data_BAL
# 
_chem_comp.id                                    BAL 
_chem_comp.name                                  BETA-ALANINE 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        89.093 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     BAL 
_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        1MCE 
_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 
BAL N   N   N 0 1 N N N 25.745 -29.140 82.521 2.716  -0.247 -0.035 N   BAL 1  
BAL CB  CB  C 0 1 N N N 26.010 -30.369 81.740 1.400  0.405  -0.014 CB  BAL 2  
BAL CA  CA  C 0 1 N N N 24.667 -30.987 81.251 0.302  -0.661 -0.022 CA  BAL 3  
BAL C   C   C 0 1 N N N 23.931 -30.239 80.158 -1.048 0.008  0.000  C   BAL 4  
BAL O   O   O 0 1 N N N 24.209 -29.153 79.662 -1.124 1.214  0.020  O   BAL 5  
BAL OXT OXT O 0 1 N Y N 23.529 -31.208 79.500 -2.165 -0.735 -0.003 OXT BAL 6  
BAL H   HN1 H 0 1 N N N 25.685 -29.368 83.493 3.458  0.436  -0.031 H   BAL 7  
BAL H2  HN2 H 0 1 N Y N 26.489 -28.487 82.377 2.813  -0.891 0.735  H2  BAL 8  
BAL HB3 HB1 H 0 1 N N N 26.634 -30.119 80.869 1.310  1.013  0.887  HB3 BAL 9  
BAL HB2 HB2 H 0 1 N N N 26.533 -31.097 82.377 1.295  1.041  -0.893 HB2 BAL 10 
BAL HA1 HA1 H 0 1 N N N 24.895 -31.990 80.860 0.392  -1.268 -0.923 HA1 BAL 11 
BAL HA2 HA2 H 0 1 N N N 23.998 -30.963 82.124 0.407  -1.297 0.857  HA2 BAL 12 
BAL HXT HXT H 0 1 N Y N 23.477 -30.969 78.582 -3.008 -0.261 0.012  HXT BAL 13 
# 
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 
BAL N   CB  SING N N 1  
BAL N   H   SING N N 2  
BAL N   H2  SING N N 3  
BAL CB  CA  SING N N 4  
BAL CB  HB3 SING N N 5  
BAL CB  HB2 SING N N 6  
BAL CA  C   SING N N 7  
BAL CA  HA1 SING N N 8  
BAL CA  HA2 SING N N 9  
BAL C   O   DOUB N N 10 
BAL C   OXT SING N N 11 
BAL OXT HXT SING N N 12 
# 
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 
BAL SMILES           ACDLabs              10.04 "O=C(O)CCN"                                           
BAL InChI            InChI                1.02b "InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H" 
BAL InChIKey         InChI                1.02b UCMIRNVEIXFBKS-JSWHHWTPCS                             
BAL SMILES_CANONICAL CACTVS               3.341 "NCCC(O)=O"                                           
BAL SMILES           CACTVS               3.341 "NCCC(O)=O"                                           
BAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CN)C(=O)O"                                         
BAL SMILES           "OpenEye OEToolkits" 1.5.0 "C(CN)C(=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 
BAL "SYSTEMATIC NAME" ACDLabs              10.04 beta-alanine            
BAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-aminopropanoic acid" 
# 
