data_A1AY5
# 
_chem_comp.id                                    A1AY5 
_chem_comp.name                                  "(furan-2-yl)(thiomorpholin-4-yl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        197.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AY5 
_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        7HAT 
_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 
A1AY5 C8  C1  C 0 1 N N N N N N 5.849  29.769 24.344 -1.554 -1.577 -0.346 C8  A1AY5 1  
A1AY5 C5  C2  C 0 1 Y N N N N N 11.722 30.765 21.505 3.177  -1.455 0.031  C5  A1AY5 2  
A1AY5 C6  C3  C 0 1 N N N N N N 7.625  30.620 22.467 -1.745 1.351  0.624  C6  A1AY5 3  
A1AY5 N1  N1  N 0 1 N N N N N N 8.113  30.603 23.851 -0.558 0.515  0.442  N1  A1AY5 4  
A1AY5 C2  C4  C 0 1 Y N N N N N 10.539 30.798 23.360 1.824  0.272  -0.015 C2  A1AY5 5  
A1AY5 C4  C5  C 0 1 Y N N N N N 12.553 31.220 22.504 3.939  -0.372 -0.240 C4  A1AY5 6  
A1AY5 C1  C6  C 0 1 N N N N N N 9.399  30.632 24.273 0.602  1.079  0.053  C1  A1AY5 7  
A1AY5 C3  C7  C 0 1 Y N N N N N 11.777 31.232 23.682 3.082  0.739  -0.271 C3  A1AY5 8  
A1AY5 C7  C8  C 0 1 N N N N N N 6.382  31.470 22.331 -2.809 0.959  -0.408 C7  A1AY5 9  
A1AY5 C9  C9  C 0 1 N N N N N N 7.046  30.538 24.854 -0.617 -0.929 0.679  C9  A1AY5 10 
A1AY5 O1  O1  O 0 1 N N N N N N 9.661  30.538 25.474 0.635  2.259  -0.243 O1  A1AY5 11 
A1AY5 O2  O2  O 0 1 Y N N N N N 10.490 30.492 22.023 1.904  -1.063 0.166  O2  A1AY5 12 
A1AY5 S1  S1  S 0 1 N N N N N N 4.944  30.701 23.097 -3.194 -0.806 -0.211 S1  A1AY5 13 
A1AY5 H82 H1  H 0 1 N N N N N N 5.176  29.555 25.188 -1.159 -1.423 -1.350 H82 A1AY5 14 
A1AY5 H83 H2  H 0 1 N N N N N N 6.195  28.823 23.902 -1.632 -2.645 -0.144 H83 A1AY5 15 
A1AY5 H5  H3  H 0 1 N N N N N N 12.003 30.643 20.469 3.536  -2.470 0.119  H5  A1AY5 16 
A1AY5 H62 H4  H 0 1 N N N N N N 8.411  31.029 21.815 -2.142 1.205  1.629  H62 A1AY5 17 
A1AY5 H63 H5  H 0 1 N N N N N N 7.390  29.591 22.157 -1.476 2.398  0.488  H63 A1AY5 18 
A1AY5 H4  H6  H 0 1 N N N N N N 13.589 31.509 22.406 5.007  -0.363 -0.401 H4  A1AY5 19 
A1AY5 H3  H7  H 0 1 N N N N N N 12.112 31.534 24.663 3.362  1.764  -0.461 H3  A1AY5 20 
A1AY5 H72 H8  H 0 1 N N N N N N 6.563  32.442 22.813 -3.711 1.550  -0.245 H72 A1AY5 21 
A1AY5 H73 H9  H 0 1 N N N N N N 6.174  31.624 21.262 -2.428 1.141  -1.413 H73 A1AY5 22 
A1AY5 H93 H10 H 0 1 N N N N N N 7.433  30.040 25.755 -0.993 -1.117 1.685  H93 A1AY5 23 
A1AY5 H92 H11 H 0 1 N N N N N N 6.731  31.561 25.107 0.381  -1.355 0.579  H92 A1AY5 24 
# 
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 
A1AY5 O1 C1  DOUB N N 1  
A1AY5 C1 C2  SING N N 2  
A1AY5 C1 N1  SING N N 3  
A1AY5 C2 C3  DOUB Y N 4  
A1AY5 C2 O2  SING Y N 5  
A1AY5 C3 C4  SING Y N 6  
A1AY5 C4 C5  DOUB Y N 7  
A1AY5 C5 O2  SING Y N 8  
A1AY5 N1 C6  SING N N 9  
A1AY5 N1 C9  SING N N 10 
A1AY5 C6 C7  SING N N 11 
A1AY5 C7 S1  SING N N 12 
A1AY5 S1 C8  SING N N 13 
A1AY5 C8 C9  SING N N 14 
A1AY5 C8 H82 SING N N 15 
A1AY5 C8 H83 SING N N 16 
A1AY5 C5 H5  SING N N 17 
A1AY5 C6 H62 SING N N 18 
A1AY5 C6 H63 SING N N 19 
A1AY5 C4 H4  SING N N 20 
A1AY5 C3 H3  SING N N 21 
A1AY5 C7 H72 SING N N 22 
A1AY5 C7 H73 SING N N 23 
A1AY5 C9 H93 SING N N 24 
A1AY5 C9 H92 SING N N 25 
# 
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 
A1AY5 SMILES           ACDLabs              12.01 "O=C(c1ccco1)N1CCSCC1"                                                     
A1AY5 InChI            InChI                1.06  "InChI=1S/C9H11NO2S/c11-9(8-2-1-5-12-8)10-3-6-13-7-4-10/h1-2,5H,3-4,6-7H2" 
A1AY5 InChIKey         InChI                1.06  NLZGZUVTOHQCQF-UHFFFAOYSA-N                                                
A1AY5 SMILES_CANONICAL CACTVS               3.385 "O=C(N1CCSCC1)c2occc2"                                                     
A1AY5 SMILES           CACTVS               3.385 "O=C(N1CCSCC1)c2occc2"                                                     
A1AY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCSCC2"                                                   
A1AY5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(oc1)C(=O)N2CCSCC2"                                                   
# 
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 
A1AY5 "SYSTEMATIC NAME" ACDLabs              12.01 "(furan-2-yl)(thiomorpholin-4-yl)methanone" 
A1AY5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "furan-2-yl(thiomorpholin-4-yl)methanone"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AY5 "Create component" 2024-07-11 RCSB 
A1AY5 "Initial release"  2025-03-26 RCSB 
# 
