data_A1A8T
# 
_chem_comp.id                                    A1A8T 
_chem_comp.name                                  3-methyl-L-isovaline 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               VAL 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-20 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        131.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A8T 
_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        9DP0 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1A8T N    N1  N 0 1 N N N Y Y N 16.725 4.782 2.166  0.210  0.952  1.362  N    A1A8T 1  
A1A8T CA   C1  C 0 1 N N S N Y N 15.953 5.585 1.203  0.063  0.482  -0.022 CA   A1A8T 2  
A1A8T C    C2  C 0 1 N N N N Y Y 15.849 6.957 1.899  -1.260 -0.223 -0.175 C    A1A8T 3  
A1A8T O    O1  O 0 1 N N N N Y Y 15.762 7.031 3.115  -1.361 -1.160 -0.931 O    A1A8T 4  
A1A8T CB   C3  C 0 1 N N N N N N 14.518 4.954 1.066  1.199  -0.487 -0.354 CB   A1A8T 5  
A1A8T CG1  C4  C 0 1 N N N N N N 13.361 5.926 0.815  2.541  0.237  -0.227 CG1  A1A8T 6  
A1A8T CG2  C5  C 0 1 N N N N N N 14.384 3.831 0.069  1.163  -1.668 0.618  CG2  A1A8T 7  
A1A8T C1   C6  C 0 1 N N N N N N 16.783 5.826 -0.145 0.117  1.678  -0.975 C1   A1A8T 8  
A1A8T H    H1  H 0 1 N N N Y Y N 16.185 4.647 2.997  -0.491 1.643  1.586  H    A1A8T 9  
A1A8T H2   H2  H 0 1 N N N Y Y N 16.942 3.894 1.761  0.178  0.181  2.012  H2   A1A8T 10 
A1A8T HB   H5  H 0 1 N N N N N N 14.312 4.504 2.048  1.079  -0.852 -1.374 HB   A1A8T 11 
A1A8T HG11 H6  H 0 0 N N N N N N 13.424 6.763 1.526  3.353  -0.478 -0.361 HG11 A1A8T 12 
A1A8T HG12 H7  H 0 0 N N N N N N 13.423 6.313 -0.213 2.609  1.012  -0.990 HG12 A1A8T 13 
A1A8T HG13 H8  H 0 0 N N N N N N 12.404 5.400 0.952  2.616  0.691  0.761  HG13 A1A8T 14 
A1A8T HG21 H9  H 0 0 N N N N N N 15.200 3.109 0.218  0.207  -2.184 0.527  HG21 A1A8T 15 
A1A8T HG22 H10 H 0 0 N N N N N N 13.417 3.326 0.213  1.972  -2.359 0.381  HG22 A1A8T 16 
A1A8T HG23 H11 H 0 0 N N N N N N 14.436 4.239 -0.951 1.283  -1.303 1.638  HG23 A1A8T 17 
A1A8T H12  H12 H 0 1 N N N N N N 17.760 6.269 0.099  -0.692 2.368  -0.738 H12  A1A8T 18 
A1A8T H13  H13 H 0 1 N N N N N N 16.934 4.865 -0.659 1.074  2.188  -0.864 H13  A1A8T 19 
A1A8T H14  H14 H 0 1 N N N N N N 16.225 6.509 -0.802 0.008  1.329  -2.002 H14  A1A8T 20 
A1A8T OXT  OXT O 0 1 N Y N N Y Y 15.835 8.058 1.152  -2.326 0.190  0.529  OXT  A1A8T 21 
A1A8T H1   H15 H 0 1 N N N N N N 15.752 8.820 1.713  -3.153 -0.294 0.397  H1   A1A8T 22 
# 
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 
A1A8T C1  CA   SING N N 1  
A1A8T CG2 CB   SING N N 2  
A1A8T CG1 CB   SING N N 3  
A1A8T CB  CA   SING N N 4  
A1A8T CA  C    SING N N 5  
A1A8T CA  N    SING N N 6  
A1A8T C   O    DOUB N N 7  
A1A8T N   H    SING N N 8  
A1A8T N   H2   SING N N 9  
A1A8T CB  HB   SING N N 10 
A1A8T CG1 HG11 SING N N 11 
A1A8T CG1 HG12 SING N N 12 
A1A8T CG1 HG13 SING N N 13 
A1A8T CG2 HG21 SING N N 14 
A1A8T CG2 HG22 SING N N 15 
A1A8T CG2 HG23 SING N N 16 
A1A8T C1  H12  SING N N 17 
A1A8T C1  H13  SING N N 18 
A1A8T C1  H14  SING N N 19 
A1A8T C   OXT  SING N N 20 
A1A8T OXT H1   SING N N 21 
# 
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 
A1A8T SMILES           ACDLabs              14.52 "CC(C)C(C)(N)C(=O)O"                                                   
A1A8T InChI            InChI                1.06  "InChI=1S/C6H13NO2/c1-4(2)6(3,7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t6-/m0/s1" 
A1A8T InChIKey         InChI                1.06  GPYTYOMSQHBYTK-LURJTMIESA-N                                            
A1A8T SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@](C)(N)C(O)=O"                                                
A1A8T SMILES           CACTVS               3.385 "CC(C)[C](C)(N)C(O)=O"                                                 
A1A8T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@](C)(C(=O)O)N"                                               
A1A8T SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C)(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 
A1A8T "SYSTEMATIC NAME" ACDLabs              14.52 3-methyl-L-isovaline                          
A1A8T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-azanyl-2,3-dimethyl-butanoic 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 
A1A8T "Create component" 2024-09-20 RCSB 
A1A8T "Modify PCM"       2025-04-22 RCSB 
A1A8T "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A8T 
_pdbx_chem_comp_pcm.modified_residue_id                VAL 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
