data_A1A7A
# 
_chem_comp.id                                    A1A7A 
_chem_comp.name                                  "(2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        285.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7A 
_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        7HI7 
_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 
A1A7A N2  N1  N 0 1 Y N N N N N -44.027 -29.810 5.037  -1.289 -1.890 0.455  N2  A1A7A 1  
A1A7A C3  C1  C 0 1 N N N N N N -42.820 -28.708 1.051  -3.041 -1.156 -1.470 C3  A1A7A 2  
A1A7A C6  C2  C 0 1 Y N N N N N -45.125 -29.693 4.199  -0.724 -0.691 0.338  C6  A1A7A 3  
A1A7A C9  C3  C 0 1 Y N N N N N -46.469 -29.509 4.723  0.666  -0.619 0.194  C9  A1A7A 4  
A1A7A C12 C4  C 0 1 Y N N N N N -50.130 -29.077 3.479  2.639  2.648  -0.166 C12 A1A7A 5  
A1A7A C14 C5  C 0 1 Y N N N N N -49.989 -29.032 5.894  4.026  0.684  -0.209 C14 A1A7A 6  
A1A7A C1  C6  C 0 1 N N N N N N -41.962 -30.995 0.504  -5.107 0.019  -0.699 C1  A1A7A 7  
A1A7A C10 C7  C 0 1 Y N N N N N -47.908 -29.339 4.405  1.634  0.478  0.043  C10 A1A7A 8  
A1A7A C11 C8  C 0 1 Y N N N N N -48.754 -29.264 3.293  1.514  1.867  -0.014 C11 A1A7A 9  
A1A7A C13 C9  C 0 1 Y N N N N N -50.753 -28.970 4.733  3.891  2.061  -0.263 C13 A1A7A 10 
A1A7A C15 C10 C 0 1 Y N N N N N -48.606 -29.214 5.652  2.896  -0.122 -0.055 C15 A1A7A 11 
A1A7A C2  C11 C 0 1 N N N N N N -43.203 -30.188 0.924  -3.590 0.135  -0.860 C2  A1A7A 12 
A1A7A C4  C12 C 0 1 N N R N N N -43.802 -30.721 2.282  -2.948 0.365  0.510  C4  A1A7A 13 
A1A7A C5  C13 C 0 1 N N N N N N -44.422 -32.148 2.022  -3.483 1.665  1.113  C5  A1A7A 14 
A1A7A C7  C14 C 0 1 Y N N N N N -44.228 -29.745 6.367  -0.558 -2.989 0.436  C7  A1A7A 15 
A1A7A C8  C15 C 0 1 Y N N N N N -46.441 -29.471 6.142  1.406  -1.812 0.179  C8  A1A7A 16 
A1A7A N1  N2  N 0 1 N N N N N N -44.784 -29.791 2.870  -1.494 0.459  0.359  N1  A1A7A 17 
A1A7A N3  N3  N 0 1 Y N N N N N -45.398 -29.582 6.982  0.751  -2.967 0.303  N3  A1A7A 18 
A1A7A N4  N4  N 0 1 N N N N N N -50.527 -28.931 7.179  5.294  0.101  -0.308 N4  A1A7A 19 
A1A7A N5  N5  N 0 1 Y N N N N N -47.691 -29.296 6.688  2.733  -1.497 0.029  N5  A1A7A 20 
A1A7A O1  O1  O 0 1 N N N N N N -44.596 -32.784 3.256  -3.271 2.739  0.194  O1  A1A7A 21 
A1A7A H6  H1  H 0 1 N N N N N N -43.703 -28.125 1.351  -3.498 -1.320 -2.446 H6  A1A7A 22 
A1A7A H8  H2  H 0 1 N N N N N N -42.032 -28.597 1.810  -1.960 -1.073 -1.584 H8  A1A7A 23 
A1A7A H7  H3  H 0 1 N N N N N N -42.450 -28.341 0.082  -3.274 -1.995 -0.814 H7  A1A7A 24 
A1A7A H15 H4  H 0 1 N N N N N N -50.753 -29.011 2.599  2.544  3.723  -0.210 H15 A1A7A 25 
A1A7A H4  H5  H 0 1 N N N N N N -42.229 -32.058 0.411  -5.336 -0.749 0.039  H4  A1A7A 26 
A1A7A H3  H6  H 0 1 N N N N N N -41.594 -30.624 -0.464 -5.511 0.975  -0.366 H3  A1A7A 27 
A1A7A H2  H7  H 0 1 N N N N N N -41.175 -30.880 1.264  -5.554 -0.251 -1.656 H2  A1A7A 28 
A1A7A H14 H8  H 0 1 N N N N N N -48.348 -29.350 2.296  0.541  2.329  0.062  H14 A1A7A 29 
A1A7A H16 H9  H 0 1 N N N N N N -51.823 -28.840 4.796  4.766  2.682  -0.382 H16 A1A7A 30 
A1A7A H5  H10 H 0 1 N N N N N N -43.972 -30.290 0.144  -3.357 0.974  -1.515 H5  A1A7A 31 
A1A7A H1  H11 H 0 1 N N N N N N -42.966 -30.846 2.986  -3.191 -0.468 1.170  H1  A1A7A 32 
A1A7A H10 H12 H 0 1 N N N N N N -45.394 -32.045 1.517  -4.550 1.562  1.311  H10 A1A7A 33 
A1A7A H9  H13 H 0 1 N N N N N N -43.742 -32.740 1.392  -2.959 1.876  2.045  H9  A1A7A 34 
A1A7A H13 H14 H 0 1 N N N N N N -43.355 -29.834 6.997  -1.054 -3.943 0.533  H13 A1A7A 35 
A1A7A H12 H15 H 0 1 N N N N N N -44.462 -28.879 2.617  -1.070 1.327  0.273  H12 A1A7A 36 
A1A7A H18 H16 H 0 1 N N N N N N -49.793 -29.003 7.855  6.079  0.662  -0.415 H18 A1A7A 37 
A1A7A H17 H17 H 0 1 N N N N N N -50.987 -28.049 7.279  5.389  -0.863 -0.270 H17 A1A7A 38 
A1A7A H19 H18 H 0 1 N N N N N N -47.902 -29.238 7.664  3.455  -2.144 -0.011 H19 A1A7A 39 
A1A7A H11 H19 H 0 1 N N N N N N -44.969 -33.647 3.118  -3.587 3.596  0.511  H11 A1A7A 40 
# 
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 
A1A7A C1  C2  SING N N 1  
A1A7A C2  C3  SING N N 2  
A1A7A C2  C4  SING N N 3  
A1A7A C5  C4  SING N N 4  
A1A7A C5  O1  SING N N 5  
A1A7A C4  N1  SING N N 6  
A1A7A N1  C6  SING N N 7  
A1A7A C11 C12 DOUB Y N 8  
A1A7A C11 C10 SING Y N 9  
A1A7A C12 C13 SING Y N 10 
A1A7A C6  C9  DOUB Y N 11 
A1A7A C6  N2  SING Y N 12 
A1A7A C10 C9  SING Y N 13 
A1A7A C10 C15 DOUB Y N 14 
A1A7A C9  C8  SING Y N 15 
A1A7A C13 C14 DOUB Y N 16 
A1A7A N2  C7  DOUB Y N 17 
A1A7A C15 C14 SING Y N 18 
A1A7A C15 N5  SING Y N 19 
A1A7A C14 N4  SING N N 20 
A1A7A C8  N5  SING Y N 21 
A1A7A C8  N3  DOUB Y N 22 
A1A7A C7  N3  SING Y N 23 
A1A7A C3  H6  SING N N 24 
A1A7A C3  H8  SING N N 25 
A1A7A C3  H7  SING N N 26 
A1A7A C12 H15 SING N N 27 
A1A7A C1  H4  SING N N 28 
A1A7A C1  H3  SING N N 29 
A1A7A C1  H2  SING N N 30 
A1A7A C11 H14 SING N N 31 
A1A7A C13 H16 SING N N 32 
A1A7A C2  H5  SING N N 33 
A1A7A C4  H1  SING N N 34 
A1A7A C5  H10 SING N N 35 
A1A7A C5  H9  SING N N 36 
A1A7A C7  H13 SING N N 37 
A1A7A N1  H12 SING N N 38 
A1A7A N4  H18 SING N N 39 
A1A7A N4  H17 SING N N 40 
A1A7A N5  H19 SING N N 41 
A1A7A O1  H11 SING N N 42 
# 
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 
A1A7A SMILES           ACDLabs              14.52   "CC(C)C(CO)Nc1ncnc2[NH]c3c(cccc3N)c12"                                                                                                       
A1A7A InChI            InChI                1.06    "InChI=1S/C15H19N5O/c1-8(2)11(6-21)19-14-12-9-4-3-5-10(16)13(9)20-15(12)18-7-17-14/h3-5,7-8,11,21H,6,16H2,1-2H3,(H2,17,18,19,20)/t11-/m0/s1" 
A1A7A InChIKey         InChI                1.06    LIGDWEWCEHFSAH-NSHDSACASA-N                                                                                                                  
A1A7A SMILES_CANONICAL CACTVS               3.385   "CC(C)[C@H](CO)Nc1ncnc2[nH]c3c(N)cccc3c12"                                                                                                   
A1A7A SMILES           CACTVS               3.385   "CC(C)[CH](CO)Nc1ncnc2[nH]c3c(N)cccc3c12"                                                                                                    
A1A7A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)[C@H](CO)Nc1c2c3cccc(c3[nH]c2ncn1)N"                                                                                                   
A1A7A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)C(CO)Nc1c2c3cccc(c3[nH]c2ncn1)N"                                                                                                       
# 
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 
A1A7A "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol"         
A1A7A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-[(8-azanyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]-3-methyl-butan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A7A "Create component" 2024-09-17 RCSB 
A1A7A "Initial release"  2025-08-20 RCSB 
# 
