data_AA3
# 
_chem_comp.id                                    AA3 
_chem_comp.name                                  "2-AMINOBUTYRIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H9 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                     1999-08-09 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ABA 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        103.120 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     AA3 
_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        1QR3 
_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 
AA3 N   N   N 0 1 N N N -10.207 21.831 38.171 -1.499 -0.472 0.669  N   AA3 1  
AA3 CA  CA  C 0 1 N N R -9.866  23.054 37.416 -0.076 -0.447 0.304  CA  AA3 2  
AA3 C   C   C 0 1 N N N -8.900  22.955 36.282 0.067  0.000  -1.127 C   AA3 3  
AA3 O   O   O 0 1 N N N -8.683  23.949 35.593 -0.742 0.756  -1.607 O   AA3 4  
AA3 CB  CB  C 0 1 N N N -10.416 24.257 37.724 0.668  0.525  1.220  CB  AA3 5  
AA3 CG  CG  C 0 1 N N N -11.443 24.451 38.825 0.521  0.070  2.674  CG  AA3 6  
AA3 OXT OXT O 0 1 N Y N -8.297  21.805 36.085 1.096  -0.440 -1.868 OXT AA3 7  
AA3 H   H   H 0 1 N N N -10.867 21.898 38.945 -1.965 -1.041 -0.021 H   AA3 8  
AA3 HN  HN  H 0 1 N N N -9.345  21.401 38.508 -1.845 0.468  0.550  HN  AA3 9  
AA3 HA  HA  H 0 1 N N N -10.350 23.420 38.351 0.344  -1.446 0.416  HA  AA3 10 
AA3 HB1 HB1 H 0 1 N N N -9.576  24.961 37.927 0.247  1.524  1.108  HB1 AA3 11 
AA3 HB2 HB2 H 0 1 N N N -10.855 24.669 36.785 1.723  0.543  0.950  HB2 AA3 12 
AA3 HG1 HG1 H 0 1 N N N -11.894 25.438 39.077 1.052  0.763  3.327  HG1 AA3 13 
AA3 HG2 HG2 H 0 1 N N N -12.282 23.746 38.621 -0.533 0.051  2.944  HG2 AA3 14 
AA3 HG3 HG3 H 0 1 N N N -11.003 24.038 39.763 0.943  -0.929 2.786  HG3 AA3 15 
AA3 HXT HXT H 0 1 N Y N -7.682  21.742 35.363 1.188  -0.152 -2.786 HXT AA3 16 
# 
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 
AA3 N   CA  SING N N 1  
AA3 N   H   SING N N 2  
AA3 N   HN  SING N N 3  
AA3 CA  C   SING N N 4  
AA3 CA  CB  SING N N 5  
AA3 CA  HA  SING N N 6  
AA3 C   O   DOUB N N 7  
AA3 C   OXT SING N N 8  
AA3 CB  CG  SING N N 9  
AA3 CB  HB1 SING N N 10 
AA3 CB  HB2 SING N N 11 
AA3 CG  HG1 SING N N 12 
AA3 CG  HG2 SING N N 13 
AA3 CG  HG3 SING N N 14 
AA3 OXT HXT SING N N 15 
# 
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 
AA3 SMILES           ACDLabs              10.04 "O=C(O)C(N)CC"                                                         
AA3 InChI            InChI                1.02b "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" 
AA3 InChIKey         InChI                1.02b QWCKQJZIFLGMSD-BOGZQWFHDJ                                              
AA3 SMILES_CANONICAL CACTVS               3.341 "CC[C@@H](N)C(O)=O"                                                    
AA3 SMILES           CACTVS               3.341 "CC[CH](N)C(O)=O"                                                      
AA3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(C(=O)O)N"                                                         
AA3 SMILES           "OpenEye OEToolkits" 1.5.0 "CCC(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 
AA3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-aminobutanoic acid" 
AA3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminobutanoic acid"      
# 
