data_A1CI7
# 
_chem_comp.id                                    A1CI7 
_chem_comp.name                                  "6-(propylsulfanyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 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                     2025-07-23 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        210.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CI7 
_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        9PQ9 
_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 
A1CI7 C5  C1  C 0 1 N N N N N N 23.255 -20.245 49.028 0.281  -0.733 -0.003 C5  A1CI7 1  
A1CI7 C8  C2  C 0 1 Y N N N N N 22.353 -22.294 49.166 -1.253 0.997  -0.001 C8  A1CI7 2  
A1CI7 C9  C3  C 0 1 Y N N N N N 22.365 -22.313 50.556 -2.309 0.072  -0.000 C9  A1CI7 3  
A1CI7 C10 C4  C 0 1 Y N N N N N 21.801 -23.555 50.901 -3.509 0.812  0.002  C10 A1CI7 4  
A1CI7 C13 C5  C 0 1 N N N N N N 22.907 -21.167 51.240 -2.003 -1.312 -0.001 C13 A1CI7 5  
A1CI7 C3  C6  C 0 1 N N N N N N 25.355 -18.455 49.007 2.790  0.359  -0.002 C3  A1CI7 6  
A1CI7 C2  C7  C 0 1 N N N N N N 26.229 -17.551 48.174 4.307  0.155  0.002  C2  A1CI7 7  
A1CI7 C1  C8  C 0 1 N N N N N N 26.226 -17.912 46.704 5.004  1.517  -0.001 C1  A1CI7 8  
A1CI7 N11 N1  N 0 1 Y N N N N N 21.447 -24.234 49.813 -3.210 2.081  0.002  N11 A1CI7 9  
A1CI7 N12 N2  N 0 1 Y N N N N N 21.787 -23.440 48.755 -1.818 2.234  -0.000 N12 A1CI7 10 
A1CI7 N6  N3  N 0 1 N N N N N N 23.335 -20.162 50.392 -0.702 -1.680 -0.002 N6  A1CI7 11 
A1CI7 N7  N4  N 0 1 N N N N N N 22.777 -21.280 48.381 0.012  0.553  -0.003 N7  A1CI7 12 
A1CI7 O14 O1  O 0 1 N N N N N N 22.980 -21.030 52.460 -2.889 -2.149 0.000  O14 A1CI7 13 
A1CI7 S4  S1  S 0 1 N N N N N N 23.762 -18.786 48.199 1.965  -1.252 0.002  S4  A1CI7 14 
A1CI7 H10 H1  H 0 1 N N N N N N 21.673 -23.910 51.913 -4.507 0.398  0.003  H10 A1CI7 15 
A1CI7 H3A H2  H 0 1 N N N N N N 25.879 -19.409 49.166 2.497  0.920  0.886  H3A A1CI7 16 
A1CI7 H3B H3  H 0 1 N N N N N N 25.168 -17.973 49.978 2.501  0.913  -0.894 H3B A1CI7 17 
A1CI7 H2A H4  H 0 1 N N N N N N 27.261 -17.619 48.549 4.597  -0.399 0.895  H2A A1CI7 18 
A1CI7 H2B H5  H 0 1 N N N N N N 25.867 -16.518 48.282 4.601  -0.406 -0.885 H2B A1CI7 19 
A1CI7 H1A H6  H 0 1 N N N N N N 26.879 -17.219 46.154 4.715  2.071  -0.894 H1A A1CI7 20 
A1CI7 H1B H7  H 0 1 N N N N N N 26.595 -18.941 46.578 4.711  2.078  0.886  H1B A1CI7 21 
A1CI7 H1C H8  H 0 1 N N N N N N 25.201 -17.840 46.311 6.085  1.372  0.002  H1C A1CI7 22 
A1CI7 H12 H9  H 0 1 N N N N N N 21.634 -23.681 47.797 -1.339 3.077  -0.000 H12 A1CI7 23 
A1CI7 H6  H10 H 0 1 N N N N N N 23.722 -19.333 50.795 -0.466 -2.621 -0.002 H6  A1CI7 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 
A1CI7 C1  C2  SING N N 1  
A1CI7 C2  C3  SING N N 2  
A1CI7 C3  S4  SING N N 3  
A1CI7 S4  C5  SING N N 4  
A1CI7 C5  N6  SING N N 5  
A1CI7 C5  N7  DOUB N N 6  
A1CI7 N7  C8  SING N N 7  
A1CI7 C8  C9  DOUB Y N 8  
A1CI7 C9  C10 SING Y N 9  
A1CI7 C10 N11 DOUB Y N 10 
A1CI7 N11 N12 SING Y N 11 
A1CI7 C9  C13 SING N N 12 
A1CI7 C13 O14 DOUB N N 13 
A1CI7 C13 N6  SING N N 14 
A1CI7 N12 C8  SING Y N 15 
A1CI7 C10 H10 SING N N 16 
A1CI7 C3  H3A SING N N 17 
A1CI7 C3  H3B SING N N 18 
A1CI7 C2  H2A SING N N 19 
A1CI7 C2  H2B SING N N 20 
A1CI7 C1  H1A SING N N 21 
A1CI7 C1  H1B SING N N 22 
A1CI7 C1  H1C SING N N 23 
A1CI7 N12 H12 SING N N 24 
A1CI7 N6  H6  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 
A1CI7 SMILES           ACDLabs              14.52   "CCCSC1=Nc2[NH]ncc2C(=O)N1"                                                                 
A1CI7 InChI            InChI                1.06    "InChI=1S/C8H10N4OS/c1-2-3-14-8-10-6-5(4-9-12-6)7(13)11-8/h4H,2-3H2,1H3,(H2,9,10,11,12,13)" 
A1CI7 InChIKey         InChI                1.06    CNXWMVZWQIUZRK-UHFFFAOYSA-N                                                                 
A1CI7 SMILES_CANONICAL CACTVS               3.385   "CCCSC1=Nc2[nH]ncc2C(=O)N1"                                                                 
A1CI7 SMILES           CACTVS               3.385   "CCCSC1=Nc2[nH]ncc2C(=O)N1"                                                                 
A1CI7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCSC1=Nc2c(cn[nH]2)C(=O)N1"                                                               
A1CI7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCSC1=Nc2c(cn[nH]2)C(=O)N1"                                                               
# 
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 
A1CI7 "SYSTEMATIC NAME" ACDLabs              14.52   "6-(propylsulfanyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" 
A1CI7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-propylsulfanyl-1,5-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 
A1CI7 "Create component" 2025-07-23 RCSB 
A1CI7 "Initial release"  2025-11-26 RCSB 
# 
