data_A1AQH
# 
_chem_comp.id                                    A1AQH 
_chem_comp.name                                  "1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-24 
_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                        177.203 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQH 
_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        7H8I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AQH N1  N1  N 0 1 N N N N N N 14.726 9.590  10.652 -1.317 1.435  -0.001 N1  A1AQH 1  
A1AQH C4  C1  C 0 1 N N N N N N 14.681 12.158 14.671 0.543  -2.950 0.003  C4  A1AQH 2  
A1AQH C5  C2  C 0 1 Y N N N N N 14.659 10.744 12.550 -0.323 -0.578 0.001  C5  A1AQH 3  
A1AQH C6  C3  C 0 1 N N N N N N 14.472 11.681 11.427 -1.784 -0.757 -0.003 C6  A1AQH 4  
A1AQH C7  C4  C 0 1 N N N N N N 14.514 8.481  9.726  -1.525 2.885  0.003  C7  A1AQH 5  
A1AQH C8  C5  C 0 1 Y N N N N N 14.794 9.464  12.004 -0.086 0.808  -0.001 C8  A1AQH 6  
A1AQH N   N2  N 0 1 N N N N N N 14.522 10.946 10.287 -2.333 0.475  0.001  N   A1AQH 7  
A1AQH C   C6  C 0 1 N N N N N N 15.288 7.165  14.784 3.586  1.032  -0.002 C   A1AQH 8  
A1AQH O   O1  O 0 1 N N N N N N 14.272 12.891 11.454 -2.383 -1.816 -0.003 O   A1AQH 9  
A1AQH C1  C7  C 0 1 Y N N N N N 15.026 8.427  14.022 2.195  0.452  -0.001 C1  A1AQH 10 
A1AQH C2  C8  C 0 1 Y N N N N N 14.907 9.658  14.666 2.036  -0.923 0.002  C2  A1AQH 11 
A1AQH C3  C9  C 0 1 Y N N N N N 14.732 10.836 13.947 0.758  -1.458 0.000  C3  A1AQH 12 
A1AQH N2  N3  N 0 1 Y N N N N N 14.963 8.318  12.680 1.157  1.266  -0.002 N2  A1AQH 13 
A1AQH H5  H1  H 0 1 N N N N N N 15.699 12.563 14.768 0.489  -3.307 1.031  H5  A1AQH 14 
A1AQH H4  H2  H 0 1 N N N N N N 14.059 12.864 14.102 -0.389 -3.183 -0.513 H4  A1AQH 15 
A1AQH H6  H3  H 0 1 N N N N N N 14.248 12.012 15.671 1.373  -3.438 -0.508 H6  A1AQH 16 
A1AQH H9  H4  H 0 1 N N N N N N 14.735 7.531  10.234 -2.594 3.098  0.007  H9  A1AQH 17 
A1AQH H8  H5  H 0 1 N N N N N N 13.467 8.481  9.388  -1.066 3.316  0.892  H8  A1AQH 18 
A1AQH H10 H6  H 0 1 N N N N N N 15.180 8.596  8.858  -1.071 3.320  -0.888 H10 A1AQH 19 
A1AQH H7  H7  H 0 1 N N N N N N 14.431 11.298 9.355  -3.284 0.665  0.005  H7  A1AQH 20 
A1AQH H2  H8  H 0 1 N N N N N N 15.389 6.325  14.080 3.921  1.171  -1.030 H2  A1AQH 21 
A1AQH H1  H9  H 0 1 N N N N N N 16.218 7.272  15.362 3.578  1.995  0.511  H1  A1AQH 22 
A1AQH H   H10 H 0 1 N N N N N N 14.450 6.970  15.470 4.264  0.352  0.513  H   A1AQH 23 
A1AQH H3  H11 H 0 1 N N N N N N 14.952 9.698  15.744 2.899  -1.571 0.002  H3  A1AQH 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 
A1AQH C  C1  SING N N 1  
A1AQH C1 C2  SING Y N 2  
A1AQH C2 C3  DOUB Y N 3  
A1AQH C4 C3  SING N N 4  
A1AQH C3 C5  SING Y N 5  
A1AQH C5 C6  SING N N 6  
A1AQH C6 O   DOUB N N 7  
A1AQH N  C6  SING N N 8  
A1AQH N1 N   SING N N 9  
A1AQH C7 N1  SING N N 10 
A1AQH C8 N1  SING N N 11 
A1AQH C5 C8  DOUB Y N 12 
A1AQH N2 C8  SING Y N 13 
A1AQH C1 N2  DOUB Y N 14 
A1AQH C4 H5  SING N N 15 
A1AQH C4 H4  SING N N 16 
A1AQH C4 H6  SING N N 17 
A1AQH C7 H9  SING N N 18 
A1AQH C7 H8  SING N N 19 
A1AQH C7 H10 SING N N 20 
A1AQH N  H7  SING N N 21 
A1AQH C  H2  SING N N 22 
A1AQH C  H1  SING N N 23 
A1AQH C  H   SING N N 24 
A1AQH C2 H3  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 
A1AQH SMILES           ACDLabs              12.01 "O=C1NN(C)c2nc(C)cc(C)c12"                                                 
A1AQH InChI            InChI                1.06  "InChI=1S/C9H11N3O/c1-5-4-6(2)10-8-7(5)9(13)11-12(8)3/h4H,1-3H3,(H,11,13)" 
A1AQH InChIKey         InChI                1.06  XQCLUVVQJMLNAW-UHFFFAOYSA-N                                                
A1AQH SMILES_CANONICAL CACTVS               3.385 "CN1NC(=O)c2c(C)cc(C)nc12"                                                 
A1AQH SMILES           CACTVS               3.385 "CN1NC(=O)c2c(C)cc(C)nc12"                                                 
A1AQH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1C(=O)NN2C)C"                                                   
A1AQH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc2c1C(=O)NN2C)C"                                                   
# 
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 
A1AQH "SYSTEMATIC NAME" ACDLabs              12.01 "1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one" 
A1AQH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,4,6-trimethyl-2~{H}-pyrazolo[3,4-b]pyridin-3-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 
A1AQH "Create component" 2024-04-29 RCSB 
A1AQH "Initial release"  2024-05-29 RCSB 
# 
