data_A1IIG
# 
_chem_comp.id                                    A1IIG 
_chem_comp.name                                  "(3~{S})-3-azanyl-3-thiophen-2-yl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-17 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        171.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIG 
_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        9G53 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IIG C01 C1  C 0 1 N N N N N N 60.131 -69.137 32.364 -1.315 0.360  0.564  C01 A1IIG 1  
A1IIG C02 C2  C 0 1 N N N N N N 60.884 -70.350 32.898 -2.775 0.258  0.206  C02 A1IIG 2  
A1IIG C05 C3  C 0 1 N N S N N N 60.834 -68.488 31.173 -0.465 -0.045 -0.641 C05 A1IIG 3  
A1IIG C06 C4  C 0 1 Y N N N N N 60.680 -69.341 29.910 0.993  0.173  -0.323 C06 A1IIG 4  
A1IIG C07 C5  C 0 1 Y N N N N N 61.435 -69.236 28.751 1.716  1.222  -0.716 C07 A1IIG 5  
A1IIG C08 C6  C 0 1 Y N N N N N 61.101 -70.103 27.723 3.037  1.207  -0.303 C08 A1IIG 6  
A1IIG C09 C7  C 0 1 Y N N N N N 60.048 -70.965 28.002 3.386  0.146  0.425  C09 A1IIG 7  
A1IIG N11 N1  N 0 1 N N N N N N 60.219 -67.192 30.913 -0.692 -1.464 -0.947 N11 A1IIG 8  
A1IIG O03 O1  O 0 1 N N N N N N 60.288 -71.192 33.618 -3.713 0.567  1.115  O03 A1IIG 9  
A1IIG O04 O2  O 0 1 N N N N N N 62.101 -70.513 32.621 -3.102 -0.101 -0.901 O04 A1IIG 10 
A1IIG S10 S1  S 0 1 Y N N N N N 59.530 -70.599 29.610 1.996  -0.913 0.629  S10 A1IIG 11 
A1IIG H1  H1  H 0 1 N N N N N N 60.044 -68.393 33.170 -1.081 1.386  0.846  H1  A1IIG 12 
A1IIG H2  H2  H 0 1 N N N N N N 59.126 -69.456 32.049 -1.100 -0.305 1.401  H2  A1IIG 13 
A1IIG H3  H3  H 0 1 N N N N N N 61.903 -68.366 31.402 -0.743 0.561  -1.503 H3  A1IIG 14 
A1IIG H4  H4  H 0 1 N N N N N N 62.237 -68.519 28.655 1.303  2.023  -1.312 H4  A1IIG 15 
A1IIG H5  H5  H 0 1 N N N N N N 61.620 -70.108 26.776 3.734  1.993  -0.556 H5  A1IIG 16 
A1IIG H6  H6  H 0 1 N N N N N N 59.635 -71.715 27.344 4.371  -0.035 0.832  H6  A1IIG 17 
A1IIG H7  H7  H 0 1 N N N N N N 60.305 -66.613 31.724 -0.441 -2.047 -0.163 H7  A1IIG 18 
A1IIG H8  H8  H 0 1 N N N N N N 60.678 -66.754 30.140 -1.648 -1.625 -1.225 H8  A1IIG 19 
A1IIG H10 H10 H 0 1 N N N N N N 60.893 -71.882 33.866 -4.636 0.486  0.838  H10 A1IIG 20 
# 
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 
A1IIG C08 C09 DOUB Y N 1  
A1IIG C08 C07 SING Y N 2  
A1IIG C09 S10 SING Y N 3  
A1IIG C07 C06 DOUB Y N 4  
A1IIG S10 C06 SING Y N 5  
A1IIG C06 C05 SING N N 6  
A1IIG N11 C05 SING N N 7  
A1IIG C05 C01 SING N N 8  
A1IIG C01 C02 SING N N 9  
A1IIG O04 C02 DOUB N N 10 
A1IIG C02 O03 SING N N 11 
A1IIG C01 H1  SING N N 12 
A1IIG C01 H2  SING N N 13 
A1IIG C05 H3  SING N N 14 
A1IIG C07 H4  SING N N 15 
A1IIG C08 H5  SING N N 16 
A1IIG C09 H6  SING N N 17 
A1IIG N11 H7  SING N N 18 
A1IIG N11 H8  SING N N 19 
A1IIG O03 H10 SING N N 20 
# 
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 
A1IIG InChI            InChI                1.06  "InChI=1S/C7H9NO2S/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1" 
A1IIG InChIKey         InChI                1.06  GYAYLYLPTPXESE-YFKPBYRVSA-N                                                     
A1IIG SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CC(O)=O)c1sccc1"                                                       
A1IIG SMILES           CACTVS               3.385 "N[CH](CC(O)=O)c1sccc1"                                                         
A1IIG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)[C@H](CC(=O)O)N"                                                      
A1IIG SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(CC(=O)O)N"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IIG 
_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        "(3~{S})-3-azanyl-3-thiophen-2-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 
A1IIG "Create component" 2024-07-17 PDBE 
A1IIG "Initial release"  2025-07-30 RCSB 
# 
