data_A1BE6
# 
_chem_comp.id                                    A1BE6 
_chem_comp.name                                  "(8R)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        192.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BE6 
_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        7HLA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BE6 N1  N1  N 0 1 Y N N N N N -42.435 -15.906 -40.901 -1.092 -0.618 -0.003 N1  A1BE6 1  
A1BE6 N3  N2  N 0 1 Y N N N N N -43.283 -15.038 -39.077 -1.669 1.464  0.002  N3  A1BE6 2  
A1BE6 C4  C1  C 0 1 N N N N N N -41.772 -13.558 -42.043 1.610  -0.141 -0.000 C4  A1BE6 3  
A1BE6 C5  C2  C 0 1 N N N N N N -41.511 -14.726 -42.717 1.153  -1.414 -0.000 C5  A1BE6 4  
A1BE6 C6  C3  C 0 1 N N N N N N -41.851 -15.936 -42.151 -0.237 -1.655 -0.000 C6  A1BE6 5  
A1BE6 C7  C4  C 0 1 Y N N N N N -43.387 -16.413 -39.103 -2.790 0.745  -0.000 C7  A1BE6 6  
A1BE6 C8  C5  C 0 1 N N N N N N -43.973 -17.214 -37.996 -4.187 1.310  0.001  C8  A1BE6 7  
A1BE6 C1  C6  C 0 1 N N N N N N -40.449 -11.396 -41.849 3.467  0.927  -1.250 C1  A1BE6 8  
A1BE6 C2  C7  C 0 1 N N N N N N -41.430 -12.228 -42.672 3.093  0.126  -0.001 C2  A1BE6 9  
A1BE6 C3  C8  C 0 1 N N N N N N -42.701 -11.455 -42.994 3.468  0.927  1.249  C3  A1BE6 10 
A1BE6 C9  C9  C 0 1 Y N N N N N -42.717 -14.765 -40.240 -0.625 0.661  0.000  C9  A1BE6 11 
A1BE6 N2  N3  N 0 1 Y N N N N N -42.868 -16.978 -40.195 -2.490 -0.528 -0.003 N2  A1BE6 12 
A1BE6 N4  N4  N 0 1 N N N N N N -42.370 -13.577 -40.792 0.730  0.899  0.002  N4  A1BE6 13 
A1BE6 O1  O1  O 0 1 N N N N N N -41.644 -17.022 -42.719 -0.660 -2.797 0.003  O1  A1BE6 14 
A1BE6 H8  H1  H 0 1 N N N N N N -41.040 -14.696 -43.689 1.848  -2.241 -0.002 H8  A1BE6 15 
A1BE6 H10 H2  H 0 1 N N N N N N -43.899 -18.284 -38.238 -4.524 1.449  -1.027 H10 A1BE6 16 
A1BE6 H11 H3  H 0 1 N N N N N N -43.423 -17.010 -37.065 -4.858 0.621  0.513  H11 A1BE6 17 
A1BE6 H9  H4  H 0 1 N N N N N N -45.030 -16.940 -37.865 -4.190 2.270  0.517  H9  A1BE6 18 
A1BE6 H3  H5  H 0 1 N N N N N N -39.548 -11.991 -41.640 4.539  1.121  -1.250 H3  A1BE6 19 
A1BE6 H1  H6  H 0 1 N N N N N N -40.170 -10.494 -42.414 3.200  0.357  -2.140 H1  A1BE6 20 
A1BE6 H2  H7  H 0 1 N N N N N N -40.923 -11.103 -40.901 2.927  1.874  -1.249 H2  A1BE6 21 
A1BE6 H4  H8  H 0 1 N N N N N N -40.937 -12.444 -43.631 3.634  -0.820 -0.001 H4  A1BE6 22 
A1BE6 H5  H9  H 0 1 N N N N N N -43.377 -12.090 -43.586 2.928  1.873  1.249  H5  A1BE6 23 
A1BE6 H7  H10 H 0 1 N N N N N N -43.199 -11.162 -42.058 3.202  0.356  2.139  H7  A1BE6 24 
A1BE6 H6  H11 H 0 1 N N N N N N -42.446 -10.554 -43.571 4.540  1.120  1.248  H6  A1BE6 25 
A1BE6 H12 H12 H 0 1 N N N N N N -42.543 -12.723 -40.302 1.060  1.811  0.002  H12 A1BE6 26 
# 
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 
A1BE6 C1 C2  SING N N 1  
A1BE6 C2 C3  SING N N 2  
A1BE6 C2 C4  SING N N 3  
A1BE6 C4 C5  DOUB N N 4  
A1BE6 C5 C6  SING N N 5  
A1BE6 C6 O1  DOUB N N 6  
A1BE6 C6 N1  SING N N 7  
A1BE6 N1 N2  SING Y N 8  
A1BE6 N2 C7  DOUB Y N 9  
A1BE6 C7 C8  SING N N 10 
A1BE6 C7 N3  SING Y N 11 
A1BE6 N3 C9  DOUB Y N 12 
A1BE6 C9 N4  SING N N 13 
A1BE6 C4 N4  SING N N 14 
A1BE6 N1 C9  SING Y N 15 
A1BE6 C5 H8  SING N N 16 
A1BE6 C8 H10 SING N N 17 
A1BE6 C8 H11 SING N N 18 
A1BE6 C8 H9  SING N N 19 
A1BE6 C1 H3  SING N N 20 
A1BE6 C1 H1  SING N N 21 
A1BE6 C1 H2  SING N N 22 
A1BE6 C2 H4  SING N N 23 
A1BE6 C3 H5  SING N N 24 
A1BE6 C3 H7  SING N N 25 
A1BE6 C3 H6  SING N N 26 
A1BE6 N4 H12 SING N N 27 
# 
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 
A1BE6 SMILES           ACDLabs              14.52   "CC(C)C1=CC(=O)n2nc(C)nc2N1"                                                        
A1BE6 InChI            InChI                1.06    "InChI=1S/C9H12N4O/c1-5(2)7-4-8(14)13-9(11-7)10-6(3)12-13/h4-5H,1-3H3,(H,10,11,12)" 
A1BE6 InChIKey         InChI                1.06    ZRLXWRPBRRVUPP-UHFFFAOYSA-N                                                         
A1BE6 SMILES_CANONICAL CACTVS               3.385   "CC(C)C1=CC(=O)n2nc(C)nc2N1"                                                        
A1BE6 SMILES           CACTVS               3.385   "CC(C)C1=CC(=O)n2nc(C)nc2N1"                                                        
A1BE6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc2n(n1)C(=O)C=C(N2)C(C)C"                                                      
A1BE6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1nc2n(n1)C(=O)C=C(N2)C(C)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 
A1BE6 "SYSTEMATIC NAME" ACDLabs              14.52   "(8R)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one" 
A1BE6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-methyl-5-propan-2-yl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-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 
A1BE6 "Create component" 2024-11-04 RCSB 
A1BE6 "Initial release"  2024-11-27 RCSB 
# 
