data_SLA
# 
_chem_comp.id                                    SLA 
_chem_comp.name                                  "(3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H17 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-29 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        231.246 
_chem_comp.one_letter_code                       P 
_chem_comp.three_letter_code                     SLA 
_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        3DY4 
_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 
SLA OXT  OXT  O 0 1 N Y N 11.128 -138.956 10.719 -1.507 2.099  -0.575 OXT  SLA 1  
SLA C1   C1   C 0 1 N N S 11.975 -140.821 13.116 1.122  0.370  -1.074 C1   SLA 2  
SLA C2   C2   C 0 1 N N R 12.729 -141.151 14.458 2.038  -0.753 -0.534 C2   SLA 3  
SLA C3   C3   C 0 1 N N N 13.347 -139.818 14.772 1.616  -0.913 0.910  C3   SLA 4  
SLA N4   N4   N 0 1 N N N 12.792 -138.851 14.015 0.422  -0.328 1.111  N4   SLA 5  
SLA C5   C5   C 0 1 N N R 11.752 -139.260 13.076 -0.094 0.268  -0.127 C5   SLA 6  
SLA C6   C6   C 0 1 N N N 12.043 -138.751 11.681 -0.657 1.638  0.149  C6   SLA 7  
SLA O7   O7   O 0 1 N N N 13.058 -138.087 11.464 -0.213 2.347  1.199  O7   SLA 8  
SLA O8   O8   O 0 1 N N N 12.761 -141.202 11.948 1.755  1.646  -0.958 O8   SLA 9  
SLA C9   C9   C 0 1 N N N 13.816 -142.270 14.351 3.507  -0.334 -0.619 C9   SLA 10 
SLA O10  O10  O 0 1 N N N 14.231 -139.654 15.613 2.260  -1.487 1.763  O10  SLA 11 
SLA C11  C11  C 0 1 N N S 10.305 -138.839 13.592 -1.168 -0.633 -0.740 C11  SLA 12 
SLA O12  O12  O 0 1 N N N 10.186 -139.192 14.972 -0.580 -1.874 -1.136 O12  SLA 13 
SLA C13  C13  C 0 1 N N N 9.917  -137.299 13.397 -2.265 -0.895 0.293  C13  SLA 14 
SLA C14  C14  C 0 1 N N N 8.501  -136.983 13.957 -3.012 0.408  0.586  C14  SLA 15 
SLA C15  C15  C 0 1 N N N 10.897 -136.311 14.073 -3.246 -1.933 -0.256 C15  SLA 16 
SLA H1   H1   H 0 1 N N N 11.029 -141.381 13.088 0.831  0.174  -2.106 H1   SLA 17 
SLA H2   H2   H 0 1 N N N 12.054 -141.561 15.224 1.872  -1.678 -1.085 H2   SLA 18 
SLA HN4  HN4  H 0 1 N Y N 13.080 -137.896 14.093 -0.038 -0.303 1.964  HN4  SLA 19 
SLA HO7  HO7  H 0 1 N N N 13.052 -137.784 10.564 -0.604 3.220  1.336  HO7  SLA 20 
SLA HO8  HO8  H 0 1 N N N 12.189 -141.285 11.194 2.577  1.725  -1.462 HO8  SLA 21 
SLA H9   H9   H 0 1 N N N 14.071 -142.434 13.294 3.663  0.567  -0.025 H9   SLA 22 
SLA H9A  H9A  H 0 1 N N N 14.716 -141.960 14.902 4.136  -1.136 -0.235 H9A  SLA 23 
SLA H9B  H9B  H 0 1 N N N 13.425 -143.203 14.783 3.768  -0.133 -1.658 H9B  SLA 24 
SLA H11  H11  H 0 1 N N N 9.594  -139.389 12.958 -1.600 -0.141 -1.612 H11  SLA 25 
SLA HO12 HO12 H 0 0 N N N 10.160 -140.138 15.056 -0.175 -2.367 -0.410 HO12 SLA 26 
SLA H13  H13  H 0 1 N N N 9.958  -137.156 12.307 -1.816 -1.271 1.212  H13  SLA 27 
SLA H14  H14  H 0 1 N N N 8.548  -136.908 15.053 -3.291 0.885  -0.353 H14  SLA 28 
SLA H14A H14A H 0 0 N N N 8.146  -136.029 13.540 -3.909 0.190  1.165  H14A SLA 29 
SLA H14B H14B H 0 0 N N N 7.807  -137.788 13.674 -2.366 1.076  1.156  H14B SLA 30 
SLA H15  H15  H 0 1 N N N 11.130 -136.662 15.089 -3.627 -1.597 -1.221 H15  SLA 31 
SLA H15A H15A H 0 0 N N N 11.824 -136.254 13.484 -2.734 -2.887 -0.380 H15A SLA 32 
SLA H15B H15B H 0 0 N N N 10.434 -135.315 14.127 -4.076 -2.053 0.441  H15B SLA 33 
# 
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 
SLA OXT C6   DOUB N N 1  
SLA O8  C1   SING N N 2  
SLA C5  C1   SING N N 3  
SLA C1  C2   SING N N 4  
SLA C1  H1   SING N N 5  
SLA C9  C2   SING N N 6  
SLA C2  C3   SING N N 7  
SLA C2  H2   SING N N 8  
SLA N4  C3   SING N N 9  
SLA C3  O10  DOUB N N 10 
SLA C5  N4   SING N N 11 
SLA N4  HN4  SING N N 12 
SLA C6  C5   SING N N 13 
SLA C5  C11  SING N N 14 
SLA O7  C6   SING N N 15 
SLA O7  HO7  SING N N 16 
SLA O8  HO8  SING N N 17 
SLA C9  H9   SING N N 18 
SLA C9  H9A  SING N N 19 
SLA C9  H9B  SING N N 20 
SLA C13 C11  SING N N 21 
SLA C11 O12  SING N N 22 
SLA C11 H11  SING N N 23 
SLA O12 HO12 SING N N 24 
SLA C13 C14  SING N N 25 
SLA C13 C15  SING N N 26 
SLA C13 H13  SING N N 27 
SLA C14 H14  SING N N 28 
SLA C14 H14A SING N N 29 
SLA C14 H14B SING N N 30 
SLA C15 H15  SING N N 31 
SLA C15 H15A SING N N 32 
SLA C15 H15B SING N N 33 
# 
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 
SLA SMILES           ACDLabs              10.04 "O=C1NC(C(=O)O)(C(O)C1C)C(O)C(C)C"                                                                                                
SLA InChI            InChI                1.02b "InChI=1/C10H17NO5/c1-4(2)6(12)10(9(15)16)7(13)5(3)8(14)11-10/h4-7,12-13H,1-3H3,(H,11,14)(H,15,16)/t5-,6+,7+,10-/m1/s1/f/h11,15H" 
SLA InChIKey         InChI                1.02b USVJHCXEVSVUEZ-BYXNQFNLDJ                                                                                                         
SLA SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(O)=O"                                                                                
SLA SMILES           CACTVS               3.341 "CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH]1O)C(O)=O"                                                                                     
SLA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)O)O"                                                                               
SLA SMILES           "OpenEye OEToolkits" 1.5.0 "CC1C(C(NC1=O)(C(C(C)C)O)C(=O)O)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 
SLA "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline"                         
SLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidine-2-carboxylic acid" 
# 
