data_A1IBL
# 
_chem_comp.id                                    A1IBL 
_chem_comp.name                                  2-azanyl-8-propyl-3,7-dihydropurine-6-thione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        209.271 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBL 
_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        9F8V 
_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 
A1IBL C4  C1  C 0 1 Y N N N N N -7.318  -16.523 12.484 -1.762 0.098  0.356  C4  A1IBL 1  
A1IBL C5  C2  C 0 1 Y N N N N N -9.305  -17.154 12.867 0.120  -0.952 0.171  C5  A1IBL 2  
A1IBL C6  C3  C 0 1 N N N N N N -11.642 -17.212 13.078 2.442  -1.378 -0.076 C6  A1IBL 3  
A1IBL C7  C4  C 0 1 N N N N N N -10.781 -15.620 11.655 1.736  0.830  -0.047 C7  A1IBL 4  
A1IBL C8  C5  C 0 1 Y N N N N N -9.428  -16.085 12.000 0.395  0.408  0.110  C8  A1IBL 5  
A1IBL N1  N1  N 0 1 Y N N N N N -8.011  -17.440 13.136 -1.202 -1.084 0.320  N1  A1IBL 6  
A1IBL N2  N2  N 0 1 N N N N N N -10.421 -17.731 13.384 1.172  -1.843 0.075  N2  A1IBL 7  
A1IBL C3  C6  C 0 1 N N N N N N -5.844  -16.499 12.516 -3.238 0.353  0.519  C3  A1IBL 8  
A1IBL N3  N3  N 0 1 N N N N N N -12.684 -17.813 13.554 3.473  -2.276 -0.170 N3  A1IBL 9  
A1IBL C1  C7  C 0 1 N N N N N N -5.103  -16.336 14.834 -5.508 -0.144 -0.398 C1  A1IBL 10 
A1IBL C2  C8  C 0 1 N N N N N N -5.296  -15.589 13.587 -4.010 -0.403 -0.564 C2  A1IBL 11 
A1IBL N4  N4  N 0 1 N N N N N N -11.805 -16.145 12.273 2.709  -0.092 -0.135 N4  A1IBL 12 
A1IBL S1  S1  S 0 1 N N N N N N -11.201 -14.418 10.579 2.115  2.497  -0.127 S1  A1IBL 13 
A1IBL N5  N5  N 0 1 Y N N N N N -8.129  -15.699 11.773 -0.817 1.053  0.230  N5  A1IBL 14 
A1IBL H8  H2  H 0 1 N N N N N N -10.346 -18.528 13.983 1.005  -2.798 0.115  H8  A1IBL 15 
A1IBL H6  H3  H 0 1 N N N N N N -5.477  -16.152 11.539 -3.560 0.009  1.502  H6  A1IBL 16 
A1IBL H7  H4  H 0 1 N N N N N N -5.480  -17.520 12.703 -3.434 1.421  0.426  H7  A1IBL 17 
A1IBL H10 H5  H 0 1 N N N N N N -13.600 -17.484 13.323 4.383  -1.960 -0.279 H10 A1IBL 18 
A1IBL H9  H6  H 0 1 N N N N N N -12.574 -18.606 14.153 3.291  -3.228 -0.129 H9  A1IBL 19 
A1IBL H1  H7  H 0 1 N N N N N N -4.703  -15.663 15.607 -6.058 -0.683 -1.170 H1  A1IBL 20 
A1IBL H2  H8  H 0 1 N N N N N N -6.067  -16.747 15.168 -5.830 -0.488 0.585  H2  A1IBL 21 
A1IBL H3  H9  H 0 1 N N N N N N -4.394  -17.159 14.662 -5.704 0.924  -0.491 H3  A1IBL 22 
A1IBL H4  H10 H 0 1 N N N N N N -6.004  -14.766 13.762 -3.688 -0.060 -1.547 H4  A1IBL 23 
A1IBL H5  H11 H 0 1 N N N N N N -4.331  -15.178 13.256 -3.813 -1.472 -0.471 H5  A1IBL 24 
A1IBL H11 H12 H 0 1 N N N N N N -7.833  -14.944 11.187 -0.963 2.012  0.224  H11 A1IBL 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 
A1IBL C1 C2  SING N N 1  
A1IBL C2 C3  SING N N 2  
A1IBL C3 C4  SING N N 3  
A1IBL C4 N1  DOUB Y N 4  
A1IBL N1 C5  SING Y N 5  
A1IBL C5 N2  SING N N 6  
A1IBL N2 C6  SING N N 7  
A1IBL C6 N3  SING N N 8  
A1IBL C6 N4  DOUB N N 9  
A1IBL N4 C7  SING N N 10 
A1IBL C7 S1  DOUB N N 11 
A1IBL C7 C8  SING N N 12 
A1IBL C8 N5  SING Y N 13 
A1IBL C4 N5  SING Y N 14 
A1IBL C5 C8  DOUB Y N 15 
A1IBL N2 H8  SING N N 16 
A1IBL C3 H6  SING N N 17 
A1IBL C3 H7  SING N N 18 
A1IBL N3 H10 SING N N 19 
A1IBL N3 H9  SING N N 20 
A1IBL C1 H1  SING N N 21 
A1IBL C1 H2  SING N N 22 
A1IBL C1 H3  SING N N 23 
A1IBL C2 H4  SING N N 24 
A1IBL C2 H5  SING N N 25 
A1IBL N5 H11 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 
A1IBL InChI            InChI                1.06  "InChI=1S/C8H11N5S/c1-2-3-4-10-5-6(11-4)12-8(9)13-7(5)14/h2-3H2,1H3,(H4,9,10,11,12,13,14)" 
A1IBL InChIKey         InChI                1.06  KOEKGQWQJZRMPH-UHFFFAOYSA-N                                                                
A1IBL SMILES_CANONICAL CACTVS               3.385 "CCCc1[nH]c2C(=S)N=C(N)Nc2n1"                                                              
A1IBL SMILES           CACTVS               3.385 "CCCc1[nH]c2C(=S)N=C(N)Nc2n1"                                                              
A1IBL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCc1[nH]c2c(n1)NC(=NC2=S)N"                                                              
A1IBL SMILES           "OpenEye OEToolkits" 2.0.7 "CCCc1[nH]c2c(n1)NC(=NC2=S)N"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IBL 
_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        2-azanyl-8-propyl-3,7-dihydropurine-6-thione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBL "Create component" 2024-05-14 PDBE 
A1IBL "Initial release"  2025-05-21 RCSB 
# 
