data_A1BWS
# 
_chem_comp.id                                    A1BWS 
_chem_comp.name                                  "(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H18 N2 O5" 
_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                        246.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BWS 
_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        9NBN 
_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 
A1BWS C1  C1  C 0 1 N N N N N N 3.022  14.017 16.052 -3.857 0.326  0.731  C1  A1BWS 1  
A1BWS O1  O1  O 0 1 N N N N N N 2.453  13.859 14.974 -4.225 1.285  0.095  O1  A1BWS 2  
A1BWS O2  O2  O 0 1 N N N N N N 3.913  14.895 16.274 -4.646 -0.189 1.686  O2  A1BWS 3  
A1BWS C2  C2  C 0 1 N N N N N N 2.657  13.120 17.241 -2.514 -0.297 0.447  C2  A1BWS 4  
A1BWS C3  C3  C 0 1 N N S N N N 1.164  13.196 17.535 -1.822 0.475  -0.679 C3  A1BWS 5  
A1BWS O3  O3  O 0 1 N N N N N N 0.894  14.470 18.077 -2.570 0.328  -1.887 O3  A1BWS 6  
A1BWS C4  C4  C 0 1 N N N N N N 0.582  12.015 18.350 -0.431 -0.069 -0.879 C4  A1BWS 7  
A1BWS O4  O4  O 0 1 N N N N N N 0.075  11.064 17.767 -0.139 -0.618 -1.921 O4  A1BWS 8  
A1BWS N1  N1  N 0 1 N N N N N N 0.632  12.091 19.694 0.489  0.054  0.098  N1  A1BWS 9  
A1BWS C6  C5  C 0 1 N N S N N N 0.085  11.066 20.576 1.841  -0.475 -0.097 C6  A1BWS 10 
A1BWS C7  C6  C 0 1 N N N N N N 1.040  10.623 21.665 2.821  0.287  0.797  C7  A1BWS 11 
A1BWS C8  C7  C 0 1 N N N N N N 2.265  9.835  21.240 2.889  1.749  0.349  C8  A1BWS 12 
A1BWS C9  C8  C 0 1 N N N N N N 1.829  8.563  20.518 3.772  2.538  1.318  C9  A1BWS 13 
A1BWS C10 C9  C 0 1 N N N N N N 3.065  9.509  22.494 3.484  1.823  -1.058 C10 A1BWS 14 
A1BWS C11 C10 C 0 1 N N N N N N -1.068 11.722 21.329 1.865  -1.938 0.263  C11 A1BWS 15 
A1BWS O5  O5  O 0 1 N N N N N N -0.852 12.812 21.844 0.852  -2.485 0.646  O5  A1BWS 16 
A1BWS N2  N2  N 0 1 N N N N N N -2.233 11.040 21.383 3.011  -2.638 0.161  N2  A1BWS 17 
A1BWS H1  H1  H 0 1 N N N N N N 4.064  15.400 15.484 -5.498 0.244  1.832  H1  A1BWS 18 
A1BWS H2  H2  H 0 1 N N N N N N 2.926  12.080 17.005 -1.898 -0.259 1.345  H2  A1BWS 19 
A1BWS H3  H3  H 0 1 N N N N N N 3.217  13.451 18.128 -2.651 -1.335 0.144  H3  A1BWS 20 
A1BWS H4  H4  H 0 1 N N N N N N 0.665  13.151 16.556 -1.764 1.531  -0.413 H4  A1BWS 21 
A1BWS H5  H5  H 0 1 N N N N N N -0.033 14.543 18.270 -2.662 -0.587 -2.184 H5  A1BWS 22 
A1BWS H6  H6  H 0 1 N N N N N N 1.066  12.891 20.108 0.255  0.493  0.931  H6  A1BWS 23 
A1BWS H7  H7  H 0 1 N N N N N N -0.276 10.198 20.005 2.131  -0.353 -1.141 H7  A1BWS 24 
A1BWS H8  H8  H 0 1 N N N N N N 1.392  11.527 22.183 2.481  0.240  1.832  H8  A1BWS 25 
A1BWS H9  H9  H 0 1 N N N N N N 0.472  9.996  22.368 3.810  -0.164 0.719  H9  A1BWS 26 
A1BWS H10 H10 H 0 1 N N N N N N 2.879  10.447 20.563 1.886  2.174  0.343  H10 A1BWS 27 
A1BWS H11 H11 H 0 1 N N N N N N 2.718  7.992  20.210 4.775  2.112  1.325  H11 A1BWS 28 
A1BWS H12 H12 H 0 1 N N N N N N 1.216  7.950  21.194 3.821  3.579  0.999  H12 A1BWS 29 
A1BWS H13 H13 H 0 1 N N N N N N 1.239  8.830  19.629 3.348  2.485  2.321  H13 A1BWS 30 
A1BWS H14 H14 H 0 1 N N N N N N 3.365  10.443 22.992 4.488  1.398  -1.052 H14 A1BWS 31 
A1BWS H15 H15 H 0 1 N N N N N N 2.446  8.911  23.179 2.855  1.261  -1.749 H15 A1BWS 32 
A1BWS H16 H16 H 0 1 N N N N N N 3.963  8.937  22.218 3.533  2.865  -1.377 H16 A1BWS 33 
A1BWS H17 H17 H 0 1 N N N N N N -3.014 11.423 21.877 3.821  -2.201 -0.145 H17 A1BWS 34 
A1BWS H18 H18 H 0 1 N N N N N N -2.314 10.153 20.929 3.027  -3.580 0.393  H18 A1BWS 35 
# 
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 
A1BWS O1  C1  DOUB N N 1  
A1BWS C1  O2  SING N N 2  
A1BWS C1  C2  SING N N 3  
A1BWS C2  C3  SING N N 4  
A1BWS C3  O3  SING N N 5  
A1BWS C3  C4  SING N N 6  
A1BWS O4  C4  DOUB N N 7  
A1BWS C4  N1  SING N N 8  
A1BWS N1  C6  SING N N 9  
A1BWS C9  C8  SING N N 10 
A1BWS C6  C11 SING N N 11 
A1BWS C6  C7  SING N N 12 
A1BWS C8  C7  SING N N 13 
A1BWS C8  C10 SING N N 14 
A1BWS C11 N2  SING N N 15 
A1BWS C11 O5  DOUB N N 16 
A1BWS O2  H1  SING N N 17 
A1BWS C2  H2  SING N N 18 
A1BWS C2  H3  SING N N 19 
A1BWS C3  H4  SING N N 20 
A1BWS O3  H5  SING N N 21 
A1BWS N1  H6  SING N N 22 
A1BWS C6  H7  SING N N 23 
A1BWS C7  H8  SING N N 24 
A1BWS C7  H9  SING N N 25 
A1BWS C8  H10 SING N N 26 
A1BWS C9  H11 SING N N 27 
A1BWS C9  H12 SING N N 28 
A1BWS C9  H13 SING N N 29 
A1BWS C10 H14 SING N N 30 
A1BWS C10 H15 SING N N 31 
A1BWS C10 H16 SING N N 32 
A1BWS N2  H17 SING N N 33 
A1BWS N2  H18 SING N N 34 
# 
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 
A1BWS SMILES           ACDLabs              14.52   "O=C(O)CC(O)C(=O)NC(CC(C)C)C(N)=O"                                                                                              
A1BWS InChI            InChI                1.06    "InChI=1S/C10H18N2O5/c1-5(2)3-6(9(11)16)12-10(17)7(13)4-8(14)15/h5-7,13H,3-4H2,1-2H3,(H2,11,16)(H,12,17)(H,14,15)/t6-,7-/m0/s1" 
A1BWS InChIKey         InChI                1.06    LHEOILLGVMWLIK-BQBZGAKWSA-N                                                                                                     
A1BWS SMILES_CANONICAL CACTVS               3.385   "CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(N)=O"                                                                                     
A1BWS SMILES           CACTVS               3.385   "CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(N)=O"                                                                                        
A1BWS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)O"                                                                                     
A1BWS SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)CC(C(=O)N)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 
A1BWS "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-4-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-4-oxobutanoic acid"                               
A1BWS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-4-[[(2~{S})-1-azanyl-4-methyl-1-oxidanylidene-pentan-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 
A1BWS "Create component" 2025-02-14 RCSB 
A1BWS "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BWS 
_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      ? 
# 
