data_A1BWT
# 
_chem_comp.id                                    A1BWT 
_chem_comp.name                                  "(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H29 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-14 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        407.461 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWT 
_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        9NB7 
_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 
A1BWT N1  N1  N 0 1 N N N N N N 1.464  11.970 19.863 2.283   0.698  -0.325 N1  A1BWT 1  
A1BWT N3  N2  N 0 1 N N N N N N -4.969 14.372 21.289 -8.721  -0.277 0.043  N3  A1BWT 2  
A1BWT C4  C1  C 0 1 N N N N N N 1.053  12.186 18.607 3.441   0.313  -0.898 C4  A1BWT 3  
A1BWT C5  C2  C 0 1 N N S N N N 1.067  10.824 20.660 1.119   -0.191 -0.356 C5  A1BWT 4  
A1BWT C7  C3  C 0 1 N N N N N N 0.556  11.343 22.003 -0.141  0.626  -0.232 C7  A1BWT 5  
A1BWT C8  C4  C 0 1 N N N N N N -1.668 10.207 21.652 -2.568  0.811  -0.115 C8  A1BWT 6  
A1BWT C10 C5  C 0 1 N N N N N N -3.232 12.048 20.823 -5.062  0.712  -0.021 C10 A1BWT 7  
A1BWT C13 C6  C 0 1 N N N N N N 2.266  9.878  20.818 1.202   -1.181 0.808  C13 A1BWT 8  
A1BWT C15 C7  C 0 1 Y N N N N N 1.409  7.629  21.569 3.624   -1.719 1.140  C15 A1BWT 9  
A1BWT C17 C8  C 0 1 Y N N N N N 1.761  6.827  23.797 4.587   -3.731 0.270  C17 A1BWT 10 
A1BWT C20 C9  C 0 1 N N N N N N -6.045 15.067 21.659 -9.964  0.236  0.140  C20 A1BWT 11 
A1BWT C21 C10 C 0 1 N N N N N N -7.203 15.079 20.688 -11.161 -0.678 0.108  C21 A1BWT 12 
A1BWT C1  C11 C 0 1 N N N N N N 3.023  14.138 15.971 6.216   2.424  0.625  C1  A1BWT 13 
A1BWT C11 C12 C 0 1 N N N N N N -2.702 13.374 21.361 -6.278  -0.217 -0.053 C11 A1BWT 14 
A1BWT C12 C13 C 0 1 N N N N N N -3.766 14.189 22.092 -7.557  0.613  0.074  C12 A1BWT 15 
A1BWT C14 C14 C 0 1 Y N N N N N 2.084  8.808  21.864 2.396   -2.080 0.618  C14 A1BWT 16 
A1BWT C16 C15 C 0 1 Y N N N N N 1.246  6.647  22.534 4.720   -2.544 0.966  C16 A1BWT 17 
A1BWT C18 C16 C 0 1 Y N N N N N 2.438  7.984  24.104 3.359   -4.093 -0.252 C18 A1BWT 18 
A1BWT C19 C17 C 0 1 Y N N N N N 2.600  8.972  23.145 2.264   -3.267 -0.078 C19 A1BWT 19 
A1BWT C2  C18 C 0 1 N N N N N N 2.539  13.069 16.898 5.098   1.415  0.581  C2  A1BWT 20 
A1BWT C3  C19 C 0 1 N N R N N N 1.552  13.487 17.974 4.638   1.227  -0.866 C3  A1BWT 21 
A1BWT C9  C20 C 0 1 N N N N N N -3.065 10.811 21.698 -3.783  -0.118 -0.147 C9  A1BWT 22 
A1BWT N2  N3  N 0 1 N N N N N N -0.689 11.015 22.363 -1.343  0.016  -0.236 N2  A1BWT 23 
A1BWT O1  O1  O 0 1 N N N N N N 3.808  15.023 16.372 6.780   2.750  1.799  O1  A1BWT 24 
A1BWT O2  O2  O 0 1 N N N N N N 2.622  14.054 14.800 6.605   2.941  -0.396 O2  A1BWT 25 
A1BWT O3  O3  O 0 1 N N N N N N 0.508  14.303 17.468 5.698   0.651  -1.632 O3  A1BWT 26 
A1BWT O4  O4  O 0 1 N N N N N N 0.375  11.377 17.967 3.519   -0.770 -1.439 O4  A1BWT 27 
A1BWT O5  O5  O 0 1 N N N N N N 1.288  12.032 22.717 -0.073  1.832  -0.127 O5  A1BWT 28 
A1BWT O6  O6  O 0 1 N N N N N N -6.093 15.675 22.739 -10.118 1.434  0.252  O6  A1BWT 29 
A1BWT H1  H1  H 0 1 N N N N N N 2.082  12.639 20.277 2.221   1.562  0.111  H1  A1BWT 30 
A1BWT H2  H2  H 0 1 N N N N N N -4.989 13.941 20.387 -8.597  -1.235 -0.047 H2  A1BWT 31 
A1BWT H3  H3  H 0 1 N N N N N N 0.253  10.282 20.156 1.105   -0.739 -1.298 H3  A1BWT 32 
A1BWT H4  H4  H 0 1 N N N N N N -1.700 9.207  22.110 -2.627  1.515  -0.944 H4  A1BWT 33 
A1BWT H5  H5  H 0 1 N N N N N N -1.356 10.119 20.601 -2.554  1.358  0.827  H5  A1BWT 34 
A1BWT H6  H6  H 0 1 N N N N N N -4.309 12.176 20.637 -5.122  1.416  -0.850 H6  A1BWT 35 
A1BWT H7  H7  H 0 1 N N N N N N -2.716 11.850 19.872 -5.049  1.259  0.922  H7  A1BWT 36 
A1BWT H8  H8  H 0 1 N N N N N N 2.445  9.386  19.851 1.306   -0.633 1.744  H8  A1BWT 37 
A1BWT H9  H9  H 0 1 N N N N N N 3.145  10.480 21.092 0.295   -1.784 0.838  H9  A1BWT 38 
A1BWT H10 H10 H 0 1 N N N N N N 1.008  7.477  20.578 3.728   -0.790 1.681  H10 A1BWT 39 
A1BWT H11 H11 H 0 1 N N N N N N 1.634  6.060  24.547 5.443   -4.375 0.133  H11 A1BWT 40 
A1BWT H12 H12 H 0 1 N N N N N N -8.023 15.685 21.102 -11.102 -1.383 0.937  H12 A1BWT 41 
A1BWT H13 H13 H 0 1 N N N N N N -6.875 15.511 19.731 -12.072 -0.087 0.198  H13 A1BWT 42 
A1BWT H14 H14 H 0 1 N N N N N N -7.554 14.050 20.524 -11.175 -1.226 -0.834 H14 A1BWT 43 
A1BWT H15 H15 H 0 1 N N N N N N -1.879 13.165 22.060 -6.292  -0.765 -0.995 H15 A1BWT 44 
A1BWT H16 H16 H 0 1 N N N N N N -2.324 13.969 20.517 -6.219  -0.922 0.776  H16 A1BWT 45 
A1BWT H17 H17 H 0 1 N N N N N N -3.349 15.177 22.336 -7.616  1.318  -0.756 H17 A1BWT 46 
A1BWT H18 H18 H 0 1 N N N N N N -4.037 13.666 23.021 -7.543  1.160  1.016  H18 A1BWT 47 
A1BWT H19 H19 H 0 1 N N N N N N 0.714  5.739  22.294 5.679   -2.261 1.374  H19 A1BWT 48 
A1BWT H20 H20 H 0 1 N N N N N N 2.845  8.123  25.095 3.256   -5.019 -0.797 H20 A1BWT 49 
A1BWT H21 H21 H 0 1 N N N N N N 3.132  9.878  23.395 1.305   -3.550 -0.486 H21 A1BWT 50 
A1BWT H22 H22 H 0 1 N N N N N N 2.055  12.293 16.287 5.452   0.463  0.976  H22 A1BWT 51 
A1BWT H23 H23 H 0 1 N N N N N N 3.419  12.643 17.402 4.263   1.771  1.184  H23 A1BWT 52 
A1BWT H24 H24 H 0 1 N N N N N N 2.106  14.044 18.744 4.367   2.195  -1.290 H24 A1BWT 53 
A1BWT H25 H25 H 0 1 N N N N N N -3.288 11.090 22.738 -3.797  -0.666 -1.089 H25 A1BWT 54 
A1BWT H26 H26 H 0 1 N N N N N N -3.783 10.049 21.361 -3.724  -0.823 0.682  H26 A1BWT 55 
A1BWT H27 H27 H 0 1 N N N N N N -0.990 11.376 23.246 -1.397  -0.949 -0.319 H27 A1BWT 56 
A1BWT H28 H28 H 0 1 N N N N N N 4.034  15.597 15.650 7.494   3.402  1.778  H28 A1BWT 57 
A1BWT H29 H29 H 0 1 N N N N N N -0.261 13.770 17.306 5.990   -0.213 -1.312 H29 A1BWT 58 
# 
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 
A1BWT O2  C1  DOUB N N 1  
A1BWT C1  O1  SING N N 2  
A1BWT C1  C2  SING N N 3  
A1BWT C2  C3  SING N N 4  
A1BWT O3  C3  SING N N 5  
A1BWT O4  C4  DOUB N N 6  
A1BWT C3  C4  SING N N 7  
A1BWT C4  N1  SING N N 8  
A1BWT N1  C5  SING N N 9  
A1BWT C5  C13 SING N N 10 
A1BWT C5  C7  SING N N 11 
A1BWT C21 C20 SING N N 12 
A1BWT C13 C14 SING N N 13 
A1BWT C10 C11 SING N N 14 
A1BWT C10 C9  SING N N 15 
A1BWT N3  C20 SING N N 16 
A1BWT N3  C12 SING N N 17 
A1BWT C11 C12 SING N N 18 
A1BWT C15 C14 DOUB Y N 19 
A1BWT C15 C16 SING Y N 20 
A1BWT C8  C9  SING N N 21 
A1BWT C8  N2  SING N N 22 
A1BWT C20 O6  DOUB N N 23 
A1BWT C14 C19 SING Y N 24 
A1BWT C7  N2  SING N N 25 
A1BWT C7  O5  DOUB N N 26 
A1BWT C16 C17 DOUB Y N 27 
A1BWT C19 C18 DOUB Y N 28 
A1BWT C17 C18 SING Y N 29 
A1BWT N1  H1  SING N N 30 
A1BWT N3  H2  SING N N 31 
A1BWT C5  H3  SING N N 32 
A1BWT C8  H4  SING N N 33 
A1BWT C8  H5  SING N N 34 
A1BWT C10 H6  SING N N 35 
A1BWT C10 H7  SING N N 36 
A1BWT C13 H8  SING N N 37 
A1BWT C13 H9  SING N N 38 
A1BWT C15 H10 SING N N 39 
A1BWT C17 H11 SING N N 40 
A1BWT C21 H12 SING N N 41 
A1BWT C21 H13 SING N N 42 
A1BWT C21 H14 SING N N 43 
A1BWT C11 H15 SING N N 44 
A1BWT C11 H16 SING N N 45 
A1BWT C12 H17 SING N N 46 
A1BWT C12 H18 SING N N 47 
A1BWT C16 H19 SING N N 48 
A1BWT C18 H20 SING N N 49 
A1BWT C19 H21 SING N N 50 
A1BWT C2  H22 SING N N 51 
A1BWT C2  H23 SING N N 52 
A1BWT C3  H24 SING N N 53 
A1BWT C9  H25 SING N N 54 
A1BWT C9  H26 SING N N 55 
A1BWT N2  H27 SING N N 56 
A1BWT O1  H28 SING N N 57 
A1BWT O3  H29 SING N N 58 
# 
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 
A1BWT SMILES           ACDLabs              14.52   "O=C(O)CC(O)C(=O)NC(Cc1ccccc1)C(=O)NCCCCCNC(C)=O"                                                                                                                                                  
A1BWT InChI            InChI                1.06    "InChI=1S/C20H29N3O6/c1-14(24)21-10-6-3-7-11-22-19(28)16(12-15-8-4-2-5-9-15)23-20(29)17(25)13-18(26)27/h2,4-5,8-9,16-17,25H,3,6-7,10-13H2,1H3,(H,21,24)(H,22,28)(H,23,29)(H,26,27)/t16-,17+/m0/s1" 
A1BWT InChIKey         InChI                1.06    DEIZDXKQOQMCEV-DLBZAZTESA-N                                                                                                                                                                        
A1BWT SMILES_CANONICAL CACTVS               3.385   "CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](O)CC(O)=O"                                                                                                                                          
A1BWT SMILES           CACTVS               3.385   "CC(=O)NCCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(O)=O"                                                                                                                                            
A1BWT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)O"                                                                                                                                         
A1BWT SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)O"                                                                                                                                                  
# 
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 
A1BWT "SYSTEMATIC NAME" ACDLabs              14.52   "(3R)-4-({(2S)-1-[(5-acetamidopentyl)amino]-1-oxo-3-phenylpropan-2-yl}amino)-3-hydroxy-4-oxobutanoic acid"                            
A1BWT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{R})-4-[[(2~{S})-1-(5-acetamidopentylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-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 
A1BWT "Create component" 2025-02-14 RCSB 
A1BWT "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BWT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
