data_SLR
# 
_chem_comp.id                                    SLR 
_chem_comp.name                                  "(3R,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                     SLR 
_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        3DY3 
_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 
SLR OXT  OXT  O 0 1 N Y N 11.290 -138.741 10.582 0.157  -2.780 -0.474 OXT  SLR 1  
SLR C1   C1   C 0 1 N N R 12.096 -140.708 12.848 0.436  -0.066 1.273  C1   SLR 2  
SLR C2   C2   C 0 1 N N R 12.709 -141.091 14.241 1.628  0.890  1.032  C2   SLR 3  
SLR C3   C3   C 0 1 N N N 13.316 -139.779 14.661 1.392  1.433  -0.360 C3   SLR 4  
SLR N4   N4   N 0 1 N N N 12.824 -138.772 13.907 0.496  0.670  -1.008 N4   SLR 5  
SLR C5   C5   C 0 1 N N R 11.848 -139.140 12.891 0.041  -0.446 -0.171 C5   SLR 6  
SLR C6   C6   C 0 1 N N N 12.226 -138.630 11.528 0.730  -1.721 -0.582 C6   SLR 7  
SLR O7   O7   O 0 1 N N N 13.231 -137.926 11.358 1.981  -1.682 -1.067 O7   SLR 8  
SLR O8   O8   O 0 1 N N N 10.859 -141.407 12.569 -0.635 0.610  1.936  O8   SLR 9  
SLR C9   C9   C 0 1 N N N 13.771 -142.222 14.142 2.950  0.122  1.091  C9   SLR 10 
SLR O10  O10  O 0 1 N N N 14.132 -139.657 15.568 1.933  2.415  -0.823 O10  SLR 11 
SLR C11  C11  C 0 1 N N S 10.377 -138.696 13.357 -1.477 -0.604 -0.280 C11  SLR 12 
SLR O12  O12  O 0 1 N N N 9.937  -139.501 14.488 -1.939 -1.485 0.747  O12  SLR 13 
SLR C13  C13  C 0 1 N N N 10.182 -137.196 13.853 -2.146 0.762  -0.118 C13  SLR 14 
SLR C14  C14  C 0 1 N N N 10.577 -136.068 12.839 -1.781 1.653  -1.307 C14  SLR 15 
SLR C15  C15  C 0 1 N N N 8.700  -136.928 14.251 -3.664 0.584  -0.062 C15  SLR 16 
SLR H1   H1   H 0 1 N N N 12.787 -140.998 12.043 0.749  -0.945 1.836  H1   SLR 17 
SLR H2   H2   H 0 1 N N N 11.975 -141.501 14.950 1.622  1.698  1.764  H2   SLR 18 
SLR HN4  HN4  H 0 1 N Y N 13.115 -137.824 14.039 0.190  0.836  -1.914 HN4  SLR 19 
SLR HO7  HO7  H 0 1 N N N 13.195 -137.524 10.498 2.382  -2.526 -1.317 HO7  SLR 20 
SLR HO8  HO8  H 0 1 N N N 10.391 -141.560 13.381 -0.434 0.868  2.846  HO8  SLR 21 
SLR H9   H9   H 0 1 N N N 14.022 -142.399 13.086 2.955  -0.651 0.323  H9   SLR 22 
SLR H9A  H9A  H 0 1 N N N 14.677 -141.923 14.689 3.778  0.810  0.919  H9A  SLR 23 
SLR H9B  H9B  H 0 1 N N N 13.365 -143.145 14.582 3.059  -0.340 2.072  H9B  SLR 24 
SLR H11  H11  H 0 1 N N N 9.804  -138.828 12.427 -1.730 -1.019 -1.255 H11  SLR 25 
SLR HO12 HO12 H 0 0 N N N 9.841  -140.406 14.215 -1.748 -1.178 1.643  HO12 SLR 26 
SLR H13  H13  H 0 1 N N N 10.879 -137.135 14.702 -1.800 1.229  0.805  H13  SLR 27 
SLR H14  H14  H 0 1 N N N 10.670 -135.111 13.373 -1.822 1.067  -2.226 H14  SLR 28 
SLR H14A H14A H 0 0 N N N 11.539 -136.319 12.368 -2.487 2.480  -1.372 H14A SLR 29 
SLR H14B H14B H 0 0 N N N 9.800  -135.983 12.065 -0.772 2.045  -1.172 H14B SLR 30 
SLR H15  H15  H 0 1 N N N 8.620  -136.865 15.346 -3.993 -0.004 -0.919 H15  SLR 31 
SLR H15A H15A H 0 0 N N N 8.366  -135.980 13.804 -3.935 0.067  0.859  H15A SLR 32 
SLR H15B H15B H 0 0 N N N 8.068  -137.750 13.884 -4.146 1.561  -0.086 H15B SLR 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 
SLR OXT C6   DOUB N N 1  
SLR O8  C1   SING N N 2  
SLR C1  C5   SING N N 3  
SLR C1  C2   SING N N 4  
SLR C1  H1   SING N N 5  
SLR C9  C2   SING N N 6  
SLR C2  C3   SING N N 7  
SLR C2  H2   SING N N 8  
SLR N4  C3   SING N N 9  
SLR C3  O10  DOUB N N 10 
SLR C5  N4   SING N N 11 
SLR N4  HN4  SING N N 12 
SLR C6  C5   SING N N 13 
SLR C5  C11  SING N N 14 
SLR O7  C6   SING N N 15 
SLR O7  HO7  SING N N 16 
SLR O8  HO8  SING N N 17 
SLR C9  H9   SING N N 18 
SLR C9  H9A  SING N N 19 
SLR C9  H9B  SING N N 20 
SLR C11 C13  SING N N 21 
SLR C11 O12  SING N N 22 
SLR C11 H11  SING N N 23 
SLR O12 HO12 SING N N 24 
SLR C14 C13  SING N N 25 
SLR C13 C15  SING N N 26 
SLR C13 H13  SING N N 27 
SLR C14 H14  SING N N 28 
SLR C14 H14A SING N N 29 
SLR C14 H14B SING N N 30 
SLR C15 H15  SING N N 31 
SLR C15 H15A SING N N 32 
SLR 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 
SLR SMILES           ACDLabs              10.04 "O=C1NC(C(=O)O)(C(O)C1C)C(O)C(C)C"                                                                                                
SLR 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" 
SLR InChIKey         InChI                1.02b USVJHCXEVSVUEZ-KVUSMSNHDI                                                                                                         
SLR SMILES_CANONICAL CACTVS               3.341 "CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@H]1O)C(O)=O"                                                                                 
SLR SMILES           CACTVS               3.341 "CC(C)[CH](O)[C]1(NC(=O)[CH](C)[CH]1O)C(O)=O"                                                                                     
SLR 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"                                                                                
SLR 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 
SLR "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-D-proline"                         
SLR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidine-2-carboxylic acid" 
# 
