H20  HJ3 40 
HJ3 H21  H21  H 0 1 N N N 41.294 6.090 35.104 5.897  -0.447 0.901  H21  HJ3 41 
HJ3 C14  C14  C 0 1 N N S 39.167 6.309 35.471 6.951  0.159  -0.878 C14  HJ3 42 
HJ3 O5   O5   O 0 1 N N N 38.921 4.974 37.009 8.557  1.821  -0.012 O5   HJ3 43 
HJ3 N3   N3   N 0 1 N N N 39.210 7.707 35.017 7.038  -1.226 -1.360 N3   HJ3 44 
HJ3 H22  H22  H 0 1 N N N 38.231 5.841 35.131 6.790  0.829  -1.723 H22  HJ3 45 
HJ3 C151 C151 C 0 0 N N N 39.232 6.267 37.009 8.233  0.530  -0.180 C151 HJ3 46 
HJ3 O6   O6   O 0 1 N N N 40.232 7.057 37.009 8.971  -0.336 0.229  O6   HJ3 47 
HJ3 H23  H23  H 0 1 N N N 39.718 4.456 37.009 9.390  2.010  0.442  H23  HJ3 48 
HJ3 H24  H24  H 0 1 N N N 39.220 8.316 35.810 7.761  -1.321 -2.057 H24  HJ3 49 
HJ3 H25  H25  H 0 1 N N N 40.036 7.855 34.473 7.186  -1.867 -0.595 H25  HJ3 50 
# 
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 
HJ3 O11  C10  DOUB N N 1  
HJ3 C10  CA1  SING N N 2  
HJ3 CA1  CB1  SING N N 3  
HJ3 CA1  HA1  SING N N 4  
HJ3 CA1  HA1A SING N N 5  
HJ3 CB1  C121 SING N N 6  
HJ3 CB1  HB1  SING N N 7  
HJ3 CB1  HB1A SING N N 8  
HJ3 N9   C10  SING N N 9  
HJ3 N9   HN9  SING N N 10 
HJ3 C6   N9   SING N N 11 
HJ3 C6   C5   SING N N 12 
HJ3 C6   H6   SING N N 13 
HJ3 C7   C6   SING N N 14 
HJ3 C7   O8   DOUB N N 15 
HJ3 C7   H7   SING N N 16 
HJ3 C5   S1   SING N N 17 
HJ3 C5   H5   SING N N 18 
HJ3 S1   C2   SING N N 19 
HJ3 N4   C5   SING N N 20 
HJ3 N4   C3   SING N N 21 
HJ3 N4   HN4  SING N N 22 
HJ3 C3   C2   SING N N 23 
HJ3 C3   H3   SING N N 24 
HJ3 C12  C3   SING N N 25 
HJ3 C12  O14  SING N N 26 
HJ3 O14  HO14 SING N N 27 
HJ3 O13  C12  DOUB N N 28 
HJ3 C2   C15  SING N N 29 
HJ3 C2   C16  SING N N 30 
HJ3 C16  H16  SING N N 31 
HJ3 C16  H16A SING N N 32 
HJ3 C16  H16B SING N N 33 
HJ3 C15  H15  SING N N 34 
HJ3 C15  H15A SING N N 35 
HJ3 C15  H15B SING N N 36 
HJ3 C121 C13  SING N N 37 
HJ3 C121 H18  SING N N 38 
HJ3 C121 H19  SING N N 39 
HJ3 C13  H20  SING N N 40 
HJ3 C13  H21  SING N N 41 
HJ3 C13  C14  SING N N 42 
HJ3 C14  C151 SING N N 43 
HJ3 C14  N3   SING N N 44 
HJ3 C14  H22  SING N N 45 
HJ3 O5   C151 SING N N 46 
HJ3 C151 O6   DOUB N N 47 
HJ3 O5   H23  SING N N 48 
HJ3 N3   H24  SING N N 49 
HJ3 N3   H25  SING N N 50 
# 
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 
HJ3 SMILES           ACDLabs              10.04 O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N                                                                                                                                       
HJ3 InChI            InChI                1.02b InChI=1/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1/f/h17,21,23H 
HJ3 InChIKey         InChI                1.02b AEEFBHZTXIEBJN-ZZGCQXAQDE                                                                                                                                                             
HJ3 SMILES_CANONICAL CACTVS               3.341 CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](N)C(O)=O)C=O                                                                                                                        
HJ3 SMILES           CACTVS               3.341 CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](N)C(O)=O)C=O                                                                                                                             
HJ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)N)C(=O)O)C                                                                                                                    
HJ3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)N)C(=O)O)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 
HJ3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"          
HJ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(1R)-1-[[(6S)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" 
# 
