data_A1CGQ
# 
_chem_comp.id                                    A1CGQ 
_chem_comp.name                                  "[(3S,4R)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        183.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGQ 
_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        7IFI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CGQ C10 C1  C 0 1 Y N N N N N 30.158 9.533  57.679 2.961  -0.628 -0.894 C10 A1CGQ 1  
A1CGQ O01 O1  O 0 1 N N N N N N 25.947 5.481  58.608 -2.885 -2.255 0.455  O01 A1CGQ 2  
A1CGQ C02 C2  C 0 1 N N N N N N 27.030 4.878  59.151 -2.105 -1.482 -0.458 C02 A1CGQ 3  
A1CGQ C03 C3  C 0 1 N N S N N N 28.184 5.436  58.485 -1.511 -0.276 0.272  C03 A1CGQ 4  
A1CGQ C04 C4  C 0 1 N N N N N N 29.042 4.199  58.273 -2.621 0.724  0.645  C04 A1CGQ 5  
A1CGQ N05 N1  N 0 1 N N N N N N 30.389 4.628  58.587 -2.328 1.985  -0.070 N05 A1CGQ 6  
A1CGQ C06 C5  C 0 1 N N N N N N 30.247 5.487  59.712 -0.861 1.983  -0.308 C06 A1CGQ 7  
A1CGQ C07 C6  C 0 1 N N R N N N 29.018 6.354  59.429 -0.562 0.506  -0.665 C07 A1CGQ 8  
A1CGQ C08 C7  C 0 1 Y N N N N N 29.429 7.770  59.049 0.877  0.167  -0.371 C08 A1CGQ 9  
A1CGQ C09 C8  C 0 1 Y N N N N N 29.836 8.206  57.703 1.719  -0.391 -1.317 C09 A1CGQ 10 
A1CGQ S11 S1  S 0 1 Y N N N N N 30.065 10.257 59.208 3.116  -0.135 0.787  S11 A1CGQ 11 
A1CGQ C12 C9  C 0 1 Y N N N N N 29.520 8.816  59.918 1.435  0.382  0.821  C12 A1CGQ 12 
A1CGQ H1  H1  H 0 1 N N N N N N 30.441 10.064 56.782 3.750  -1.062 -1.490 H1  A1CGQ 13 
A1CGQ H2  H2  H 0 1 N N N N N N 25.158 5.144  59.017 -3.293 -3.038 0.060  H2  A1CGQ 14 
A1CGQ H3  H3  H 0 1 N N N N N N 26.984 3.792  58.985 -1.299 -2.097 -0.859 H3  A1CGQ 15 
A1CGQ H4  H4  H 0 1 N N N N N N 27.078 5.083  60.231 -2.738 -1.136 -1.275 H4  A1CGQ 16 
A1CGQ H5  H5  H 0 1 N N N N N N 27.941 5.941  57.538 -0.977 -0.601 1.166  H5  A1CGQ 17 
A1CGQ H6  H6  H 0 1 N N N N N N 28.726 3.388  58.946 -3.591 0.336  0.331  H6  A1CGQ 18 
A1CGQ H7  H7  H 0 1 N N N N N N 28.977 3.856  57.230 -2.619 0.897  1.721  H7  A1CGQ 19 
A1CGQ H8  H8  H 0 1 N N N N N N 30.964 3.842  58.815 -2.835 2.034  -0.941 H8  A1CGQ 20 
A1CGQ H10 H10 H 0 1 N N N N N N 30.095 4.896  60.627 -0.606 2.640  -1.140 H10 A1CGQ 21 
A1CGQ H11 H11 H 0 1 N N N N N N 31.141 6.117  59.827 -0.325 2.280  0.593  H11 A1CGQ 22 
A1CGQ H12 H12 H 0 1 N N N N N N 28.456 6.426  60.372 -0.800 0.305  -1.710 H12 A1CGQ 23 
A1CGQ H13 H13 H 0 1 N N N N N N 29.875 7.557  56.841 1.395  -0.616 -2.323 H13 A1CGQ 24 
A1CGQ H14 H14 H 0 1 N N N N N N 29.268 8.735  60.965 0.932  0.808  1.677  H14 A1CGQ 25 
# 
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 
A1CGQ C10 C09 DOUB Y N 1  
A1CGQ C10 S11 SING Y N 2  
A1CGQ C09 C08 SING Y N 3  
A1CGQ C04 C03 SING N N 4  
A1CGQ C04 N05 SING N N 5  
A1CGQ C03 C02 SING N N 6  
A1CGQ C03 C07 SING N N 7  
A1CGQ N05 C06 SING N N 8  
A1CGQ O01 C02 SING N N 9  
A1CGQ C08 C07 SING N N 10 
A1CGQ C08 C12 DOUB Y N 11 
A1CGQ S11 C12 SING Y N 12 
A1CGQ C07 C06 SING N N 13 
A1CGQ C10 H1  SING N N 14 
A1CGQ O01 H2  SING N N 15 
A1CGQ C02 H3  SING N N 16 
A1CGQ C02 H4  SING N N 17 
A1CGQ C03 H5  SING N N 18 
A1CGQ C04 H6  SING N N 19 
A1CGQ C04 H7  SING N N 20 
A1CGQ N05 H8  SING N N 21 
A1CGQ C06 H10 SING N N 22 
A1CGQ C06 H11 SING N N 23 
A1CGQ C07 H12 SING N N 24 
A1CGQ C09 H13 SING N N 25 
A1CGQ C12 H14 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 
A1CGQ SMILES           ACDLabs              14.52   OCC1CNCC1c1ccsc1                                                                    
A1CGQ InChI            InChI                1.06    "InChI=1S/C9H13NOS/c11-5-8-3-10-4-9(8)7-1-2-12-6-7/h1-2,6,8-11H,3-5H2/t8-,9-/m0/s1" 
A1CGQ InChIKey         InChI                1.06    SWXORFHOLPJLTG-IUCAKERBSA-N                                                         
A1CGQ SMILES_CANONICAL CACTVS               3.385   "OC[C@@H]1CNC[C@H]1c2cscc2"                                                         
A1CGQ SMILES           CACTVS               3.385   "OC[CH]1CNC[CH]1c2cscc2"                                                            
A1CGQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cscc1[C@@H]2CNC[C@H]2CO"                                                         
A1CGQ SMILES           "OpenEye OEToolkits" 3.1.0.0 c1cscc1C2CNCC2CO                                                                    
# 
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 
A1CGQ "SYSTEMATIC NAME" ACDLabs              14.52   "[(3S,4R)-4-(thiophen-3-yl)pyrrolidin-3-yl]methanol"     
A1CGQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{S},4~{R})-4-thiophen-3-ylpyrrolidin-3-yl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGQ "Create component" 2025-06-13 RCSB 
A1CGQ "Initial release"  2025-11-05 RCSB 
# 
