data_PYH
# 
_chem_comp.id                                    PYH 
_chem_comp.name                                  N~6~-{[(2R,3R)-3-METHYL-3,4-DIHYDRO-2H-PYRROL-2-YL]CARBONYL}-L-LYSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PYRROLYSINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        255.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PYH 
_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        ? 
_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 
PYH CAA  CAA  C 0 1 N N N 3.704  72.211 1.136 3.764  -1.197 1.687  CAA  PYH 1  
PYH CAP  CAP  C 0 1 N N R 4.671  71.449 2.044 2.254  -1.266 1.917  CAP  PYH 2  
PYH CAJ  CAJ  C 0 1 N N N 3.984  70.864 3.276 1.883  -2.433 2.817  CAJ  PYH 3  
PYH CAF  CAF  C 0 1 N N N 5.175  70.696 4.223 1.510  -3.451 1.794  CAF  PYH 4  
PYH NAL  NAL  N 0 1 N N N 6.149  71.534 3.873 1.290  -3.036 0.589  NAL  PYH 5  
PYH CAR  CAR  C 0 1 N N R 5.739  72.323 2.701 1.508  -1.577 0.619  CAR  PYH 6  
PYH CAO  CAO  C 0 1 N N N 6.927  72.567 1.767 0.154  -0.941 0.571  CAO  PYH 7  
PYH OAD  OAD  O 0 1 N N N 6.764  72.855 0.582 -0.845 -1.649 0.542  OAD  PYH 8  
PYH NZ   NZ   N 0 1 N N N 8.114  72.417 2.351 0.192  0.434  0.563  NZ   PYH 9  
PYH CE   CE   C 0 1 N N N 9.389  72.611 1.647 -1.012 1.254  0.517  CE   PYH 10 
PYH CD   CD   C 0 1 N N N 10.162 73.741 2.330 -1.532 1.586  1.918  CD   PYH 11 
PYH CG   CG   C 0 1 N N N 9.403  75.065 2.218 -0.502 2.323  2.779  CG   PYH 12 
PYH CB   CB   C 0 1 N N N 10.049 76.170 3.058 -0.995 2.606  4.204  CB   PYH 13 
PYH CA   CA   C 0 1 N N S 9.934  75.876 4.556 -0.011 3.389  5.076  CA   PYH 14 
PYH C    C    C 0 1 N N N 10.671 76.956 5.350 -0.614 3.644  6.444  C    PYH 15 
PYH OXT  OXT  O 0 1 N N N 11.889 76.767 5.558 -1.285 4.825  6.490  OXT  PYH 16 
PYH O    O    O 0 1 N N N 9.999  77.938 5.732 -0.557 2.875  7.395  O    PYH 17 
PYH N    N    N 0 1 N N N 8.521  75.845 4.961 1.218  2.673  5.297  N    PYH 18 
PYH HXT  HXT  H 0 1 N N N 12.241 77.493 6.060 -1.726 5.022  7.344  HXT  PYH 19 
PYH HA   HA   H 0 1 N N N 10.386 74.895 4.762 0.269  4.347  4.627  HA   PYH 20 
PYH H    H    H 0 1 N N N 8.460  75.838 5.959 2.007  3.164  5.686  H    PYH 21 
PYH HN2  HN2  H 0 1 N N N 8.054  76.654 4.604 1.338  1.765  4.880  HN2  PYH 22 
PYH HB1  1HB  H 0 1 N N N 11.114 76.241 2.791 -1.220 1.644  4.683  HB1  PYH 23 
PYH HB2  2HB  H 0 1 N N N 9.525  77.114 2.849 -1.948 3.147  4.150  HB2  PYH 24 
PYH HG1  1HG  H 0 1 N N N 9.401  75.381 1.164 0.406  1.711  2.851  HG1  PYH 25 
PYH HG2  2HG  H 0 1 N N N 8.381  74.905 2.593 -0.207 3.263  2.297  HG2  PYH 26 
PYH HD1  1HD  H 0 1 N N N 10.295 73.493 3.393 -2.448 2.182  1.830  HD1  PYH 27 
PYH HD2  2HD  H 0 1 N N N 11.138 73.851 1.834 -1.811 0.647  2.413  HD2  PYH 28 
PYH HE1  1HE  H 0 1 N N N 9.978  71.683 1.685 -1.785 0.729  -0.055 HE1  PYH 29 
PYH HE2  2HE  H 0 1 N N N 9.199  72.871 0.595 -0.789 2.187  -0.014 HE2  PYH 30 
PYH HZ   HZ   H 0 1 N N N 8.139  72.159 3.317 1.090  0.893  0.590  HZ   PYH 31 
PYH HAR  HAR  H 0 1 N N N 5.363  73.324 2.958 2.064  -1.254 -0.267 HAR  PYH 32 
PYH HAF  HAF  H 0 1 N N N 5.219  70.003 5.050 1.394  -4.505 2.084  HAF  PYH 33 
PYH HAJ1 1HAJ H 0 0 N N N 3.215  71.535 3.685 1.007  -2.226 3.438  HAJ1 PYH 34 
PYH HAJ2 2HAJ H 0 0 N N N 3.428  69.935 3.083 2.703  -2.790 3.444  HAJ2 PYH 35 
PYH HAP  HAP  H 0 1 N N N 5.086  70.705 1.348 1.938  -0.316 2.363  HAP  PYH 36 
PYH HAA1 1HAA H 0 0 N N N 2.762  72.394 1.674 4.101  -2.049 1.090  HAA1 PYH 37 
PYH HAA2 2HAA H 0 0 N N N 4.153  73.172 0.847 4.031  -0.277 1.158  HAA2 PYH 38 
PYH HAA3 3HAA H 0 0 N N N 3.501  71.615 0.234 4.299  -1.213 2.642  HAA3 PYH 39 
# 
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 
PYH CAA CAP  SING N N 1  
PYH CAA HAA1 SING N N 2  
PYH CAA HAA2 SING N N 3  
PYH CAA HAA3 SING N N 4  
PYH CAP CAJ  SING N N 5  
PYH CAP CAR  SING N N 6  
PYH CAP HAP  SING N N 7  
PYH CAJ CAF  SING N N 8  
PYH CAJ HAJ1 SING N N 9  
PYH CAJ HAJ2 SING N N 10 
PYH CAF NAL  DOUB N N 11 
PYH CAF HAF  SING N N 12 
PYH NAL CAR  SING N N 13 
PYH CAR CAO  SING N N 14 
PYH CAR HAR  SING N N 15 
PYH CAO NZ   SING N N 16 
PYH CAO OAD  DOUB N N 17 
PYH NZ  CE   SING N N 18 
PYH NZ  HZ   SING N N 19 
PYH CE  CD   SING N N 20 
PYH CE  HE1  SING N N 21 
PYH CE  HE2  SING N N 22 
PYH CD  CG   SING N N 23 
PYH CD  HD1  SING N N 24 
PYH CD  HD2  SING N N 25 
PYH CG  CB   SING N N 26 
PYH CG  HG1  SING N N 27 
PYH CG  HG2  SING N N 28 
PYH CB  CA   SING N N 29 
PYH CB  HB1  SING N N 30 
PYH CB  HB2  SING N N 31 
PYH CA  C    SING N N 32 
PYH CA  HA   SING N N 33 
PYH CA  N    SING N N 34 
PYH C   OXT  SING N N 35 
PYH C   O    DOUB N N 36 
PYH OXT HXT  SING N N 37 
PYH N   H    SING N N 38 
PYH N   HN2  SING N N 39 
# 
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 
PYH SMILES           ACDLabs              10.04 O=C(NCCCCC(C(=O)O)N)C1N=CCC1C                                                                                                        
PYH InChI            InChI                1.02b InChI=1/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1/f/h15,17H 
PYH InChIKey         InChI                1.02b ZFOMKMMPBOQKMC-BFLSDCSEDU                                                                                                            
PYH SMILES_CANONICAL CACTVS               3.341 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O                                                                                           
PYH SMILES           CACTVS               3.341 C[CH]1CC=N[CH]1C(=O)NCCCC[CH](N)C(O)=O                                                                                               
PYH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N                                                                                          
PYH SMILES           "OpenEye OEToolkits" 1.5.0 CC1CC=NC1C(=O)NCCCCC(C(=O)O)N                                                                                                        
# 
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 
PYH "SYSTEMATIC NAME" ACDLabs              10.04 N~6~-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine                      
PYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic acid" 
# 
