data_A1A5T
# 
_chem_comp.id                                    A1A5T 
_chem_comp.name                                  "(4S)-5-butoxy-N-methyl-L-leucine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H23 N O3" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-10 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        217.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5T 
_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        9DIN 
_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 
A1A5T O2   O1  O 0 1 N N N N N N -19.847 -14.457 -0.606 2.191  -0.042 0.066  O2   A1A5T 1  
A1A5T C    C1  C 0 1 N N N N Y Y -18.319 -13.146 2.398  -3.964 0.627  -0.149 C22  A1A5T 2  
A1A5T CA   C2  C 0 1 N N S N Y N -17.598 -14.529 2.554  -2.715 -0.149 0.183  C23  A1A5T 3  
A1A5T CD1  C3  C 0 1 N N N N N N -16.185 -13.924 -0.055 -0.189 -0.134 1.772  C26  A1A5T 4  
A1A5T CD2  C4  C 0 1 N N N N N N -18.668 -13.710 -0.190 1.013  0.701  -0.253 C27  A1A5T 5  
A1A5T CB   C5  C 0 1 N N N N N N -17.699 -15.462 1.308  -1.485 0.674  -0.206 C24  A1A5T 6  
A1A5T CG   C6  C 0 1 N N S N N N -17.514 -14.711 -0.041 -0.219 -0.058 0.244  C25  A1A5T 7  
A1A5T C28  C7  C 0 1 N N N N N N -19.974 -15.081 -1.883 3.405  0.582  -0.357 C28  A1A5T 8  
A1A5T C29  C8  C 0 1 N N N N N N -21.477 -15.322 -2.322 4.594  -0.296 0.034  C29  A1A5T 9  
A1A5T C30  C9  C 0 1 N N N N N N -22.289 -13.984 -2.310 5.893  0.373  -0.419 C30  A1A5T 10 
A1A5T C31  C10 C 0 1 N N N N N N -21.546 -12.788 -2.973 7.083  -0.507 -0.027 C31  A1A5T 11 
A1A5T C40  C11 C 0 1 N N N N N N -17.087 -15.941 4.679  -3.470 -2.449 0.155  C40  A1A5T 12 
A1A5T N    N1  N 0 1 N N N Y Y N -18.123 -15.360 3.720  -2.713 -1.415 -0.562 N8   A1A5T 13 
A1A5T O    O2  O 0 1 N N N N Y Y -19.136 -12.851 3.477  -4.769 0.172  -0.927 O3   A1A5T 14 
A1A5T HA   H3  H 0 0 N N N N Y N -16.531 -14.328 2.733  -2.690 -0.357 1.253  H231 A1A5T 15 
A1A5T HD11 H4  H 0 0 N N N N N N -15.343 -14.624 0.051  -0.192 0.875  2.186  H261 A1A5T 16 
A1A5T HD12 H5  H 0 0 N N N N N N -16.092 -13.379 -1.006 -1.067 -0.674 2.126  H262 A1A5T 17 
A1A5T HD13 H6  H 0 0 N N N N N N -16.174 -13.208 0.780  0.713  -0.655 2.093  H263 A1A5T 18 
A1A5T HD21 H7  H 0 1 N N N N N N -18.415 -12.956 -0.949 1.057  1.677  0.230  H2   A1A5T 19 
A1A5T HD22 H8  H 0 0 N N N N N N -18.859 -13.212 0.772  0.947  0.832  -1.333 H271 A1A5T 20 
A1A5T HB2  H9  H 0 0 N N N N N N -18.690 -15.939 1.309  -1.463 0.806  -1.287 H241 A1A5T 21 
A1A5T HB3  H10 H 0 0 N N N N N N -16.920 -16.235 1.387  -1.532 1.649  0.279  H242 A1A5T 22 
A1A5T HG   H11 H 0 0 N N N N N N -17.531 -15.431 -0.872 -0.216 -1.067 -0.169 H251 A1A5T 23 
A1A5T H281 H12 H 0 0 N N N N N N -19.461 -16.054 -1.848 3.389  0.711  -1.439 H281 A1A5T 24 
A1A5T H282 H13 H 0 0 N N N N N N -19.491 -14.439 -2.634 3.499  1.556  0.123  H282 A1A5T 25 
A1A5T H292 H14 H 0 0 N N N N N N -21.945 -16.033 -1.625 4.610  -0.425 1.117  H292 A1A5T 26 
A1A5T H291 H15 H 0 0 N N N N N N -21.491 -15.742 -3.339 4.500  -1.270 -0.446 H291 A1A5T 27 
A1A5T H301 H16 H 0 0 N N N N N N -22.506 -13.720 -1.264 5.878  0.501  -1.501 H301 A1A5T 28 
A1A5T H302 H17 H 0 0 N N N N N N -23.233 -14.147 -2.850 5.988  1.346  0.062  H302 A1A5T 29 
A1A5T H312 H18 H 0 0 N N N N N N -22.179 -11.890 -2.924 8.009  -0.030 -0.350 H312 A1A5T 30 
A1A5T H311 H19 H 0 0 N N N N N N -20.603 -12.601 -2.439 7.099  -0.635 1.055  H311 A1A5T 31 
A1A5T H313 H20 H 0 0 N N N N N N -21.330 -13.028 -4.025 6.989  -1.480 -0.507 H313 A1A5T 32 
A1A5T H401 H21 H 0 0 N N N N N N -17.597 -16.514 5.468  -3.452 -3.376 -0.418 H401 A1A5T 33 
A1A5T H403 H22 H 0 0 N N N N N N -16.407 -16.605 4.125  -3.019 -2.618 1.133  H403 A1A5T 34 
A1A5T H402 H23 H 0 0 N N N N N N -16.510 -15.123 5.135  -4.502 -2.121 0.283  H402 A1A5T 35 
A1A5T H    H24 H 0 1 N N N Y Y N -18.735 -14.777 4.254  -3.072 -1.286 -1.496 H3   A1A5T 36 
A1A5T OXT  O3  O 0 1 N N N N Y Y -19.108 -13.045 1.093  -4.181 1.824  0.419  O1   A1A5T 37 
A1A5T HXT  H1  H 0 1 N N N N Y Y -20.006 -12.799 1.283  -4.996 2.284  0.175  H1   A1A5T 38 
# 
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 
A1A5T C31 C30  SING N N 1  
A1A5T C29 C30  SING N N 2  
A1A5T C29 C28  SING N N 3  
A1A5T C28 O2   SING N N 4  
A1A5T O2  CD2  SING N N 5  
A1A5T CD2 CG   SING N N 6  
A1A5T CD1 CG   SING N N 7  
A1A5T CG  CB   SING N N 8  
A1A5T CB  CA   SING N N 9  
A1A5T C   CA   SING N N 10 
A1A5T C   O    DOUB N N 11 
A1A5T CA  N    SING N N 12 
A1A5T N   C40  SING N N 13 
A1A5T CA  HA   SING N N 14 
A1A5T CD1 HD11 SING N N 15 
A1A5T CD1 HD12 SING N N 16 
A1A5T CD1 HD13 SING N N 17 
A1A5T CD2 HD21 SING N N 18 
A1A5T CD2 HD22 SING N N 19 
A1A5T CB  HB2  SING N N 20 
A1A5T CB  HB3  SING N N 21 
A1A5T CG  HG   SING N N 22 
A1A5T C28 H281 SING N N 23 
A1A5T C28 H282 SING N N 24 
A1A5T C29 H292 SING N N 25 
A1A5T C29 H291 SING N N 26 
A1A5T C30 H301 SING N N 27 
A1A5T C30 H302 SING N N 28 
A1A5T C31 H312 SING N N 29 
A1A5T C31 H311 SING N N 30 
A1A5T C31 H313 SING N N 31 
A1A5T C40 H401 SING N N 32 
A1A5T C40 H403 SING N N 33 
A1A5T C40 H402 SING N N 34 
A1A5T N   H    SING N N 35 
A1A5T C   OXT  SING N N 36 
A1A5T OXT HXT  SING N N 37 
# 
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 
A1A5T SMILES           ACDLabs              14.52 "CNC(CC(C)COCCCC)C(=O)O"                                                                                
A1A5T InChI            InChI                1.06  "InChI=1S/C11H23NO3/c1-4-5-6-15-8-9(2)7-10(12-3)11(13)14/h9-10,12H,4-8H2,1-3H3,(H,13,14)/t9-,10-/m0/s1" 
A1A5T InChIKey         InChI                1.06  MGCKTHOZOXZKEC-UWVGGRQHSA-N                                                                             
A1A5T SMILES_CANONICAL CACTVS               3.385 "CCCCOC[C@@H](C)C[C@H](NC)C(O)=O"                                                                       
A1A5T SMILES           CACTVS               3.385 "CCCCOC[CH](C)C[CH](NC)C(O)=O"                                                                          
A1A5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCOC[C@@H](C)C[C@@H](C(=O)O)NC"                                                                      
A1A5T SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCOCC(C)CC(C(=O)O)NC"                                                                                
# 
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 
A1A5T "SYSTEMATIC NAME" ACDLabs              14.52 "(4S)-5-butoxy-N-methyl-L-leucine"                              
A1A5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{S})-5-butoxy-4-methyl-2-(methylamino)pentanoic 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 
A1A5T "Create component" 2024-09-10 RCSB 
A1A5T "Modify PCM"       2024-10-05 RCSB 
A1A5T "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A5T 
_pdbx_chem_comp_pcm.modified_residue_id                LEU 
_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      ? 
# 
