data_A1L7L
# 
_chem_comp.id                                    A1L7L 
_chem_comp.name                                  "(2~{S})-3-cyclobutyl-2-(methylamino)propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         " N-methyl-L-cyclobutylalanine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-06 
_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                        157.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L7L 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KGJ 
_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 
A1L7L CG  C1  C 0 1 N N N N N N 14.023 19.952 27.616 -1.714 -0.219 0.225  CG  A1L7L 1  
A1L7L CD1 C2  C 0 1 N N N N N N 15.266 19.346 28.273 -2.939 0.306  0.992  CD1 A1L7L 2  
A1L7L CE  C3  C 0 1 N N N N N N 15.197 18.187 27.281 -3.746 0.080  -0.298 CE  A1L7L 3  
A1L7L C   C4  C 0 1 N N N N Y N 10.189 19.820 28.288 1.994  0.702  0.009  C   A1L7L 4  
A1L7L O   O1  O 0 1 N N N N Y Y 9.631  20.464 29.134 2.747  0.453  0.921  O   A1L7L 5  
A1L7L CA  C5  C 0 1 N N S N Y N 11.510 20.216 27.625 0.749  -0.124 -0.186 CA  A1L7L 6  
A1L7L CB  C6  C 0 1 N N N N N N 12.729 19.682 28.447 -0.426 0.550  0.526  CB  A1L7L 7  
A1L7L C01 C7  C 0 1 N N N N N N 12.258 22.555 28.348 1.638  -2.339 -0.589 C01 A1L7L 8  
A1L7L CD2 C8  C 0 1 N N N N N N 14.185 18.975 26.462 -2.421 0.242  -1.061 CD2 A1L7L 9  
A1L7L N   N1  N 0 1 N N N Y Y N 11.518 21.671 27.410 0.957  -1.465 0.375  N   A1L7L 10 
A1L7L H1  H1  H 0 1 N N N N N N 14.143 21.007 27.328 -1.587 -1.299 0.291  H1  A1L7L 11 
A1L7L H2  H2  H 0 1 N N N N N N 15.125 19.052 29.323 -3.246 -0.337 1.817  H2  A1L7L 12 
A1L7L H3  H3  H 0 1 N N N N N N 16.172 19.964 28.184 -2.858 1.354  1.280  H3  A1L7L 13 
A1L7L H4  H4  H 0 1 N N N N N N 14.804 17.251 27.706 -4.175 -0.919 -0.375 H4  A1L7L 14 
A1L7L H5  H5  H 0 1 N N N N N N 16.143 17.984 26.757 -4.469 0.868  -0.504 H5  A1L7L 15 
A1L7L H7  H7  H 0 1 N N N N Y N 11.545 19.724 26.642 0.530  -0.205 -1.251 H7  A1L7L 16 
A1L7L H8  H8  H 0 1 N N N N N N 12.617 18.602 28.623 -0.525 1.577  0.172  H8  A1L7L 17 
A1L7L H9  H9  H 0 1 N N N N N N 12.788 20.207 29.412 -0.247 0.552  1.601  H9  A1L7L 18 
A1L7L H10 H10 H 0 1 N N N N N N 12.150 23.602 28.028 2.642  -1.959 -0.778 H10 A1L7L 19 
A1L7L H11 H11 H 0 1 N N N N N N 11.849 22.438 29.362 1.703  -3.348 -0.181 H11 A1L7L 20 
A1L7L H12 H12 H 0 1 N N N N N N 13.323 22.280 28.348 1.075  -2.360 -1.522 H12 A1L7L 21 
A1L7L H13 H13 H 0 1 N N N N N N 14.598 19.424 25.547 -2.198 1.273  -1.336 H13 A1L7L 22 
A1L7L H14 H14 H 0 1 N N N N N N 13.271 18.414 26.215 -2.309 -0.453 -1.894 H14 A1L7L 23 
A1L7L H15 H15 H 0 1 N Y N Y Y N 11.904 21.827 26.501 1.468  -1.418 1.245  H15 A1L7L 24 
A1L7L OXT OXT O 0 1 N Y N N Y Y ?      ?      ?      2.267  1.713  -0.830 OXT A1L7L 25 
A1L7L H6  H6  H 0 1 N Y N N Y Y ?      ?      ?      3.078  2.214  -0.664 H6  A1L7L 26 
# 
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 
A1L7L CD2 CE  SING N N 1  
A1L7L CD2 CG  SING N N 2  
A1L7L CE  CD1 SING N N 3  
A1L7L N   CA  SING N N 4  
A1L7L N   C01 SING N N 5  
A1L7L CG  CD1 SING N N 6  
A1L7L CG  CB  SING N N 7  
A1L7L CA  C   SING N N 8  
A1L7L CA  CB  SING N N 9  
A1L7L C   O   DOUB N N 10 
A1L7L CG  H1  SING N N 11 
A1L7L CD1 H2  SING N N 12 
A1L7L CD1 H3  SING N N 13 
A1L7L CE  H4  SING N N 14 
A1L7L CE  H5  SING N N 15 
A1L7L CA  H7  SING N N 16 
A1L7L CB  H8  SING N N 17 
A1L7L CB  H9  SING N N 18 
A1L7L C01 H10 SING N N 19 
A1L7L C01 H11 SING N N 20 
A1L7L C01 H12 SING N N 21 
A1L7L CD2 H13 SING N N 22 
A1L7L CD2 H14 SING N N 23 
A1L7L N   H15 SING N N 24 
A1L7L C   OXT SING N N 25 
A1L7L OXT H6  SING N N 26 
# 
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 
A1L7L InChI            InChI                1.06  "InChI=1S/C8H15NO2/c1-9-7(8(10)11)5-6-3-2-4-6/h6-7,9H,2-5H2,1H3,(H,10,11)/t7-/m0/s1" 
A1L7L InChIKey         InChI                1.06  FWFFEJNSBQYNAZ-ZETCQYMHSA-N                                                          
A1L7L SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](CC1CCC1)C(O)=O"                                                            
A1L7L SMILES           CACTVS               3.385 "CN[CH](CC1CCC1)C(O)=O"                                                              
A1L7L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](CC1CCC1)C(=O)O"                                                            
A1L7L SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(CC1CCC1)C(=O)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1L7L 
_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-cyclobutyl-2-(methylamino)propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L7L 
_pdbx_chem_comp_synonyms.name         " N-methyl-L-cyclobutylalanine" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L7L 
_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 
A1L7L "Create component" 2025-02-06 PDBJ 
A1L7L "Modify PCM"       2025-02-07 PDBJ 
A1L7L "Initial release"  2025-08-20 RCSB 
# 
