data_PRR
# 
_chem_comp.id                                    PRR 
_chem_comp.name                                  "3-(METHYL-PYRIDINIUM)ALANINE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H13 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        181.212 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     PRR 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7KME 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PRR N    N    N 0 1 N N N 16.118 -17.111 23.788 -0.049 0.090  0.368  N    PRR 1  
PRR CA   CA   C 0 1 N N S 17.111 -17.946 24.569 1.277  -0.451 0.535  CA   PRR 2  
PRR C    C    C 0 1 N N N 16.594 -19.333 24.757 1.548  -1.560 -0.470 C    PRR 3  
PRR O    O    O 0 1 N N N 15.136 -19.705 24.852 0.681  -2.337 -0.856 O    PRR 4  
PRR N1   N1   N 1 1 Y N N 21.038 -15.835 25.389 4.938  -2.282 2.462  N1   PRR 5  
PRR C2   C2   C 0 1 Y N N 20.925 -14.783 24.464 5.577  -1.257 3.043  C2   PRR 6  
PRR C3   C3   C 0 1 Y N N 19.692 -14.521 23.961 4.900  -0.073 3.302  C3   PRR 7  
PRR C4   C4   C 0 1 Y N N 18.577 -15.224 24.342 3.557  0.022  2.949  C4   PRR 8  
PRR C5   C5   C 0 1 N N N 17.497 -17.013 25.650 1.484  -0.975 1.962  C5   PRR 9  
PRR C8   C8   C 0 1 Y N N 18.674 -16.224 25.266 2.940  -1.060 2.353  C8   PRR 10 
PRR C9   C9   C 0 1 Y N N 19.929 -16.586 25.783 3.646  -2.217 2.112  C9   PRR 11 
PRR C10  C10  C 0 1 N N N 22.226 -16.159 25.895 5.677  -3.514 2.201  C10  PRR 12 
PRR OXT  OXT  O 0 1 N Y N ?      ?       ?      2.824  -1.622 -0.919 OXT  PRR 13 
PRR H    H    H 0 1 N N N 16.471 -16.162 23.659 -0.177 0.894  -0.223 H    PRR 14 
PRR H2   HN2  H 0 1 N Y N 15.194 -17.116 24.221 -0.780 -0.207 0.992  H2   PRR 15 
PRR HA   HA   H 0 1 N N N 18.078 -18.275 24.123 1.971  0.366  0.305  HA   PRR 16 
PRR HC2  H2   H 0 1 N N N 21.786 -14.175 24.139 6.621  -1.402 3.290  HC2  PRR 17 
PRR H3   H3   H 0 1 N N N 19.592 -13.711 23.219 5.409  0.762  3.771  H3   PRR 18 
PRR H4   H4   H 0 1 N N N 17.594 -14.983 23.901 3.015  0.943  3.146  H4   PRR 19 
PRR H51  1H5  H 0 1 N N N 16.645 -16.360 25.954 0.975  -0.325 2.687  H51  PRR 20 
PRR H52  2H5  H 0 1 N N N 17.655 -17.545 26.616 1.012  -1.960 2.076  H52  PRR 21 
PRR H9   H9   H 0 1 N N N 20.040 -17.435 26.478 3.222  -3.099 1.648  H9   PRR 22 
PRR H101 1H10 H 0 0 N N N 22.315 -16.993 26.628 5.985  -3.951 3.155  H101 PRR 23 
PRR H102 2H10 H 0 0 N N N 22.924 -16.358 25.049 5.050  -4.228 1.660  H102 PRR 24 
PRR H103 3H10 H 0 0 N N N 22.676 -15.244 26.347 6.560  -3.293 1.595  H103 PRR 25 
PRR HXT  HXT  H 0 1 N Y N -0.329 -0.883  0.119  2.998  -2.333 -1.572 HXT  PRR 26 
# 
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 
PRR N   CA   SING N N 1  
PRR N   H    SING N N 2  
PRR N   H2   SING N N 3  
PRR CA  C    SING N N 4  
PRR CA  C5   SING N N 5  
PRR CA  HA   SING N N 6  
PRR C   O    DOUB N N 7  
PRR C   OXT  SING N N 8  
PRR N1  C2   SING Y N 9  
PRR N1  C9   DOUB Y N 10 
PRR N1  C10  SING N N 11 
PRR C2  C3   DOUB Y N 12 
PRR C2  HC2  SING N N 13 
PRR C3  C4   SING Y N 14 
PRR C3  H3   SING N N 15 
PRR C4  C8   DOUB Y N 16 
PRR C4  H4   SING N N 17 
PRR C5  C8   SING N N 18 
PRR C5  H51  SING N N 19 
PRR C5  H52  SING N N 20 
PRR C8  C9   SING Y N 21 
PRR C9  H9   SING N N 22 
PRR C10 H101 SING N N 23 
PRR C10 H102 SING N N 24 
PRR C10 H103 SING N N 25 
PRR OXT HXT  SING N N 26 
# 
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 
PRR SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc[n+](c1)C"                                                                                  
PRR InChI            InChI                1.02b "InChI=1/C9H12N2O2/c1-11-4-2-3-7(6-11)5-8(10)9(12)13/h2-4,6,8H,5,10H2,1H3/p+1/t8-/m0/s1/fC9H13N2O2/h12H/q+1" 
PRR InChIKey         InChI                1.02b KGWLTLVMGZDZJW-NVLQUYICDF                                                                                    
PRR SMILES_CANONICAL CACTVS               3.341 "C[n+]1cccc(C[C@H](N)C(O)=O)c1"                                                                              
PRR SMILES           CACTVS               3.341 "C[n+]1cccc(C[CH](N)C(O)=O)c1"                                                                               
PRR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1cccc(c1)C[C@@H](C(=O)O)N"                                                                             
PRR SMILES           "OpenEye OEToolkits" 1.5.0 "C[n+]1cccc(c1)CC(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 
PRR "SYSTEMATIC NAME" ACDLabs              10.04 "3-(1-methylpyridinium-3-yl)-L-alanine"                     
PRR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid" 
# 
