data_12L
# 
_chem_comp.id                                    12L 
_chem_comp.name                                  "(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-10-01 
_chem_comp.pdbx_modified_date                    2012-12-20 
_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                        155.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     12L 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3LOX 
_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 
12L N19 N19 N 0 1 N N N 195.246 -9.392  50.298 0.649  -1.632 -0.280 N19 12L 1  
12L C20 C20 C 0 1 N N N 195.567 -10.826 50.382 -0.798 -1.948 -0.160 C20 12L 2  
12L C21 C21 C 0 1 N N S 195.699 -8.665  51.484 0.689  -0.153 -0.416 C21 12L 3  
12L C22 C22 C 0 1 N N R 196.228 -9.653  52.436 -0.391 0.357  0.562  C22 12L 4  
12L C23 C23 C 0 1 N N S 196.355 -10.906 51.649 -1.370 -0.824 0.730  C23 12L 5  
12L C24 C24 C 0 1 N N N 195.498 -10.866 52.925 -1.830 0.469  0.053  C24 12L 6  
12L C25 C25 C 0 1 N N N 196.051 -11.524 54.130 -2.787 1.372  0.834  C25 12L 7  
12L C26 C26 C 0 1 N N N 193.983 -10.878 52.828 -2.047 0.432  -1.462 C26 12L 8  
12L C27 C27 C 0 1 N N N 196.721 -7.635  51.042 2.045  0.375  -0.023 C27 12L 9  
12L O28 O28 O 0 1 N N N 197.706 -7.978  50.389 2.788  -0.306 0.643  O28 12L 10 
12L H26 H26 H 0 1 N N N 194.653 -11.435 50.443 -1.272 -1.935 -1.141 H26 12L 11 
12L H27 H27 H 0 1 N N N 196.167 -11.150 49.519 -0.936 -2.918 0.317  H27 12L 12 
12L H28 H28 H 0 1 N N N 194.846 -8.142  51.940 0.447  0.141  -1.437 H28 12L 13 
12L H29 H29 H 0 1 N N N 197.111 -9.352  53.019 -0.066 0.983  1.393  H29 12L 14 
12L H30 H30 H 0 1 N N N 197.300 -11.468 51.666 -1.768 -1.104 1.705  H30 12L 15 
12L H31 H31 H 0 1 N N N 195.340 -11.421 54.963 -2.402 2.392  0.837  H31 12L 16 
12L H32 H32 H 0 1 N N N 196.218 -12.591 53.921 -3.769 1.355  0.361  H32 12L 17 
12L H33 H33 H 0 1 N N N 197.006 -11.049 54.401 -2.870 1.012  1.859  H33 12L 18 
12L H34 H34 H 0 1 N N N 193.550 -10.845 53.839 -1.567 -0.454 -1.876 H34 12L 19 
12L H35 H35 H 0 1 N N N 193.645 -10.001 52.256 -3.116 0.400  -1.675 H35 12L 20 
12L H36 H36 H 0 1 N N N 193.656 -11.796 52.319 -1.614 1.325  -1.912 H36 12L 21 
12L H2  H2  H 0 1 N Y N 195.694 -9.007  49.491 1.154  -1.933 0.540  H2  12L 22 
12L OXT OXT O 0 1 N Y N ?       ?       ?      2.426  1.601  -0.412 OXT 12L 23 
12L HXT HXT H 0 1 N Y N ?       ?       ?      3.305  1.896  -0.136 HXT 12L 24 
# 
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 
12L N19 C20 SING N N 1  
12L N19 C21 SING N N 2  
12L C20 C23 SING N N 3  
12L O28 C27 DOUB N N 4  
12L C27 C21 SING N N 5  
12L C21 C22 SING N N 6  
12L C23 C22 SING N N 7  
12L C23 C24 SING N N 8  
12L C22 C24 SING N N 9  
12L C26 C24 SING N N 10 
12L C24 C25 SING N N 11 
12L C20 H26 SING N N 12 
12L C20 H27 SING N N 13 
12L C21 H28 SING N N 14 
12L C22 H29 SING N N 15 
12L C23 H30 SING N N 16 
12L C25 H31 SING N N 17 
12L C25 H32 SING N N 18 
12L C25 H33 SING N N 19 
12L C26 H34 SING N N 20 
12L C26 H35 SING N N 21 
12L C26 H36 SING N N 22 
12L N19 H2  SING N N 23 
12L C27 OXT SING N N 24 
12L OXT HXT SING N N 25 
# 
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 
12L SMILES           ACDLabs              12.01 "O=C(O)C1NCC2C1C2(C)C"                                                                       
12L InChI            InChI                1.03  "InChI=1S/C8H13NO2/c1-8(2)4-3-9-6(5(4)8)7(10)11/h4-6,9H,3H2,1-2H3,(H,10,11)/t4-,5-,6-/m0/s1" 
12L InChIKey         InChI                1.03  SSKYNJZREFFALT-ZLUOBGJFSA-N                                                                  
12L SMILES_CANONICAL CACTVS               3.370 "CC1(C)[C@H]2CN[C@@H]([C@@H]12)C(O)=O"                                                       
12L SMILES           CACTVS               3.370 "CC1(C)[CH]2CN[CH]([CH]12)C(O)=O"                                                            
12L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1([C@@H]2[C@H]1[C@H](NC2)C(=O)O)C"                                                        
12L SMILES           "OpenEye OEToolkits" 1.7.6 "CC1(C2C1C(NC2)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 
12L "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid" 
12L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,4S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
12L "Create component"      2012-10-01 RCSB 
12L "Modify linking type"   2012-12-20 RCSB 
12L "Modify parent residue" 2012-12-20 RCSB 
# 
