data_AP3
# 
_chem_comp.id                                    AP3 
_chem_comp.name                                  "2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROPYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        277.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AP3 
_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        1BUL 
_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 
AP3 C1   C1   C 0 1 N N N 20.902 19.071 8.505  -1.446 -0.497 2.254  C1   AP3 1  
AP3 O1   O1   O 0 1 N N N 21.595 18.182 7.999  -1.700 0.147  3.244  O1   AP3 2  
AP3 OXT  OXT  O 0 1 N Y N 21.084 19.541 9.827  -2.415 -1.193 1.640  OXT  AP3 3  
AP3 C2   C2   C 0 1 N N S 19.740 19.742 7.725  -0.041 -0.519 1.710  C2   AP3 4  
AP3 C21  C21  C 0 1 N N N 19.957 21.279 7.491  0.860  0.349  2.589  C21  AP3 5  
AP3 O22  O22  O 0 1 N N N 20.346 21.918 8.714  2.192  0.327  2.073  O22  AP3 6  
AP3 C3   C3   C 0 1 N N R 18.395 19.440 8.445  -0.039 0.026  0.281  C3   AP3 7  
AP3 S4   S4   S 0 1 N N N 16.958 19.471 7.271  1.628  -0.131 -0.498 S4   AP3 8  
AP3 C5   C5   C 0 1 N N N 16.738 17.630 7.376  1.051  -0.330 -2.239 C5   AP3 9  
AP3 C51  C51  C 0 1 N N N 16.505 17.081 5.933  1.788  -1.477 -2.934 C51  AP3 10 
AP3 C52  C52  C 0 1 N N N 15.460 17.333 8.245  1.213  0.974  -3.022 C52  AP3 11 
AP3 C6   C6   C 0 1 N N S 18.083 17.119 8.023  -0.441 -0.673 -2.039 C6   AP3 12 
AP3 C8   C8   C 0 1 N N N 17.966 15.752 8.686  -1.270 0.437  -2.631 C8   AP3 13 
AP3 O81  O81  O 0 1 N N N 18.065 15.726 9.931  -1.680 1.327  -1.924 O81  AP3 14 
AP3 O82  O82  O 0 1 N N N 17.854 14.736 7.959  -1.553 0.437  -3.943 O82  AP3 15 
AP3 N7   N7   N 0 1 N N N 18.441 18.111 9.032  -0.826 -0.848 -0.637 N7   AP3 16 
AP3 C9   C9   C 0 1 N N N 18.672 21.937 6.987  0.858  -0.197 4.018  C9   AP3 17 
AP3 C10  C10  C 0 1 N N N 21.058 21.492 6.461  0.337  1.787  2.592  C10  AP3 18 
AP3 HXT  HXT  H 0 1 N N N 20.551 20.224 10.216 -3.317 -1.178 1.989  HXT  AP3 19 
AP3 H2   H2   H 0 1 N N N 19.712 19.300 6.701  0.330  -1.543 1.708  H2   AP3 20 
AP3 HOM  HOM  H 0 1 N N N 20.477 22.848 8.572  2.483  -0.594 2.088  HOM  AP3 21 
AP3 H3   H3   H 0 1 N N N 18.258 20.229 9.220  -0.396 1.056  0.252  H3   AP3 22 
AP3 H511 1H51 H 0 0 N N N 16.372 15.975 5.996  2.837  -1.209 -3.062 H511 AP3 23 
AP3 H512 2H51 H 0 0 N N N 15.657 17.585 5.413  1.715  -2.377 -2.324 H512 AP3 24 
AP3 H513 3H51 H 0 0 N N N 17.314 17.377 5.225  1.338  -1.660 -3.909 H513 AP3 25 
AP3 H521 1H52 H 0 0 N N N 15.327 16.227 8.308  2.273  1.192  -3.149 H521 AP3 26 
AP3 H522 2H52 H 0 0 N N N 15.501 17.818 9.248  0.743  0.871  -4.001 H522 AP3 27 
AP3 H523 3H52 H 0 0 N N N 14.550 17.852 7.862  0.737  1.788  -2.475 H523 AP3 28 
AP3 H6   H6   H 0 1 N N N 18.848 16.999 7.221  -0.662 -1.595 -2.578 H6   AP3 29 
AP3 HO   HO   H 0 1 N N N 17.781 13.883 8.372  -2.085 1.150  -4.323 HO   AP3 30 
AP3 HN7  HN7  H 0 1 N N N 17.859 18.038 9.866  -1.789 -0.555 -0.562 HN7  AP3 31 
AP3 H91  1H9  H 0 1 N N N 18.826 23.028 6.820  1.500  0.421  4.645  H91  AP3 32 
AP3 H92  2H9  H 0 1 N N N 18.280 21.431 6.073  -0.158 -0.181 4.412  H92  AP3 33 
AP3 H93  3H9  H 0 1 N N N 17.812 21.740 7.669  1.230  -1.221 4.016  H93  AP3 34 
AP3 H101 1H10 H 0 0 N N N 21.212 22.583 6.294  -0.679 1.803  2.986  H101 AP3 35 
AP3 H102 2H10 H 0 0 N N N 22.003 20.973 6.743  0.979  2.405  3.219  H102 AP3 36 
AP3 H103 3H10 H 0 0 N N N 20.853 20.947 5.509  0.338  2.176  1.574  H103 AP3 37 
# 
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 
AP3 C1  O1   DOUB N N 1  
AP3 C1  OXT  SING N N 2  
AP3 C1  C2   SING N N 3  
AP3 OXT HXT  SING N N 4  
AP3 C2  C21  SING N N 5  
AP3 C2  C3   SING N N 6  
AP3 C2  H2   SING N N 7  
AP3 C21 O22  SING N N 8  
AP3 C21 C9   SING N N 9  
AP3 C21 C10  SING N N 10 
AP3 O22 HOM  SING N N 11 
AP3 C3  S4   SING N N 12 
AP3 C3  N7   SING N N 13 
AP3 C3  H3   SING N N 14 
AP3 S4  C5   SING N N 15 
AP3 C5  C51  SING N N 16 
AP3 C5  C52  SING N N 17 
AP3 C5  C6   SING N N 18 
AP3 C51 H511 SING N N 19 
AP3 C51 H512 SING N N 20 
AP3 C51 H513 SING N N 21 
AP3 C52 H521 SING N N 22 
AP3 C52 H522 SING N N 23 
AP3 C52 H523 SING N N 24 
AP3 C6  C8   SING N N 25 
AP3 C6  N7   SING N N 26 
AP3 C6  H6   SING N N 27 
AP3 C8  O81  DOUB N N 28 
AP3 C8  O82  SING N N 29 
AP3 O82 HO   SING N N 30 
AP3 N7  HN7  SING N N 31 
AP3 C9  H91  SING N N 32 
AP3 C9  H92  SING N N 33 
AP3 C9  H93  SING N N 34 
AP3 C10 H101 SING N N 35 
AP3 C10 H102 SING N N 36 
AP3 C10 H103 SING N N 37 
# 
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 
AP3 SMILES           ACDLabs              10.04 O=C(O)C(C(O)(C)C)C1SC(C(C(=O)O)N1)(C)C                                                                                            
AP3 InChI            InChI                1.02b InChI=1/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/t5-,6+,7-/m1/s1/f/h13,15H 
AP3 InChIKey         InChI                1.02b MAATUKZAHQWKEG-LKTYDKBVDU                                                                                                         
AP3 SMILES_CANONICAL CACTVS               3.341 CC(C)(O)[C@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O                                                                              
AP3 SMILES           CACTVS               3.341 CC(C)(O)[CH]([CH]1N[CH](C(O)=O)C(C)(C)S1)C(O)=O                                                                                   
AP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H](N[C@H](S1)[C@H](C(=O)O)C(C)(C)O)C(=O)O)C                                                                               
AP3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C(NC(S1)C(C(=O)O)C(C)(C)O)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 
AP3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid"      
AP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S)-2-[(2S)-1,3-dihydroxy-3-methyl-1-oxo-butan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" 
# 
