data_A1IJT
# 
_chem_comp.id                                    A1IJT 
_chem_comp.name                                  "6-methyl-5~{H}-pyrrolo[3,4-b]pyridin-7-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-01 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        148.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IJT 
_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        9GCA 
_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 
A1IJT C10  C1 C 0 1 N N N N N N -25.045 24.573 15.620 0.823  -1.534 0.000  C10  A1IJT 1  
A1IJT C01  C2 C 0 1 N N N N N N -23.749 25.357 13.521 3.253  -0.586 0.000  C01  A1IJT 2  
A1IJT C03  C3 C 0 1 N N N N N N -26.265 24.700 13.559 1.129  0.731  0.000  C03  A1IJT 3  
A1IJT C04  C4 C 0 1 Y N N N N N -27.223 24.224 14.624 -0.331 0.488  -0.000 C04  A1IJT 4  
A1IJT C06  C5 C 0 1 Y N N N N N -29.179 23.511 15.605 -2.608 0.870  0.001  C06  A1IJT 5  
A1IJT C07  C6 C 0 1 Y N N N N N -28.571 23.403 16.844 -2.881 -0.489 -0.000 C07  A1IJT 6  
A1IJT C08  C7 C 0 1 Y N N N N N -27.232 23.724 16.957 -1.826 -1.390 -0.000 C08  A1IJT 7  
A1IJT C09  C8 C 0 1 Y N N N N N -26.510 24.147 15.844 -0.539 -0.891 -0.000 C09  A1IJT 8  
A1IJT N02  N1 N 0 1 N N N N N N -25.035 24.894 14.136 1.796  -0.436 0.000  N02  A1IJT 9  
A1IJT N05  N2 N 0 1 Y N N N N N -28.535 23.919 14.474 -1.371 1.315  0.000  N05  A1IJT 10 
A1IJT O11  O1 O 0 1 N N N N N N -26.501 24.891 12.379 1.651  1.829  -0.001 O11  A1IJT 11 
A1IJT H101 H1 H 0 0 N N N N N N -24.789 25.457 16.222 0.948  -2.146 0.894  H101 A1IJT 12 
A1IJT H102 H2 H 0 0 N N N N N N -24.350 23.754 15.857 0.948  -2.146 -0.893 H102 A1IJT 13 
A1IJT H012 H3 H 0 0 N N N N N N -22.966 25.394 14.292 3.720  0.398  0.001  H012 A1IJT 14 
A1IJT H011 H4 H 0 0 N N N N N N -23.449 24.657 12.728 3.562  -1.135 0.890  H011 A1IJT 15 
A1IJT H013 H5 H 0 0 N N N N N N -23.888 26.360 13.091 3.562  -1.134 -0.890 H013 A1IJT 16 
A1IJT H061 H6 H 0 0 N N N N N N -30.226 23.257 15.529 -3.426 1.575  0.000  H061 A1IJT 17 
A1IJT H071 H7 H 0 0 N N N N N N -29.133 23.074 17.706 -3.902 -0.841 -0.000 H071 A1IJT 18 
A1IJT H081 H8 H 0 0 N N N N N N -26.741 23.646 17.916 -2.007 -2.455 -0.001 H081 A1IJT 19 
# 
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 
A1IJT N02 C01  SING N N 1  
A1IJT C03 N02  SING N N 2  
A1IJT N05 C04  DOUB Y N 3  
A1IJT C06 N05  SING Y N 4  
A1IJT C07 C06  DOUB Y N 5  
A1IJT C08 C07  SING Y N 6  
A1IJT C09 C08  DOUB Y N 7  
A1IJT C10 C09  SING N N 8  
A1IJT C04 C03  SING N N 9  
A1IJT O11 C03  DOUB N N 10 
A1IJT N02 C10  SING N N 11 
A1IJT C04 C09  SING Y N 12 
A1IJT C10 H101 SING N N 13 
A1IJT C10 H102 SING N N 14 
A1IJT C01 H012 SING N N 15 
A1IJT C01 H011 SING N N 16 
A1IJT C01 H013 SING N N 17 
A1IJT C06 H061 SING N N 18 
A1IJT C07 H071 SING N N 19 
A1IJT C08 H081 SING N N 20 
# 
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 
A1IJT InChI            InChI                1.06  "InChI=1S/C8H8N2O/c1-10-5-6-3-2-4-9-7(6)8(10)11/h2-4H,5H2,1H3" 
A1IJT InChIKey         InChI                1.06  IJZWYCRKWHTZKH-UHFFFAOYSA-N                                    
A1IJT SMILES_CANONICAL CACTVS               3.385 CN1Cc2cccnc2C1=O                                               
A1IJT SMILES           CACTVS               3.385 CN1Cc2cccnc2C1=O                                               
A1IJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 CN1Cc2cccnc2C1=O                                               
A1IJT SMILES           "OpenEye OEToolkits" 2.0.7 CN1Cc2cccnc2C1=O                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IJT 
_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        "6-methyl-5~{H}-pyrrolo[3,4-b]pyridin-7-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 
A1IJT "Create component" 2024-08-01 PDBE 
A1IJT "Initial release"  2025-06-11 RCSB 
# 
