data_A1D64
# 
_chem_comp.id                                    A1D64 
_chem_comp.name                                  "(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H12 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         "S-(4-aminophenyl)cysteine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-27 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        212.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D64 
_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        8YRF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D64 N1  N1  N 0 1 N N N N N N 10.244 25.367 5.091  -5.159 1.233  0.262  N1  A1D64 1  
A1D64 C4  C1  C 0 1 Y N N N N N 9.974  26.909 1.795  -2.578 -1.338 -0.242 C4  A1D64 2  
A1D64 C5  C2  C 0 1 Y N N N N N 10.520 26.313 2.927  -3.815 -0.740 -0.107 C5  A1D64 3  
A1D64 C6  C3  C 0 1 Y N N N N N 9.692  25.947 3.983  -3.904 0.626  0.126  C6  A1D64 4  
A1D64 C7  C4  C 0 1 Y N N N N N 8.313  26.187 3.891  -2.749 1.391  0.224  C7  A1D64 5  
A1D64 C8  C5  C 0 1 Y N N N N N 7.763  26.784 2.758  -1.512 0.793  0.089  C8  A1D64 6  
A1D64 C   C6  C 0 1 N N N N Y Y 7.234  25.189 -1.556 3.699  0.697  -0.049 C   A1D64 7  
A1D64 O   O1  O 0 1 N N N N Y Y 6.211  25.046 -0.842 4.248  0.871  1.013  O   A1D64 8  
A1D64 CA  C7  C 0 1 N N R N Y N 8.547  25.559 -0.922 2.744  -0.456 -0.224 CA  A1D64 9  
A1D64 N   N2  N 0 1 N N N Y Y N 9.615  24.779 -1.555 2.999  -1.464 0.813  N   A1D64 10 
A1D64 CB  C8  C 0 1 N N N N N N 8.799  27.063 -1.036 1.306  0.050  -0.100 CB  A1D64 11 
A1D64 SG  S1  S 0 1 N N N N N N 7.968  27.865 0.288  0.156  -1.338 -0.311 SG  A1D64 12 
A1D64 C3  C9  C 0 1 Y N N N N N 8.595  27.154 1.703  -1.422 -0.574 -0.139 C3  A1D64 13 
A1D64 H1  H1  H 0 1 N N N N N N 9.524  25.164 5.755  -5.966 0.699  0.193  H1  A1D64 14 
A1D64 H7  H2  H 0 1 N N N N N N 10.704 24.519 4.829  -5.221 2.186  0.429  H7  A1D64 15 
A1D64 H3  H3  H 0 1 N N N N N N 10.620 27.187 0.975  -2.509 -2.401 -0.423 H3  A1D64 16 
A1D64 H4  H4  H 0 1 N N N N N N 11.584 26.135 2.986  -4.714 -1.334 -0.184 H4  A1D64 17 
A1D64 H5  H5  H 0 1 N N N N N N 7.668  25.905 4.710  -2.819 2.453  0.405  H5  A1D64 18 
A1D64 H6  H6  H 0 1 N N N N N N 6.699  26.959 2.698  -0.614 1.388  0.165  H6  A1D64 19 
A1D64 HA  H8  H 0 1 N N N N Y N 8.502  25.300 0.146  2.889  -0.901 -1.208 HA  A1D64 20 
A1D64 H2  H9  H 0 1 N Y N Y Y N 10.493 25.018 -1.140 2.871  -1.076 1.735  H2  A1D64 21 
A1D64 H   H10 H 0 1 N N N Y Y N 9.438  23.804 -1.423 2.416  -2.276 0.679  H   A1D64 22 
A1D64 HB2 H12 H 0 1 N N N N N N 9.879  27.265 -0.974 1.161  0.496  0.884  HB2 A1D64 23 
A1D64 HB3 H13 H 0 1 N N N N N N 8.411  27.433 -1.997 1.116  0.799  -0.869 HB3 A1D64 24 
A1D64 OXT O2  O 0 1 N Y N N Y Y 7.240  25.030 -2.867 3.939  1.531  -1.073 OXT A1D64 25 
A1D64 HXT H7  H 0 1 N Y N N Y Y 6.367  24.797 -3.162 4.559  2.256  -0.913 HXT A1D64 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 
A1D64 C   CA  SING N N 1  
A1D64 C   O   DOUB N N 2  
A1D64 N   CA  SING N N 3  
A1D64 CB  CA  SING N N 4  
A1D64 CB  SG  SING N N 5  
A1D64 SG  C3  SING N N 6  
A1D64 C3  C4  DOUB Y N 7  
A1D64 C3  C8  SING Y N 8  
A1D64 C4  C5  SING Y N 9  
A1D64 C8  C7  DOUB Y N 10 
A1D64 C5  C6  DOUB Y N 11 
A1D64 C7  C6  SING Y N 12 
A1D64 C6  N1  SING N N 13 
A1D64 N1  H1  SING N N 14 
A1D64 N1  H7  SING N N 15 
A1D64 C4  H3  SING N N 16 
A1D64 C5  H4  SING N N 17 
A1D64 C7  H5  SING N N 18 
A1D64 C8  H6  SING N N 19 
A1D64 CA  HA  SING N N 20 
A1D64 N   H2  SING N N 21 
A1D64 N   H   SING N N 22 
A1D64 CB  HB2 SING N N 23 
A1D64 CB  HB3 SING N N 24 
A1D64 C   OXT SING N N 25 
A1D64 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 
A1D64 InChI            InChI                1.06  "InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1" 
A1D64 InChIKey         InChI                1.06  MKNUDZLYGPHPRY-QMMMGPOBSA-N                                                                     
A1D64 SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CSc1ccc(N)cc1)C(O)=O"                                                                  
A1D64 SMILES           CACTVS               3.385 "N[CH](CSc1ccc(N)cc1)C(O)=O"                                                                    
A1D64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)SC[C@@H](C(=O)O)N"                                                                  
A1D64 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1N)SCC(C(=O)O)N"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1D64 
_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~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D64 
_pdbx_chem_comp_synonyms.name         "S-(4-aminophenyl)cysteine" 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D64 "Create component"         2024-03-27 PDBC 
A1D64 "Modify leaving atom flag" 2024-03-28 PDBC 
A1D64 "Initial release"          2024-04-24 RCSB 
A1D64 "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D64 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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               ? 
_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      ? 
# 
