data_A1A19
# 
_chem_comp.id                                    A1A19 
_chem_comp.name                                  "7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-15 
_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                        252.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A19 
_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        7HCI 
_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 
A1A19 N2  N1  N 0 1 Y N N N N N 15.080 0.409  3.959  -0.971 -1.843 -0.801 N2  A1A19 1  
A1A19 C3  C1  C 0 1 Y N N N N N 15.386 3.248  1.844  -0.425 1.656  -0.430 C3  A1A19 2  
A1A19 C6  C2  C 0 1 Y N N N N N 13.723 0.582  0.481  2.360  -0.102 -0.556 C6  A1A19 3  
A1A19 C9  C3  C 0 1 Y N N N N N 11.223 0.200  -0.720 4.318  -0.670 1.311  C9  A1A19 4  
A1A19 C12 C4  C 0 1 Y N N N N N 15.218 1.655  3.436  -0.905 -0.530 -0.591 C12 A1A19 5  
A1A19 C14 C5  C 0 1 Y N N N N N 15.379 2.747  5.527  -3.067 -0.681 0.480  C14 A1A19 6  
A1A19 C1  C6  C 0 1 N N N N N N 15.656 5.372  3.142  -2.454 2.611  0.779  C1  A1A19 7  
A1A19 C10 C7  C 0 1 Y N N N N N 11.520 1.397  -0.079 3.577  -1.695 0.753  C10 A1A19 8  
A1A19 C11 C8  C 0 1 Y N N N N N 12.763 1.590  0.521  2.594  -1.410 -0.177 C11 A1A19 9  
A1A19 C13 C9  C 0 1 Y N N N N N 15.102 0.421  5.300  -2.014 -2.537 -0.399 C13 A1A19 10 
A1A19 C15 C10 C 0 1 Y N N N N N 15.376 2.908  4.114  -1.976 0.100  0.070  C15 A1A19 11 
A1A19 C2  C11 C 0 1 Y N N N N N 15.479 3.906  3.068  -1.626 1.517  0.155  C2  A1A19 12 
A1A19 C4  C12 C 0 1 N N N N N N 15.421 3.670  0.433  0.325  2.956  -0.570 C4  A1A19 13 
A1A19 C5  C13 C 0 1 N N N N N N 15.092 0.750  1.107  1.289  0.209  -1.569 C5  A1A19 14 
A1A19 C7  C14 C 0 1 Y N N N N N 13.419 -0.615 -0.170 3.105  0.923  -0.001 C7  A1A19 15 
A1A19 C8  C15 C 0 1 Y N N N N N 12.177 -0.805 -0.763 4.084  0.638  0.932  C8  A1A19 16 
A1A19 N1  N2  N 0 1 Y N N N N N 15.210 1.870  2.079  0.016  0.439  -0.880 N1  A1A19 17 
A1A19 N3  N3  N 0 1 Y N N N N N 15.234 1.514  6.112  -3.040 -1.986 0.225  N3  A1A19 18 
A1A19 N4  N4  N 0 1 N N N N N N 15.515 3.807  6.411  -4.143 -0.108 1.133  N4  A1A19 19 
A1A19 H11 H1  H 0 1 N N N N N N 10.257 0.054  -1.181 5.086  -0.893 2.037  H11 A1A19 20 
A1A19 H1  H2  H 0 1 N N N N N N 14.671 5.860  3.174  -3.113 3.043  0.025  H1  A1A19 21 
A1A19 H2  H3  H 0 1 N N N N N N 16.221 5.628  4.050  -3.052 2.196  1.590  H2  A1A19 22 
A1A19 H3  H4  H 0 1 N N N N N N 16.208 5.720  2.257  -1.795 3.385  1.172  H3  A1A19 23 
A1A19 H12 H5  H 0 1 N N N N N N 10.781 2.184  -0.046 3.766  -2.718 1.042  H12 A1A19 24 
A1A19 H13 H6  H 0 1 N N N N N N 12.982 2.523  1.018  2.009  -2.210 -0.606 H13 A1A19 25 
A1A19 H14 H7  H 0 1 N N N N N N 15.005 -0.536 5.792  -2.033 -3.600 -0.586 H14 A1A19 26 
A1A19 H4  H8  H 0 1 N N N N N N 14.401 3.906  0.095  0.046  3.437  -1.508 H4  A1A19 27 
A1A19 H5  H9  H 0 1 N N N N N N 16.056 4.563  0.333  0.074  3.612  0.263  H5  A1A19 28 
A1A19 H6  H10 H 0 1 N N N N N N 15.833 2.857  -0.183 1.397  2.759  -0.567 H6  A1A19 29 
A1A19 H7  H11 H 0 1 N N N N N N 15.344 -0.184 1.631  1.566  1.103  -2.128 H7  A1A19 30 
A1A19 H8  H12 H 0 1 N N N N N N 15.817 0.923  0.298  1.183  -0.631 -2.256 H8  A1A19 31 
A1A19 H9  H13 H 0 1 N N N N N N 14.157 -1.402 -0.213 2.921  1.945  -0.298 H9  A1A19 32 
A1A19 H10 H14 H 0 1 N N N N N N 11.954 -1.738 -1.259 4.663  1.439  1.368  H10 A1A19 33 
A1A19 H15 H15 H 0 1 N N N N N N 15.481 3.465  7.350  -4.891 -0.660 1.411  H15 A1A19 34 
A1A19 H16 H16 H 0 1 N N N N N N 16.391 4.262  6.253  -4.150 0.845  1.313  H16 A1A19 35 
# 
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 
A1A19 C8  C9  DOUB Y N 1  
A1A19 C8  C7  SING Y N 2  
A1A19 C9  C10 SING Y N 3  
A1A19 C7  C6  DOUB Y N 4  
A1A19 C10 C11 DOUB Y N 5  
A1A19 C4  C3  SING N N 6  
A1A19 C6  C11 SING Y N 7  
A1A19 C6  C5  SING N N 8  
A1A19 C5  N1  SING N N 9  
A1A19 C3  N1  SING Y N 10 
A1A19 C3  C2  DOUB Y N 11 
A1A19 N1  C12 SING Y N 12 
A1A19 C2  C1  SING N N 13 
A1A19 C2  C15 SING Y N 14 
A1A19 C12 N2  DOUB Y N 15 
A1A19 C12 C15 SING Y N 16 
A1A19 N2  C13 SING Y N 17 
A1A19 C15 C14 DOUB Y N 18 
A1A19 C13 N3  DOUB Y N 19 
A1A19 C14 N3  SING Y N 20 
A1A19 C14 N4  SING N N 21 
A1A19 C9  H11 SING N N 22 
A1A19 C1  H1  SING N N 23 
A1A19 C1  H2  SING N N 24 
A1A19 C1  H3  SING N N 25 
A1A19 C10 H12 SING N N 26 
A1A19 C11 H13 SING N N 27 
A1A19 C13 H14 SING N N 28 
A1A19 C4  H4  SING N N 29 
A1A19 C4  H5  SING N N 30 
A1A19 C4  H6  SING N N 31 
A1A19 C5  H7  SING N N 32 
A1A19 C5  H8  SING N N 33 
A1A19 C7  H9  SING N N 34 
A1A19 C8  H10 SING N N 35 
A1A19 N4  H15 SING N N 36 
A1A19 N4  H16 SING N N 37 
# 
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 
A1A19 SMILES           ACDLabs              12.01   "Nc1ncnc2c1c(C)c(C)n2Cc1ccccc1"                                                                               
A1A19 InChI            InChI                1.06    "InChI=1S/C15H16N4/c1-10-11(2)19(8-12-6-4-3-5-7-12)15-13(10)14(16)17-9-18-15/h3-7,9H,8H2,1-2H3,(H2,16,17,18)" 
A1A19 InChIKey         InChI                1.06    WVJFFHQKDQYWCI-UHFFFAOYSA-N                                                                                   
A1A19 SMILES_CANONICAL CACTVS               3.385   "Cc1n(Cc2ccccc2)c3ncnc(N)c3c1C"                                                                               
A1A19 SMILES           CACTVS               3.385   "Cc1n(Cc2ccccc2)c3ncnc(N)c3c1C"                                                                               
A1A19 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(n(c2c1c(ncn2)N)Cc3ccccc3)C"                                                                             
A1A19 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(n(c2c1c(ncn2)N)Cc3ccccc3)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 
A1A19 "SYSTEMATIC NAME" ACDLabs              12.01   "7-benzyl-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine"     
A1A19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5,6-dimethyl-7-(phenylmethyl)pyrrolo[2,3-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 
A1A19 "Create component" 2024-08-15 RCSB 
A1A19 "Initial release"  2025-06-11 RCSB 
# 
