data_A1ASL
# 
_chem_comp.id                                    A1ASL 
_chem_comp.name                                  "(4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-16 
_chem_comp.pdbx_modified_date                    2024-07-26 
_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                        253.302 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ASL 
_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        9BRX 
_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 
A1ASL N1  N1  N 0 1 Y N N N N N 3.711  26.973 -37.042 -1.390 0.551  0.513  N1  A1ASL 1  
A1ASL N3  N2  N 0 1 Y N N N N N 2.455  28.523 -37.938 -1.587 2.638  0.994  N3  A1ASL 2  
A1ASL C4  C1  C 0 1 Y N N N N N 4.504  25.103 -35.834 -1.933 -1.598 -0.290 C4  A1ASL 3  
A1ASL C5  C2  C 0 1 Y N N N N N 3.555  28.036 -37.779 -0.765 1.625  1.072  C5  A1ASL 4  
A1ASL C6  C3  C 0 1 Y N N N N N 7.147  25.568 -36.813 1.361  -0.640 0.209  C6  A1ASL 5  
A1ASL C7  C4  C 0 1 Y N N N N N 7.304  24.287 -37.619 2.602  -1.019 0.705  C7  A1ASL 6  
A1ASL C8  C5  C 0 1 Y N N N N N 8.269  23.445 -37.320 3.751  -0.449 0.192  C8  A1ASL 7  
A1ASL C10 C6  C 0 1 Y N N N N N 9.061  24.863 -35.458 2.433  0.875  -1.309 C10 A1ASL 8  
A1ASL C13 C7  C 0 1 N N N N N N 10.320 22.776 -35.826 4.924  1.116  -1.369 C13 A1ASL 9  
A1ASL C1  C8  C 0 1 Y N N N N N 4.755  26.169 -36.646 -1.037 -0.757 0.317  C1  A1ASL 10 
A1ASL C11 C9  C 0 1 Y N N N N N 7.946  25.842 -35.804 1.280  0.310  -0.802 C11 A1ASL 11 
A1ASL C12 C10 C 0 1 N N N N N N 6.371  23.969 -38.782 2.694  -2.049 1.801  C12 A1ASL 12 
A1ASL C14 C11 C 0 1 N N N N N N 2.890  23.664 -34.499 -4.158 -2.013 -1.374 C14 A1ASL 13 
A1ASL C2  C12 C 0 1 Y N N N N N 2.404  26.672 -36.591 -2.623 0.999  0.105  C2  A1ASL 14 
A1ASL C3  C13 C 0 1 Y N N N N N 3.160  24.858 -35.413 -3.170 -1.099 -0.697 C3  A1ASL 15 
A1ASL C9  C14 C 0 1 Y N N N N N 9.202  23.762 -36.161 3.667  0.496  -0.813 C9  A1ASL 16 
A1ASL N2  N3  N 0 1 Y N N N N N 2.076  25.642 -35.783 -3.483 0.162  -0.490 N2  A1ASL 17 
A1ASL N4  N4  N 0 1 Y N N N N N 1.552  27.697 -37.170 -2.684 2.281  0.426  N4  A1ASL 18 
A1ASL N5  N5  N 0 1 N N N N N N 6.081  26.491 -37.124 0.196  -1.219 0.721  N5  A1ASL 19 
A1ASL H1  H1  H 0 1 N N N N N N 5.307  24.455 -35.514 -1.681 -2.635 -0.458 H1  A1ASL 20 
A1ASL H2  H2  H 0 1 N N N N N N 4.413  28.488 -38.253 0.226  1.637  1.501  H2  A1ASL 21 
A1ASL H4  H3  H 0 1 N N N N N N 8.398  22.538 -37.891 4.716  -0.743 0.578  H4  A1ASL 22 
A1ASL H5  H4  H 0 1 N N N N N N 9.732  25.073 -34.639 2.372  1.613  -2.095 H5  A1ASL 23 
A1ASL H11 H5  H 0 1 N N N N N N 11.224 23.038 -36.396 5.282  0.520  -2.208 H11 A1ASL 24 
A1ASL H10 H6  H 0 1 N N N N N N 10.539 22.823 -34.749 4.710  2.129  -1.707 H10 A1ASL 25 
A1ASL H12 H7  H 0 1 N N N N N N 10.002 21.757 -36.092 5.688  1.146  -0.592 H12 A1ASL 26 
A1ASL H6  H8  H 0 1 N N N N N N 7.813  26.747 -35.230 0.317  0.606  -1.190 H6  A1ASL 27 
A1ASL H8  H9  H 0 1 N N N N N N 6.787  24.387 -39.711 2.770  -3.043 1.360  H8  A1ASL 28 
A1ASL H7  H10 H 0 1 N N N N N N 6.270  22.878 -38.883 3.576  -1.852 2.411  H7  A1ASL 29 
A1ASL H9  H11 H 0 1 N N N N N N 5.383  24.412 -38.591 1.801  -1.996 2.425  H9  A1ASL 30 
A1ASL H14 H12 H 0 1 N N N N N N 1.816  23.615 -34.267 -4.796 -2.478 -0.622 H14 A1ASL 31 
A1ASL H13 H13 H 0 1 N N N N N N 3.199  22.738 -35.005 -4.772 -1.436 -2.065 H13 A1ASL 32 
A1ASL H15 H14 H 0 1 N N N N N N 3.461  23.780 -33.566 -3.621 -2.786 -1.923 H15 A1ASL 33 
A1ASL H3  H15 H 0 1 N N N N N N 6.254  27.323 -37.651 0.256  -1.945 1.361  H3  A1ASL 34 
# 
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 
A1ASL C1  N1  SING Y N 1  
A1ASL C1  C4  DOUB Y N 2  
A1ASL C1  N5  SING N N 3  
A1ASL N1  C2  SING Y N 4  
A1ASL N1  C5  SING Y N 5  
A1ASL C2  N2  SING Y N 6  
A1ASL C2  N4  DOUB Y N 7  
A1ASL N2  C3  DOUB Y N 8  
A1ASL C3  C4  SING Y N 9  
A1ASL C3  C14 SING N N 10 
A1ASL C5  N3  DOUB Y N 11 
A1ASL N3  N4  SING Y N 12 
A1ASL N5  C6  SING N N 13 
A1ASL C6  C7  DOUB Y N 14 
A1ASL C6  C11 SING Y N 15 
A1ASL C7  C8  SING Y N 16 
A1ASL C7  C12 SING N N 17 
A1ASL C8  C9  DOUB Y N 18 
A1ASL C9  C10 SING Y N 19 
A1ASL C9  C13 SING N N 20 
A1ASL C10 C11 DOUB Y N 21 
A1ASL C4  H1  SING N N 22 
A1ASL C5  H2  SING N N 23 
A1ASL C8  H4  SING N N 24 
A1ASL C10 H5  SING N N 25 
A1ASL C13 H11 SING N N 26 
A1ASL C13 H10 SING N N 27 
A1ASL C13 H12 SING N N 28 
A1ASL C11 H6  SING N N 29 
A1ASL C12 H8  SING N N 30 
A1ASL C12 H7  SING N N 31 
A1ASL C12 H9  SING N N 32 
A1ASL C14 H14 SING N N 33 
A1ASL C14 H13 SING N N 34 
A1ASL C14 H15 SING N N 35 
A1ASL N5  H3  SING N N 36 
# 
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 
A1ASL SMILES           ACDLabs              12.01 "Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1"                                                           
A1ASL InChI            InChI                1.06  "InChI=1S/C14H15N5/c1-9-4-5-12(10(2)6-9)17-13-7-11(3)16-14-18-15-8-19(13)14/h4-8,17H,1-3H3" 
A1ASL InChIKey         InChI                1.06  GVIZORPSBMMNBL-UHFFFAOYSA-N                                                                 
A1ASL SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1"                                                           
A1ASL SMILES           CACTVS               3.385 "Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1"                                                           
A1ASL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)Nc2cc(nc3n2cnn3)C"                                                           
A1ASL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(c(c1)C)Nc2cc(nc3n2cnn3)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 
A1ASL "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine" 
A1ASL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2,4-dimethylphenyl)-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-5-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 
A1ASL "Create component" 2024-05-16 RCSB 
A1ASL "Initial release"  2024-07-31 RCSB 
# 
