data_A1A41
# 
_chem_comp.id                                    A1A41 
_chem_comp.name                                  "3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N4 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        294.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A41 
_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        7HCC 
_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 
A1A41 N2  N1  N 0 1 Y N N N N N 24.914 -9.264  17.819 3.896  -0.865 -1.471 N2  A1A41 1  
A1A41 C3  C1  C 0 1 N N N N N N 22.151 -6.175  20.367 0.146  0.509  0.333  C3  A1A41 2  
A1A41 C6  C2  C 0 1 Y N N N N N 24.315 -9.720  22.012 -4.117 -0.088 -0.616 C6  A1A41 3  
A1A41 C9  C3  C 0 1 Y N N N N N 26.604 -8.127  21.592 -4.037 -2.453 0.827  C9  A1A41 4  
A1A41 C1  C4  C 0 1 Y N N N N N 24.575 -10.534 18.149 4.995  -0.699 -0.805 C1  A1A41 5  
A1A41 C10 C5  C 0 1 Y N N N N N 25.347 -7.516  21.642 -3.059 -1.498 1.026  C10 A1A41 6  
A1A41 C11 C6  C 0 1 Y N N N N N 24.210 -8.301  21.850 -3.096 -0.313 0.307  C11 A1A41 7  
A1A41 C2  C7  C 0 1 Y N N N N N 22.863 -8.659  18.733 2.918  0.120  0.316  C2  A1A41 8  
A1A41 C4  C8  C 0 1 N N N N N N 22.221 -6.639  21.843 -1.076 1.035  1.088  C4  A1A41 9  
A1A41 C5  C9  C 0 1 N N N N N N 22.156 -9.149  22.156 -2.800 1.673  -0.620 C5  A1A41 10 
A1A41 C7  C10 C 0 1 Y N N N N N 25.571 -10.357 21.965 -5.089 -1.056 -0.815 C7  A1A41 11 
A1A41 C8  C11 C 0 1 Y N N N N N 26.716 -9.529  21.751 -5.047 -2.233 -0.094 C8  A1A41 12 
A1A41 N1  N2  N 0 1 N N N N N N 25.376 -11.652 17.906 6.261  -1.077 -1.234 N1  A1A41 13 
A1A41 N3  N3  N 0 1 Y N N N N N 24.015 -8.323  18.132 2.750  -0.413 -0.853 N3  A1A41 14 
A1A41 N4  N4  N 0 1 N N N N N N 22.881 -8.029  21.948 -2.280 0.817  0.282  N4  A1A41 15 
A1A41 O1  O1  O 0 1 N N N N N N 20.914 -9.259  22.292 -2.342 2.764  -0.900 O1  A1A41 16 
A1A41 O2  O2  O 0 1 N N N N N N 23.007 -10.246 22.205 -3.904 1.134  -1.163 O2  A1A41 17 
A1A41 S1  S1  S 0 1 N N N N N N 21.589 -7.517  19.201 1.636  0.778  1.331  S1  A1A41 18 
A1A41 S2  S2  S 0 1 Y N N N N N 22.916 -10.477 18.944 4.628  0.082  0.730  S2  A1A41 19 
A1A41 H4  H1  H 0 1 N N N N N N 23.152 -5.840  20.058 0.024  -0.558 0.143  H4  A1A41 20 
A1A41 H3  H2  H 0 1 N N N N N N 21.445 -5.334  20.298 0.243  1.038  -0.615 H3  A1A41 21 
A1A41 H9  H3  H 0 1 N N N N N N 27.489 -7.529  21.432 -4.009 -3.376 1.386  H9  A1A41 22 
A1A41 H10 H4  H 0 1 N N N N N N 25.256 -6.447  21.521 -2.272 -1.671 1.745  H10 A1A41 23 
A1A41 H5  H5  H 0 1 N N N N N N 22.812 -5.914  22.422 -1.173 0.506  2.036  H5  A1A41 24 
A1A41 H6  H6  H 0 1 N N N N N N 21.202 -6.691  22.254 -0.954 2.102  1.278  H6  A1A41 25 
A1A41 H7  H7  H 0 1 N N N N N N 25.664 -11.426 22.086 -5.879 -0.889 -1.532 H7  A1A41 26 
A1A41 H8  H8  H 0 1 N N N N N N 27.694 -9.986  21.709 -5.809 -2.984 -0.245 H8  A1A41 27 
A1A41 H2  H9  H 0 1 N N N N N N 26.223 -11.365 17.458 6.374  -1.503 -2.098 H2  A1A41 28 
A1A41 H1  H10 H 0 1 N N N N N N 25.593 -12.101 18.773 7.033  -0.914 -0.669 H1  A1A41 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 
A1A41 N2  N3  SING Y N 1  
A1A41 N2  C1  DOUB Y N 2  
A1A41 N1  C1  SING N N 3  
A1A41 N3  C2  DOUB Y N 4  
A1A41 C1  S2  SING Y N 5  
A1A41 C2  S2  SING Y N 6  
A1A41 C2  S1  SING N N 7  
A1A41 S1  C3  SING N N 8  
A1A41 C3  C4  SING N N 9  
A1A41 C9  C10 DOUB Y N 10 
A1A41 C9  C8  SING Y N 11 
A1A41 C10 C11 SING Y N 12 
A1A41 C8  C7  DOUB Y N 13 
A1A41 C4  N4  SING N N 14 
A1A41 C11 N4  SING N N 15 
A1A41 C11 C6  DOUB Y N 16 
A1A41 N4  C5  SING N N 17 
A1A41 C7  C6  SING Y N 18 
A1A41 C6  O2  SING N N 19 
A1A41 C5  O2  SING N N 20 
A1A41 C5  O1  DOUB N N 21 
A1A41 C3  H4  SING N N 22 
A1A41 C3  H3  SING N N 23 
A1A41 C9  H9  SING N N 24 
A1A41 C10 H10 SING N N 25 
A1A41 C4  H5  SING N N 26 
A1A41 C4  H6  SING N N 27 
A1A41 C7  H7  SING N N 28 
A1A41 C8  H8  SING N N 29 
A1A41 N1  H2  SING N N 30 
A1A41 N1  H1  SING N N 31 
# 
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 
A1A41 SMILES           ACDLabs              14.52   "O=C1Oc2ccccc2N1CCSc1nnc(N)s1"                                                                         
A1A41 InChI            InChI                1.06    "InChI=1S/C11H10N4O2S2/c12-9-13-14-10(19-9)18-6-5-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6H2,(H2,12,13)" 
A1A41 InChIKey         InChI                1.06    GBKTZZQCVCFNNJ-UHFFFAOYSA-N                                                                            
A1A41 SMILES_CANONICAL CACTVS               3.385   "Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1"                                                                       
A1A41 SMILES           CACTVS               3.385   "Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1"                                                                       
A1A41 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N"                                                                   
A1A41 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)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 
A1A41 "SYSTEMATIC NAME" ACDLabs              14.52   "3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one" 
A1A41 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A41 "Create component" 2024-09-09 RCSB 
A1A41 "Initial release"  2025-06-11 RCSB 
# 
