data_ALA
# 
_chem_comp.id                                    ALA 
_chem_comp.name                                  ALANINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C3 H7 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     ALA 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
ALA N   N   N 0 1 N N N Y Y N 2.281  26.213 12.804 -0.966 0.493  1.500  N   ALA 1  
ALA CA  CA  C 0 1 N N S Y N N 1.169  26.942 13.411 0.257  0.418  0.692  CA  ALA 2  
ALA C   C   C 0 1 N N N Y N Y 1.539  28.344 13.874 -0.094 0.017  -0.716 C   ALA 3  
ALA O   O   O 0 1 N N N Y N Y 2.709  28.647 14.114 -1.056 -0.682 -0.923 O   ALA 4  
ALA CB  CB  C 0 1 N N N N N N 0.601  26.143 14.574 1.204  -0.620 1.296  CB  ALA 5  
ALA OXT OXT O 0 1 N Y N Y N Y 0.523  29.194 13.997 0.661  0.439  -1.742 OXT ALA 6  
ALA H   H   H 0 1 N N N Y Y N 2.033  25.273 12.493 -1.383 -0.425 1.482  H   ALA 7  
ALA H2  HN2 H 0 1 N Y N Y Y N 3.080  26.184 13.436 -0.676 0.661  2.452  H2  ALA 8  
ALA HA  HA  H 0 1 N N N Y N N 0.399  27.067 12.613 0.746  1.392  0.682  HA  ALA 9  
ALA HB1 1HB H 0 1 N N N N N N -0.247 26.699 15.037 1.459  -0.330 2.316  HB1 ALA 10 
ALA HB2 2HB H 0 1 N N N N N N 0.308  25.110 14.270 0.715  -1.594 1.307  HB2 ALA 11 
ALA HB3 3HB H 0 1 N N N N N N 1.384  25.876 15.321 2.113  -0.676 0.697  HB3 ALA 12 
ALA HXT HXT H 0 1 N Y N Y N Y 0.753  30.069 14.286 0.435  0.182  -2.647 HXT ALA 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 
ALA N   CA  SING N N 1  
ALA N   H   SING N N 2  
ALA N   H2  SING N N 3  
ALA CA  C   SING N N 4  
ALA CA  CB  SING N N 5  
ALA CA  HA  SING N N 6  
ALA C   O   DOUB N N 7  
ALA C   OXT SING N N 8  
ALA CB  HB1 SING N N 9  
ALA CB  HB2 SING N N 10 
ALA CB  HB3 SING N N 11 
ALA 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 
ALA SMILES           ACDLabs              10.04 "O=C(O)C(N)C"                                                 
ALA SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C(O)=O"                                             
ALA SMILES           CACTVS               3.341 "C[CH](N)C(O)=O"                                              
ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"                                            
ALA SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"                                                 
ALA InChI            InChI                1.03  "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1" 
ALA InChIKey         InChI                1.03  QNAYBMKLOCPYGJ-REOHCLBHSA-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 
ALA "SYSTEMATIC NAME" ACDLabs              10.04 L-alanine                    
ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic 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 
ALA "Create component"  1999-07-08 RCSB 
ALA "Modify descriptor" 2011-06-04 RCSB 
ALA "Modify backbone"   2023-11-03 PDBE 
ALA "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ALA 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               Alanylation 
_pdbx_chem_comp_pcm.category                           "Amino acid" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
