data_A1L3I
# 
_chem_comp.id                                    A1L3I 
_chem_comp.name                                  "(2~{S})-3-methyl-2-(methylamino)-3-oxidanyl-butanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL; 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinose;
3-deoxy-4-C-methyl-3-(methylamino)-L-arabinose; 3-deoxy-4-C-methyl-3-(methylamino)-arabinose
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-06 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        147.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3I 
_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        9IVC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L3I CG1 C1  C 0 1 N N N N N N 189.236 155.740 164.972 -2.230 1.049  0.432  CG1 A1L3I 1  
A1L3I CB  C2  C 0 1 N N N N N N 189.829 157.019 164.395 -1.269 -0.061 0.002  CB  A1L3I 2  
A1L3I OG3 O1  O 0 1 N N N N N N 191.218 156.903 164.446 -1.336 -0.226 -1.416 OG3 A1L3I 3  
A1L3I CA  C3  C 0 1 N N S N Y N 189.445 157.313 162.931 0.158  0.316  0.405  CA  A1L3I 4  
A1L3I C   C4  C 0 1 N N N N Y Y 190.280 156.498 161.950 1.103  -0.785 -0.002 C   A1L3I 5  
A1L3I O   O2  O 0 1 N N N N Y Y 191.177 155.825 162.334 1.659  -0.739 -1.073 O   A1L3I 6  
A1L3I N   N1  N 0 1 N N N Y Y N 188.024 157.164 162.571 0.543  1.564  -0.268 N   A1L3I 7  
A1L3I CN  C5  C 0 1 N N N N N N 187.237 158.369 162.448 1.576  2.277  0.496  CN  A1L3I 8  
A1L3I CG2 C6  C 0 1 N N N N N N 189.410 158.179 165.283 -1.663 -1.371 0.688  CG2 A1L3I 9  
A1L3I H1  H1  H 0 1 N N N N N N 189.566 155.620 166.014 -3.257 0.731  0.249  H1  A1L3I 10 
A1L3I H2  H2  H 0 1 N N N N N N 188.138 155.798 164.940 -2.098 1.253  1.495  H2  A1L3I 11 
A1L3I H3  H3  H 0 1 N N N N N N 189.575 154.878 164.378 -2.022 1.952  -0.140 H3  A1L3I 12 
A1L3I H4  H4  H 0 1 N N N N N N 191.529 156.469 163.660 -0.751 -0.915 -1.759 H4  A1L3I 13 
A1L3I HA  H5  H 0 1 N N N N Y N 189.708 158.367 162.755 0.206  0.456  1.485  H5  A1L3I 14 
A1L3I HN  H7  H 0 1 N Y N Y Y N 187.595 156.597 163.274 -0.262 2.153  -0.425 HN  A1L3I 15 
A1L3I H9  H9  H 0 1 N N N N N N 186.204 158.107 162.177 1.221  2.451  1.512  H9  A1L3I 16 
A1L3I H10 H10 H 0 1 N N N N N N 187.239 158.908 163.407 2.485  1.676  0.526  H10 A1L3I 17 
A1L3I H11 H11 H 0 1 N N N N N N 187.669 159.011 161.666 1.788  3.233  0.016  H11 A1L3I 18 
A1L3I H12 H12 H 0 1 N N N N N N 189.687 157.962 166.325 -0.978 -2.161 0.381  H12 A1L3I 19 
A1L3I H13 H13 H 0 1 N N N N N N 189.919 159.096 164.952 -1.612 -1.245 1.769  H13 A1L3I 20 
A1L3I H14 H14 H 0 1 N N N N N N 188.321 158.318 165.215 -2.679 -1.640 0.401  H14 A1L3I 21 
A1L3I OXT O3  O 0 1 N Y N N Y Y 189.956 156.563 160.589 1.326  -1.818 0.826  OXT A1L3I 22 
A1L3I HXT H6  H 0 1 N Y N N Y Y 190.549 156.009 160.095 1.940  -2.500 0.521  HXT A1L3I 23 
# 
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 
A1L3I C   O   DOUB N N 1  
A1L3I C   CA  SING N N 2  
A1L3I CN  N   SING N N 3  
A1L3I N   CA  SING N N 4  
A1L3I CA  CB  SING N N 5  
A1L3I CB  OG3 SING N N 6  
A1L3I CB  CG1 SING N N 7  
A1L3I CB  CG2 SING N N 8  
A1L3I CG1 H1  SING N N 9  
A1L3I CG1 H2  SING N N 10 
A1L3I CG1 H3  SING N N 11 
A1L3I OG3 H4  SING N N 12 
A1L3I CA  HA  SING N N 13 
A1L3I N   HN  SING N N 14 
A1L3I CN  H9  SING N N 15 
A1L3I CN  H10 SING N N 16 
A1L3I CN  H11 SING N N 17 
A1L3I CG2 H12 SING N N 18 
A1L3I CG2 H13 SING N N 19 
A1L3I CG2 H14 SING N N 20 
A1L3I C   OXT SING N N 21 
A1L3I OXT HXT SING N N 22 
# 
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 
A1L3I InChI            InChI                1.06  "InChI=1S/C6H13NO3/c1-6(2,10)4(7-3)5(8)9/h4,7,10H,1-3H3,(H,8,9)/t4-/m1/s1" 
A1L3I InChIKey         InChI                1.06  OMDFZKXSWRGNGX-SCSAIBSYSA-N                                                
A1L3I SMILES_CANONICAL CACTVS               3.385 "CN[C@H](C(O)=O)C(C)(C)O"                                                  
A1L3I SMILES           CACTVS               3.385 "CN[CH](C(O)=O)C(C)(C)O"                                                   
A1L3I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)([C@@H](C(=O)O)NC)O"                                                 
A1L3I SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(C(=O)O)NC)O"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1L3I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-methyl-2-(methylamino)-3-oxidanyl-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 
A1L3I "Create component" 2024-08-06 PDBJ 
A1L3I "Modify PCM"       2024-09-27 PDBE 
A1L3I "Initial release"  2025-06-18 RCSB 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_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 
1 A1L3I VAL Methylation   "Named protein modification" "Amino-acid backbone"                "Any position" ? ? ? ? 
2 A1L3I VAL Hydroxylation "Named protein modification" "Amino-acid side chain"              "Any position" ? ? ? ? 
3 A1L3I THR Methylation   "Named protein modification" "Amino-acid side chain and backbone" "Any position" ? ? ? ? 
# 
