data_A1I5U
# 
_chem_comp.id                                    A1I5U 
_chem_comp.name                                  "6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        168.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5U 
_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        9QFL 
_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 
A1I5U C01  C1 C 0 1 Y N N N N N 32.336 1.775  5.762 2.650  0.361  0.003  C01  A1I5U 1  
A1I5U C04  C2 C 0 1 Y N N N N N 30.823 0.122  5.471 0.797  -0.928 0.003  C04  A1I5U 2  
A1I5U C05  C3 C 0 1 Y N N N N N 32.124 0.383  5.903 1.242  0.395  0.002  C05  A1I5U 3  
A1I5U C06  C4 C 0 1 N N N N N N 33.008 -0.757 6.384 0.242  1.467  -0.001 C06  A1I5U 4  
A1I5U C09  C5 C 0 1 N N N N N N 31.125 -2.337 5.934 -1.443 -0.162 0.000  C09  A1I5U 5  
A1I5U N02  N1 N 0 1 Y N N N N N 31.187 2.287  5.284 3.024  -0.889 -0.001 N02  A1I5U 6  
A1I5U N03  N2 N 0 1 Y N N N N N 30.268 1.269  5.110 1.890  -1.711 -0.004 N03  A1I5U 7  
A1I5U N08  N3 N 0 1 N N N N N N 32.467 -2.072 6.377 -1.065 1.127  -0.001 N08  A1I5U 8  
A1I5U N11  N4 N 0 1 N N N N N N 30.285 -1.258 5.469 -0.559 -1.174 0.003  N11  A1I5U 9  
A1I5U O07  O1 O 0 1 N N N N N N 34.122 -0.581 6.768 0.582  2.636  -0.001 O07  A1I5U 10 
A1I5U S10  S1 S 0 1 N N N N N N 30.549 -3.836 5.949 -3.115 -0.529 -0.000 S10  A1I5U 11 
A1I5U H011 H1 H 0 0 N N N N N N 33.240 2.319  5.992 3.305  1.220  0.002  H011 A1I5U 12 
A1I5U H031 H2 H 0 0 N N N N N N 29.335 1.381  4.767 1.893  -2.681 -0.005 H031 A1I5U 13 
A1I5U H081 H3 H 0 0 N N N N N N 33.035 -2.833 6.689 -1.741 1.824  -0.003 H081 A1I5U 14 
A1I5U H111 H4 H 0 0 N N N N N N 29.355 -1.440 5.151 -0.879 -2.089 -0.003 H111 A1I5U 15 
# 
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 
A1I5U N02 C01  DOUB Y N 1  
A1I5U N03 N02  SING Y N 2  
A1I5U C04 N03  SING Y N 3  
A1I5U C05 C04  DOUB Y N 4  
A1I5U C06 C05  SING N N 5  
A1I5U O07 C06  DOUB N N 6  
A1I5U N08 C06  SING N N 7  
A1I5U C09 N08  SING N N 8  
A1I5U S10 C09  DOUB N N 9  
A1I5U N11 C09  SING N N 10 
A1I5U C01 C05  SING Y N 11 
A1I5U C04 N11  SING N N 12 
A1I5U C01 H011 SING N N 13 
A1I5U N03 H031 SING N N 14 
A1I5U N08 H081 SING N N 15 
A1I5U N11 H111 SING N N 16 
# 
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 
A1I5U InChI            InChI                1.06  "InChI=1S/C5H4N4OS/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)" 
A1I5U InChIKey         InChI                1.06  SXRSXYWROQWSGJ-UHFFFAOYSA-N                                             
A1I5U SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=S)Nc2[nH]ncc12"                                                
A1I5U SMILES           CACTVS               3.385 "O=C1NC(=S)Nc2[nH]ncc12"                                                
A1I5U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c2c([nH]n1)NC(=S)NC2=O"                                              
A1I5U SMILES           "OpenEye OEToolkits" 2.0.7 "c1c2c([nH]n1)NC(=S)NC2=O"                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1I5U 
_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        "6-sulfanylidene-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-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 
A1I5U "Create component" 2025-03-11 PDBE 
A1I5U "Initial release"  2025-07-09 RCSB 
# 
