data_A1I5V
# 
_chem_comp.id                                    A1I5V 
_chem_comp.name                                  "3-methyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 N5" 
_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                    2025-11-28 
_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                        149.153 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I5V 
_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        9QFI 
_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 
A1I5V C02  C1 C 0 1 Y N N N N N 30.705 0.810  -6.404 1.605  0.152  0.002  C02  A1I5V 1  
A1I5V C03  C2 C 0 1 N N N N N N 30.901 2.285  -6.793 2.466  1.389  -0.002 C03  A1I5V 2  
A1I5V C04  C3 C 0 1 Y N N N N N 31.587 -0.271 -6.710 0.194  0.130  0.001  C04  A1I5V 3  
A1I5V C05  C4 C 0 1 Y N N N N N 30.984 -1.401 -6.159 -0.198 -1.223 -0.000 C05  A1I5V 4  
A1I5V C07  C5 C 0 1 Y N N N N N 32.737 -2.704 -6.925 -2.400 -0.561 -0.002 C07  A1I5V 5  
A1I5V C09  C6 C 0 1 Y N N N N N 32.820 -0.439 -7.386 -0.813 1.115  -0.000 C09  A1I5V 6  
A1I5V N01  N1 N 0 1 Y N N N N N 29.684 0.310  -5.717 2.037  -1.077 0.002  N01  A1I5V 7  
A1I5V N06  N2 N 0 1 Y N N N N N 31.583 -2.598 -6.279 -1.497 -1.516 -0.001 N06  A1I5V 8  
A1I5V N08  N3 N 0 1 Y N N N N N 33.354 -1.651 -7.482 -2.082 0.721  -0.001 N08  A1I5V 9  
A1I5V N10  N4 N 0 1 N N N N N N 33.497 0.694  -7.987 -0.488 2.457  0.001  N10  A1I5V 10 
A1I5V N11  N5 N 0 1 Y N N N N N 29.838 -1.016 -5.583 0.950  -1.959 0.001  N11  A1I5V 11 
A1I5V H031 H1 H 0 0 N N N N N N 30.057 2.880  -6.413 2.586  1.744  -1.026 H031 A1I5V 12 
A1I5V H032 H2 H 0 0 N N N N N N 31.839 2.658  -6.356 1.991  2.165  0.598  H032 A1I5V 13 
A1I5V H033 H3 H 0 0 N N N N N N 30.947 2.372  -7.889 3.444  1.152  0.417  H033 A1I5V 14 
A1I5V H071 H4 H 0 0 N N N N N N 33.198 -3.677 -7.006 -3.445 -0.835 -0.003 H071 A1I5V 15 
A1I5V H102 H5 H 0 0 N N N N N N 34.340 0.384  -8.427 0.436  2.733  -0.099 H102 A1I5V 16 
A1I5V H101 H6 H 0 0 N N N N N N 32.900 1.115  -8.670 -1.185 3.125  0.102  H101 A1I5V 17 
A1I5V H111 H7 H 0 0 N N N N N N 29.193 -1.626 -5.122 1.004  -2.928 0.001  H111 A1I5V 18 
# 
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 
A1I5V C02 N01  DOUB Y N 1  
A1I5V C03 C02  SING N N 2  
A1I5V C04 C02  SING Y N 3  
A1I5V C05 C04  DOUB Y N 4  
A1I5V C07 N06  DOUB Y N 5  
A1I5V N08 C07  SING Y N 6  
A1I5V C09 N08  DOUB Y N 7  
A1I5V N10 C09  SING N N 8  
A1I5V N06 C05  SING Y N 9  
A1I5V N11 C05  SING Y N 10 
A1I5V N01 N11  SING Y N 11 
A1I5V C04 C09  SING Y N 12 
A1I5V C03 H031 SING N N 13 
A1I5V C03 H032 SING N N 14 
A1I5V C03 H033 SING N N 15 
A1I5V C07 H071 SING N N 16 
A1I5V N10 H102 SING N N 17 
A1I5V N10 H101 SING N N 18 
A1I5V N11 H111 SING N N 19 
# 
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 
A1I5V InChI            InChI                1.06  "InChI=1S/C6H7N5/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H3,7,8,9,10,11)" 
A1I5V InChIKey         InChI                1.06  VQXHGXDVBHJJJU-UHFFFAOYSA-N                                             
A1I5V SMILES_CANONICAL CACTVS               3.385 "Cc1n[nH]c2ncnc(N)c12"                                                  
A1I5V SMILES           CACTVS               3.385 "Cc1n[nH]c2ncnc(N)c12"                                                  
A1I5V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c2c(ncnc2[nH]n1)N"                                                  
A1I5V SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c2c(ncnc2[nH]n1)N"                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I5V 
_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        "3-methyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1I5V "Create component" 2025-03-11 PDBE 
A1I5V "Initial release"  2025-12-03 RCSB 
# 
