data_A1CRT
# 
_chem_comp.id                                    A1CRT 
_chem_comp.name                                  "(4S)-4-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-4-hydroxybutanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C7 H13 N O5 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-27 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        223.247 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     A1CRT 
_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        9PHD 
_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 
A1CRT C1  C1  C 0 1 N N N N N N 11.838 -33.892 34.833 -3.896 0.140  -0.276 C1  A1CRT 1  
A1CRT C2  C2  C 0 1 N N N N N N 12.183 -32.788 33.860 -2.662 0.221  0.585  C2  A1CRT 2  
A1CRT C3  C3  C 0 1 N N N N N N 12.268 -31.329 34.283 -1.445 0.515  -0.294 C3  A1CRT 3  
A1CRT C4  C4  C 0 1 N N S N N N 13.425 -31.098 35.238 -0.192 0.598  0.581  C4  A1CRT 4  
A1CRT C   C5  C 0 1 N N N N Y Y 15.080 -31.849 38.084 3.414  0.575  -0.233 C   A1CRT 5  
A1CRT O1  O1  O 0 1 N N N N N N 12.314 -33.796 35.988 -5.090 -0.111 0.283  O1  A1CRT 6  
A1CRT O2  O2  O 0 1 N N N N N N 11.123 -34.821 34.430 -3.811 0.305  -1.470 O2  A1CRT 7  
A1CRT O3  O3  O 0 1 N N N N N N 14.455 -31.855 34.960 -0.301 1.717  1.464  O3  A1CRT 8  
A1CRT N   N1  N 0 1 N N N Y Y N 13.281 -31.017 36.656 0.992  0.761  -0.273 N   A1CRT 9  
A1CRT CA  C6  C 0 1 N N R N Y N 14.589 -30.710 37.212 2.118  -0.038 0.230  CA  A1CRT 10 
A1CRT O   O4  O 0 1 N N N N Y Y 16.052 -31.701 38.826 3.402  1.574  -0.912 O   A1CRT 11 
A1CRT CB  C7  C 0 1 N N N N N N 14.515 -29.430 38.024 2.009  -1.467 -0.306 CB  A1CRT 12 
A1CRT SG  S1  S 0 1 N N N N N N 13.393 -29.616 39.407 0.448  -2.204 0.252  SG  A1CRT 13 
A1CRT H1  H1  H 0 1 N N N N N N 11.425 -32.833 33.064 -2.783 1.019  1.318  H1  A1CRT 14 
A1CRT H2  H2  H 0 1 N N N N N N 13.168 -33.044 33.443 -2.517 -0.727 1.102  H2  A1CRT 15 
A1CRT H3  H3  H 0 1 N N N N N N 12.411 -30.704 33.389 -1.324 -0.283 -1.026 H3  A1CRT 16 
A1CRT H4  H4  H 0 1 N N N N N N 11.330 -31.045 34.782 -1.590 1.464  -0.811 H4  A1CRT 17 
A1CRT H5  H5  H 0 1 N N N N N N 13.753 -30.084 34.965 -0.096 -0.317 1.165  H5  A1CRT 18 
A1CRT H7  H7  H 0 1 N N N N N N 12.042 -34.544 36.506 -5.852 -0.154 -0.310 H7  A1CRT 19 
A1CRT H8  H8  H 0 1 N N N N N N 15.154 -31.679 35.579 -0.390 2.567  1.011  H8  A1CRT 20 
A1CRT H   H9  H 0 1 N N N Y Y N 12.631 -30.294 36.892 0.781  0.526  -1.231 H9  A1CRT 21 
A1CRT HA  H11 H 0 1 N N N N Y N 15.308 -30.562 36.392 2.092  -0.055 1.320  H11 A1CRT 22 
A1CRT HB2 H12 H 0 1 N N N N N N 15.518 -29.186 38.404 2.034  -1.449 -1.395 H12 A1CRT 23 
A1CRT HB3 H13 H 0 1 N N N N N N 14.159 -28.614 37.378 2.844  -2.059 0.068  H13 A1CRT 24 
A1CRT HG  H14 H 0 1 N N N N N N 13.461 -28.446 39.969 0.488  -3.437 -0.284 H14 A1CRT 25 
A1CRT OXT OXT O 0 1 N Y N N Y Y 14.383 -32.986 37.994 4.583  0.011  0.109  OXT A1CRT 26 
A1CRT HXT H6  H 0 1 N N N N Y Y 14.756 -33.634 38.581 5.388  0.440  -0.211 H6  A1CRT 27 
# 
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 
A1CRT C2  C3  SING N N 1  
A1CRT C2  C1  SING N N 2  
A1CRT C3  C4  SING N N 3  
A1CRT O2  C1  DOUB N N 4  
A1CRT C1  O1  SING N N 5  
A1CRT O3  C4  SING N N 6  
A1CRT C4  N   SING N N 7  
A1CRT N   CA  SING N N 8  
A1CRT CA  CB  SING N N 9  
A1CRT CA  C   SING N N 10 
A1CRT CB  SG  SING N N 11 
A1CRT C   O   DOUB N N 12 
A1CRT C2  H1  SING N N 13 
A1CRT C2  H2  SING N N 14 
A1CRT C3  H3  SING N N 15 
A1CRT C3  H4  SING N N 16 
A1CRT C4  H5  SING N N 17 
A1CRT O1  H7  SING N N 18 
A1CRT O3  H8  SING N N 19 
A1CRT N   H   SING N N 20 
A1CRT CA  HA  SING N N 21 
A1CRT CB  HB2 SING N N 22 
A1CRT CB  HB3 SING N N 23 
A1CRT SG  HG  SING N N 24 
A1CRT C   OXT SING N N 25 
A1CRT OXT HXT 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 
A1CRT SMILES           ACDLabs              14.52   "OC(=O)C(NC(O)CCC(=O)O)CS"                                                                                
A1CRT InChI            InChI                1.06    "InChI=1S/C7H13NO5S/c9-5(1-2-6(10)11)8-4(3-14)7(12)13/h4-5,8-9,14H,1-3H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1" 
A1CRT InChIKey         InChI                1.06    GAKVQEZYVVQDTG-WHFBIAKZSA-N                                                                               
A1CRT SMILES_CANONICAL CACTVS               3.385   "O[C@@H](CCC(O)=O)N[C@@H](CS)C(O)=O"                                                                      
A1CRT SMILES           CACTVS               3.385   "O[CH](CCC(O)=O)N[CH](CS)C(O)=O"                                                                          
A1CRT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(CC(=O)O)[C@@H](N[C@@H](CS)C(=O)O)O"                                                                    
A1CRT SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(CC(=O)O)C(NC(CS)C(=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 
A1CRT "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-4-{[(1R)-1-carboxy-2-sulfanylethyl]amino}-4-hydroxybutanoic acid"                                
A1CRT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{S})-4-oxidanyl-4-[[(2~{R})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]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 
A1CRT "Create component"   2025-08-27 RCSB 
A1CRT "Other modification" 2025-09-24 RCSB 
A1CRT "Initial release"    2025-12-24 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CRT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               Succinylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               N-terminal 
_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      ? 
# 
