data_A1IBJ
# 
_chem_comp.id                                    A1IBJ 
_chem_comp.name                                  "~{N}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 Cl N7 O" 
_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                        291.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBJ 
_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        9F8Z 
_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 
A1IBJ C10  C1  C  0 1 Y N N N N N -38.051 12.323 28.402 2.169  1.720  0.589  C10  A1IBJ 1  
A1IBJ N12  N1  N  0 1 Y N N N N N -38.346 13.582 28.044 3.461  1.494  0.426  N12  A1IBJ 2  
A1IBJ C13  C2  C  0 1 Y N N N N N -37.713 14.623 28.669 3.899  0.289  0.066  C13  A1IBJ 3  
A1IBJ C17  C3  C  0 1 Y N N N N N -36.777 14.361 29.655 2.963  -0.743 -0.139 C17  A1IBJ 4  
A1IBJ C01  C4  C  0 1 N N N N N N -34.288 6.630  32.219 -5.547 -1.301 0.711  C01  A1IBJ 5  
A1IBJ O02  O1  O  0 1 N N N N N N -33.937 7.793  32.939 -4.710 -0.262 0.200  O02  A1IBJ 6  
A1IBJ C03  C5  C  0 1 Y N N N N N -34.351 9.040  32.425 -3.382 -0.530 0.107  C03  A1IBJ 7  
A1IBJ N04  N2  N  0 1 Y N N N N N -35.626 9.233  32.032 -2.927 -1.714 0.479  N04  A1IBJ 8  
A1IBJ C05  C6  C  0 1 Y N N N N N -36.080 10.393 31.564 -1.645 -2.019 0.406  C05  A1IBJ 9  
A1IBJ C06  C7  C  0 1 Y N N N N N -35.174 11.462 31.491 -0.723 -1.098 -0.068 C06  A1IBJ 10 
A1IBJ N07  N3  N  0 1 N N N N N N -35.521 12.783 31.029 0.636  -1.429 -0.142 N07  A1IBJ 11 
A1IBJ C08  C8  C  0 1 Y N N N N N -36.517 13.013 30.003 1.596  -0.454 0.046  C08  A1IBJ 12 
A1IBJ N09  N4  N  0 1 Y N N N N N -37.166 12.029 29.370 1.252  0.777  0.405  N09  A1IBJ 13 
A1IBJ N11  N5  N  0 1 N N N N N N -38.691 11.217 27.733 1.757  2.985  0.969  N11  A1IBJ 14 
A1IBJ N14  N6  N  0 1 Y N N N N N -37.778 15.972 28.547 5.129  -0.249 -0.175 N14  A1IBJ 15 
A1IBJ N15  N7  N  0 1 Y N N N N N -36.890 16.535 29.431 4.958  -1.594 -0.525 N15  A1IBJ 16 
A1IBJ C16  C9  C  0 1 Y N N N N N -36.262 15.596 30.121 3.691  -1.895 -0.507 C16  A1IBJ 17 
A1IBJ C18  C10 C  0 1 Y N N N N N -33.856 11.318 31.898 -1.165 0.161  -0.469 C18  A1IBJ 18 
A1IBJ C19  C11 C  0 1 Y N N N N N -33.417 10.084 32.371 -2.518 0.442  -0.384 C19  A1IBJ 19 
A1IBJ CL1  CL1 CL 0 0 N N N N N N -31.701 9.926  32.909 -3.127 1.991  -0.877 CL1  A1IBJ 20 
A1IBJ H013 H1  H  0 0 N N N N N N -33.898 5.744  32.740 -5.229 -1.560 1.721  H013 A1IBJ 21 
A1IBJ H011 H2  H  0 0 N N N N N N -35.383 6.560  32.147 -6.581 -0.957 0.733  H011 A1IBJ 22 
A1IBJ H012 H3  H  0 0 N N N N N N -33.856 6.680  31.208 -5.470 -2.179 0.070  H012 A1IBJ 23 
A1IBJ H051 H4  H  0 0 N N N N N N -37.108 10.507 31.252 -1.310 -2.997 0.720  H051 A1IBJ 24 
A1IBJ H071 H5  H  0 0 N N N N N N -35.056 13.571 31.433 0.903  -2.344 -0.325 H071 A1IBJ 25 
A1IBJ H112 H6  H  0 0 N N N N N N -38.357 10.356 28.116 0.813  3.170  1.097  H112 A1IBJ 26 
A1IBJ H111 H7  H  0 0 N N N N N N -39.681 11.277 27.862 2.411  3.687  1.107  H111 A1IBJ 27 
A1IBJ H141 H8  H  0 0 N N N N N N -38.373 16.473 27.919 5.976  0.220  -0.115 H141 A1IBJ 28 
A1IBJ H161 H9  H  0 0 N N N N N N -35.511 15.741 30.883 3.269  -2.863 -0.735 H161 A1IBJ 29 
A1IBJ H181 H10 H  0 0 N N N N N N -33.176 12.156 31.849 -0.470 0.899  -0.842 H181 A1IBJ 30 
# 
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 
A1IBJ O02 C01  SING N N 1  
A1IBJ C03 O02  SING N N 2  
A1IBJ N04 C03  DOUB Y N 3  
A1IBJ C05 N04  SING Y N 4  
A1IBJ C06 C05  DOUB Y N 5  
A1IBJ C08 N07  SING N N 6  
A1IBJ N09 C08  DOUB Y N 7  
A1IBJ C10 N09  SING Y N 8  
A1IBJ N11 C10  SING N N 9  
A1IBJ N12 C10  DOUB Y N 10 
A1IBJ C13 N12  SING Y N 11 
A1IBJ N14 C13  SING Y N 12 
A1IBJ N15 N14  SING Y N 13 
A1IBJ C16 N15  DOUB Y N 14 
A1IBJ C17 C16  SING Y N 15 
A1IBJ N07 C06  SING N N 16 
A1IBJ C18 C06  SING Y N 17 
A1IBJ C19 C18  DOUB Y N 18 
A1IBJ CL1 C19  SING N N 19 
A1IBJ C03 C19  SING Y N 20 
A1IBJ C08 C17  SING Y N 21 
A1IBJ C13 C17  DOUB Y N 22 
A1IBJ C01 H013 SING N N 23 
A1IBJ C01 H011 SING N N 24 
A1IBJ C01 H012 SING N N 25 
A1IBJ C05 H051 SING N N 26 
A1IBJ N07 H071 SING N N 27 
A1IBJ N11 H112 SING N N 28 
A1IBJ N11 H111 SING N N 29 
A1IBJ N14 H141 SING N N 30 
A1IBJ C16 H161 SING N N 31 
A1IBJ C18 H181 SING N N 32 
# 
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 
A1IBJ InChI            InChI                1.06  "InChI=1S/C11H10ClN7O/c1-20-10-7(12)2-5(3-14-10)16-8-6-4-15-19-9(6)18-11(13)17-8/h2-4H,1H3,(H4,13,15,16,17,18,19)" 
A1IBJ InChIKey         InChI                1.06  LSTTVYOLIIXOOG-UHFFFAOYSA-N                                                                                        
A1IBJ SMILES_CANONICAL CACTVS               3.385 "COc1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl"                                                                               
A1IBJ SMILES           CACTVS               3.385 "COc1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl"                                                                               
A1IBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cn1)Nc2c3cn[nH]c3nc(n2)N)Cl"                                                                             
A1IBJ SMILES           "OpenEye OEToolkits" 2.0.7 "COc1c(cc(cn1)Nc2c3cn[nH]c3nc(n2)N)Cl"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IBJ 
_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        "~{N}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBJ "Create component" 2024-05-14 PDBE 
A1IBJ "Initial release"  2025-05-21 RCSB 
# 
