data_A1B9V
# 
_chem_comp.id                                    A1B9V 
_chem_comp.name                                  "3-[(1S,3S)-1-oxo-2,3-dihydro-1H-1lambda~4~-benzothiophen-3-yl]-L-alanine" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C11 H13 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               TRP 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-14 
_chem_comp.pdbx_modified_date                    2026-04-17 
_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                        239.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9V 
_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        9O6A 
_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 
A1B9V N   N1  N 0 1 N N N Y Y N 109.332 144.286 146.430 2.707  1.277  1.453  N   A1B9V 1  
A1B9V CA  C1  C 0 1 N N S N Y N 110.484 144.469 147.263 2.409  0.188  0.513  CA  A1B9V 2  
A1B9V C   C2  C 0 1 N N N N Y Y 110.866 143.153 147.985 3.472  0.141  -0.554 C   A1B9V 3  
A1B9V O   O1  O 0 1 N N N N Y Y 112.010 142.801 148.032 4.163  1.110  -0.762 O   A1B9V 4  
A1B9V CB  C3  C 0 1 N N N N N N 110.255 145.581 148.303 1.045  0.433  -0.135 CB  A1B9V 5  
A1B9V CG  C4  C 0 1 N N S N N N 111.011 145.331 149.652 -0.048 0.357  0.933  CG  A1B9V 6  
A1B9V CD1 C5  C 0 1 N N N N N N 110.369 145.076 150.797 -0.096 -1.071 1.511  CD1 A1B9V 7  
A1B9V CD2 C6  C 0 1 Y N N N N N 112.471 145.430 149.799 -1.376 0.720  0.313  CD2 A1B9V 8  
A1B9V CE2 C7  C 0 1 Y N N N N N 112.861 144.937 151.051 -2.185 -0.346 -0.027 CE2 A1B9V 9  
A1B9V CE3 C8  C 0 1 Y N N N N N 113.438 145.910 148.927 -1.852 2.010  0.057  CE3 A1B9V 10 
A1B9V CZ2 C9  C 0 1 Y N N N N N 114.185 144.908 151.458 -3.421 -0.150 -0.611 CZ2 A1B9V 11 
A1B9V CZ3 C10 C 0 1 Y N N N N N 114.776 145.888 149.332 -3.085 2.208  -0.522 CZ3 A1B9V 12 
A1B9V CH2 C11 C 0 1 Y N N N N N 115.150 145.392 150.581 -3.879 1.129  -0.862 CH2 A1B9V 13 
A1B9V O1  O2  O 0 1 N N N N N N 111.399 145.015 153.340 -0.738 -2.250 -0.794 O1  A1B9V 14 
A1B9V S   S1  S 0 1 N N S N N N 111.476 144.368 151.997 -1.351 -1.846 0.423  S   A1B9V 15 
A1B9V H1  H1  H 0 1 N N N N N N 109.107 145.149 145.977 2.730  2.167  0.980  H1  A1B9V 16 
A1B9V H2  H2  H 0 1 N N N N N N 109.527 143.588 145.741 2.045  1.289  2.215  H2  A1B9V 17 
A1B9V H4  H4  H 0 1 N N N N N N 111.338 144.766 146.637 2.391  -0.761 1.050  H4  A1B9V 18 
A1B9V H6  H6  H 0 1 N N N N N N 110.604 146.534 147.878 1.034  1.421  -0.596 H6  A1B9V 19 
A1B9V H7  H7  H 0 1 N N N N N N 109.177 145.646 148.513 0.863  -0.325 -0.896 H7  A1B9V 20 
A1B9V H8  H8  H 0 1 N N N N N N 111.087 144.256 149.431 0.181  1.061  1.733  H8  A1B9V 21 
A1B9V H9  H9  H 0 1 N N N N N N 109.957 146.014 151.196 0.869  -1.567 1.413  H9  A1B9V 22 
A1B9V H10 H10 H 0 1 N N N N N N 109.549 144.369 150.601 -0.428 -1.063 2.550  H10 A1B9V 23 
A1B9V H11 H11 H 0 1 N N N N N N 113.163 146.293 147.955 -1.243 2.863  0.317  H11 A1B9V 24 
A1B9V H12 H12 H 0 1 N N N N N N 114.460 144.521 152.428 -4.033 -1.001 -0.873 H12 A1B9V 25 
A1B9V H13 H13 H 0 1 N N N N N N 115.537 146.263 148.663 -3.433 3.213  -0.711 H13 A1B9V 26 
A1B9V H14 H14 H 0 1 N N N N N N 116.191 145.384 150.868 -4.845 1.284  -1.319 H14 A1B9V 27 
A1B9V OXT OXT O 0 1 N Y N N Y Y 109.871 142.465 148.538 3.650  -0.978 -1.274 OXT A1B9V 28 
A1B9V H3  H3  H 0 1 N N N N N N 110.218 141.685 148.954 4.344  -0.960 -1.948 H3  A1B9V 29 
# 
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 
A1B9V N   CA  SING N N 1  
A1B9V CA  C   SING N N 2  
A1B9V CA  CB  SING N N 3  
A1B9V C   O   DOUB N N 4  
A1B9V CB  CG  SING N N 5  
A1B9V CE3 CZ3 DOUB Y N 6  
A1B9V CE3 CD2 SING Y N 7  
A1B9V CZ3 CH2 SING Y N 8  
A1B9V CG  CD2 SING N N 9  
A1B9V CG  CD1 SING N N 10 
A1B9V CD2 CE2 DOUB Y N 11 
A1B9V CH2 CZ2 DOUB Y N 12 
A1B9V CD1 S   SING N N 13 
A1B9V CE2 CZ2 SING Y N 14 
A1B9V CE2 S   SING N N 15 
A1B9V S   O1  DOUB N N 16 
A1B9V N   H1  SING N N 17 
A1B9V N   H2  SING N N 18 
A1B9V CA  H4  SING N N 19 
A1B9V CB  H6  SING N N 20 
A1B9V CB  H7  SING N N 21 
A1B9V CG  H8  SING N N 22 
A1B9V CD1 H9  SING N N 23 
A1B9V CD1 H10 SING N N 24 
A1B9V CE3 H11 SING N N 25 
A1B9V CZ2 H12 SING N N 26 
A1B9V CZ3 H13 SING N N 27 
A1B9V CH2 H14 SING N N 28 
A1B9V C   OXT SING N N 29 
A1B9V OXT H3  SING N N 30 
# 
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 
A1B9V SMILES           ACDLabs              14.52   "O=C(O)C(N)CC1CS(=O)c2ccccc21"                                                                                   
A1B9V InChI            InChI                1.06    "InChI=1S/C11H13NO3S/c12-9(11(13)14)5-7-6-16(15)10-4-2-1-3-8(7)10/h1-4,7,9H,5-6,12H2,(H,13,14)/t7-,9+,16+/m1/s1" 
A1B9V InChIKey         InChI                1.06    DYLPYZQIFYBGGW-QICQVJHXSA-N                                                                                      
A1B9V SMILES_CANONICAL CACTVS               3.385   "N[C@@H](C[C@@H]1C[S@](=O)c2ccccc12)C(O)=O"                                                                      
A1B9V SMILES           CACTVS               3.385   "N[CH](C[CH]1C[S](=O)c2ccccc12)C(O)=O"                                                                           
A1B9V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CS2=O)C[C@@H](C(=O)O)N"                                                                            
A1B9V SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CS2=O)CC(C(=O)O)N"                                                                                 
# 
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 
A1B9V "SYSTEMATIC NAME" ACDLabs              14.52   "3-[(1S,3S)-1-oxo-2,3-dihydro-1H-1lambda~4~-benzothiophen-3-yl]-L-alanine"            
A1B9V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-3-(1-oxidanylidene-2,3-dihydro-1-benzothiophen-3-yl)propanoic 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 
A1B9V "Create component" 2025-04-14 RCSB 
A1B9V "Modify PCM"       2025-04-14 RCSB 
A1B9V "Initial release"  2026-04-22 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1B9V 
_pdbx_chem_comp_pcm.modified_residue_id                TRP 
_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      ? 
# 
