data_A1L7N
# 
_chem_comp.id                                    A1L7N 
_chem_comp.name                                  N-Methyl-L-norvaline 
_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               ? 
_chem_comp.pdbx_synonyms                         "(2~{S})-2-(methylamino)pentanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-07 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                     A1L7N 
_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        9KGS 
_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 
A1L7N CA  C1  C 0 1 N N S N Y N 11.899 19.134 27.311 -0.169 -0.126 0.305  CA  A1L7N 1  
A1L7N CM  C2  C 0 1 N N N N N N 12.759 21.408 28.134 -1.064 -2.372 0.447  CM  A1L7N 2  
A1L7N C   C3  C 0 1 N N N N Y Y 10.562 18.830 27.992 -1.385 0.693  -0.043 C   A1L7N 3  
A1L7N CB  C4  C 0 1 N N N N N N 13.043 18.553 28.140 1.090  0.600  -0.175 CB  A1L7N 4  
A1L7N CG  C5  C 0 1 N N N N N N 14.362 18.458 27.320 2.330  -0.169 0.287  CG  A1L7N 5  
A1L7N CD  C6  C 0 1 N N N N N N 14.714 17.011 26.924 3.588  0.557  -0.194 CD  A1L7N 6  
A1L7N N   N1  N 0 1 N N N Y Y N 11.969 20.591 27.194 -0.257 -1.438 -0.350 N   A1L7N 7  
A1L7N O   O1  O 0 1 N N N N Y Y 10.143 19.555 28.836 -1.979 0.484  -1.074 O   A1L7N 8  
A1L7N OXT O2  O 0 1 N Y N N Y Y 9.755  17.652 27.606 -1.808 1.654  0.793  OXT A1L7N 9  
A1L7N HA  H1  H 0 1 N N N N Y N 11.907 18.674 26.312 -0.119 -0.263 1.385  HA  A1L7N 10 
A1L7N HM1 H2  H 0 1 N N N N N N 12.670 22.470 27.862 -1.043 -3.358 -0.016 HM1 A1L7N 11 
A1L7N HM2 H3  H 0 1 N N N N N N 12.381 21.259 29.156 -0.655 -2.435 1.456  HM2 A1L7N 12 
A1L7N HM3 H4  H 0 1 N N N N N N 13.815 21.104 28.086 -2.092 -2.014 0.495  HM3 A1L7N 13 
A1L7N HB1 H5  H 0 1 N N N N N N 13.213 19.199 29.014 1.083  0.657  -1.264 HB1 A1L7N 14 
A1L7N HB2 H6  H 0 1 N N N N N N 12.761 17.545 28.478 1.110  1.606  0.242  HB2 A1L7N 15 
A1L7N HG1 H7  H 0 1 N N N N N N 15.184 18.866 27.927 2.337  -0.227 1.375  HG1 A1L7N 16 
A1L7N HG2 H8  H 0 1 N N N N N N 14.250 19.056 26.404 2.309  -1.176 -0.130 HG2 A1L7N 17 
A1L7N HD1 H9  H 0 1 N N N N N N 15.652 17.005 26.349 3.581  0.615  -1.282 HD1 A1L7N 18 
A1L7N HD2 H10 H 0 1 N N N N N N 14.837 16.402 27.832 3.608  1.564  0.223  HD2 A1L7N 19 
A1L7N HD3 H11 H 0 1 N N N N N N 13.904 16.592 26.309 4.471  0.009  0.135  HD3 A1L7N 20 
A1L7N H   H12 H 0 1 N N N Y Y N 12.332 20.783 26.282 -0.626 -1.350 -1.286 H   A1L7N 21 
A1L7N HXT H14 H 0 1 N Y N N Y Y 8.956  17.633 28.120 -2.592 2.153  0.527  HXT A1L7N 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 
A1L7N CD  CG  SING N N 1  
A1L7N N   CA  SING N N 2  
A1L7N N   CM  SING N N 3  
A1L7N CA  C   SING N N 4  
A1L7N CA  CB  SING N N 5  
A1L7N CG  CB  SING N N 6  
A1L7N C   O   DOUB N N 7  
A1L7N C   OXT SING N N 8  
A1L7N CA  HA  SING N N 9  
A1L7N CM  HM1 SING N N 10 
A1L7N CM  HM2 SING N N 11 
A1L7N CM  HM3 SING N N 12 
A1L7N CB  HB1 SING N N 13 
A1L7N CB  HB2 SING N N 14 
A1L7N CG  HG1 SING N N 15 
A1L7N CG  HG2 SING N N 16 
A1L7N CD  HD1 SING N N 17 
A1L7N CD  HD2 SING N N 18 
A1L7N CD  HD3 SING N N 19 
A1L7N N   H   SING N N 20 
A1L7N OXT HXT 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 
A1L7N InChI            InChI                1.06  "InChI=1S/C6H13NO2/c1-3-4-5(7-2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1" 
A1L7N InChIKey         InChI                1.06  HCPKYUNZBPVCHC-YFKPBYRVSA-N                                                
A1L7N SMILES_CANONICAL CACTVS               3.385 "CCC[C@H](NC)C(O)=O"                                                       
A1L7N SMILES           CACTVS               3.385 "CCC[CH](NC)C(O)=O"                                                        
A1L7N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H](C(=O)O)NC"                                                      
A1L7N SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(C(=O)O)NC"                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1L7N 
_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})-2-(methylamino)pentanoic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L7N 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and 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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L7N "Create component" 2025-02-07 PDBJ 
A1L7N "Initial release"  2025-08-20 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L7N 
_pdbx_chem_comp_synonyms.name         "(2~{S})-2-(methylamino)pentanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
