data_A1ALY
# 
_chem_comp.id                                    A1ALY 
_chem_comp.name                                  "N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 F2 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        240.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALY 
_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        7H03 
_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 
A1ALY N1  N1  N 0 1 Y N N N N N 5.616  -14.785 15.078 -0.572 -1.177 0.943  N1  A1ALY 1  
A1ALY N3  N2  N 0 1 Y N N N N N 9.574  -15.564 15.465 -4.066 0.509  -0.237 N3  A1ALY 2  
A1ALY C4  C1  C 0 1 Y N N N N N 6.101  -15.302 16.220 -0.591 -0.047 0.243  C4  A1ALY 3  
A1ALY C5  C2  C 0 1 Y N N N N N 6.475  -14.554 14.080 -1.694 -1.790 1.278  C5  A1ALY 4  
A1ALY C6  C3  C 0 1 Y N N N N N 8.264  -15.271 15.196 -3.004 -0.205 0.246  C6  A1ALY 5  
A1ALY C7  C4  C 0 1 Y N N N N N 9.653  -16.004 16.767 -3.620 1.619  -0.906 C7  A1ALY 6  
A1ALY C8  C5  C 0 1 Y N N N N N 8.423  -16.000 17.342 -2.278 1.659  -0.879 C8  A1ALY 7  
A1ALY C10 C6  C 0 1 N N N N N N 3.298  -17.060 16.931 2.310  -1.027 -0.729 C10 A1ALY 8  
A1ALY F1  F1  F 0 1 N N N N N N 3.731  -17.787 18.003 1.405  -2.094 -0.719 F1  A1ALY 9  
A1ALY F   F2  F 0 1 N N N N N N 3.883  -17.619 15.835 2.338  -0.451 -2.003 F   A1ALY 10 
A1ALY C3  C7  C 0 1 N N R N N N 3.759  -15.631 17.069 1.874  0.022  0.296  C3  A1ALY 11 
A1ALY C1  C8  C 0 1 N N N N N N 3.092  -14.914 18.257 2.923  1.134  0.365  C1  A1ALY 12 
A1ALY C2  C9  C 0 1 N N N N N N 1.560  -15.063 18.282 2.434  2.238  1.305  C2  A1ALY 13 
A1ALY C   C10 C 0 1 N N N N N N 3.482  -13.431 18.322 4.239  0.561  0.893  C   A1ALY 14 
A1ALY N   N3  N 0 1 N N N N N N 5.214  -15.670 17.192 0.585  0.591  -0.106 N   A1ALY 15 
A1ALY C9  C11 C 0 1 Y N N N N N 7.505  -15.546 16.343 -1.836 0.482  -0.133 C9  A1ALY 16 
A1ALY N2  N4  N 0 1 Y N N N N N 7.789  -14.784 14.037 -2.881 -1.331 0.947  N2  A1ALY 17 
A1ALY H1  H1  H 0 1 N N N N N N 10.339 -15.474 14.828 -4.998 0.265  -0.123 H1  A1ALY 18 
A1ALY H10 H2  H 0 1 N N N N N N 6.047  -14.123 13.187 -1.633 -2.706 1.848  H10 A1ALY 19 
A1ALY H11 H3  H 0 1 N N N N N N 10.564 -16.309 17.261 -4.253 2.351  -1.385 H11 A1ALY 20 
A1ALY H12 H4  H 0 1 N N N N N N 8.184  -16.284 18.356 -1.647 2.415  -1.322 H12 A1ALY 21 
A1ALY H13 H5  H 0 1 N N N N N N 2.201  -17.080 16.853 3.305  -1.393 -0.474 H13 A1ALY 22 
A1ALY H   H6  H 0 1 N N N N N N 3.491  -15.089 16.150 1.775  -0.446 1.275  H   A1ALY 23 
A1ALY H5  H7  H 0 1 N N N N N N 3.475  -15.387 19.173 3.080  1.548  -0.631 H5  A1ALY 24 
A1ALY H6  H8  H 0 1 N N N N N N 1.294  -16.129 18.235 2.276  1.824  2.301  H6  A1ALY 25 
A1ALY H7  H9  H 0 1 N N N N N N 1.164  -14.627 19.211 3.181  3.030  1.355  H7  A1ALY 26 
A1ALY H8  H10 H 0 1 N N N N N N 1.127  -14.539 17.418 1.496  2.646  0.929  H8  A1ALY 27 
A1ALY H2  H11 H 0 1 N N N N N N 4.578  -13.338 18.303 4.062  0.058  1.844  H2  A1ALY 28 
A1ALY H3  H12 H 0 1 N N N N N N 3.055  -12.901 17.458 4.639  -0.154 0.174  H3  A1ALY 29 
A1ALY H4  H13 H 0 1 N N N N N N 3.093  -12.990 19.251 4.955  1.370  1.038  H4  A1ALY 30 
A1ALY H9  H14 H 0 1 N N N N N N 5.429  -15.092 17.979 0.557  1.414  -0.618 H9  A1ALY 31 
# 
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 
A1ALY C   C1  SING N N 1  
A1ALY C2  C1  SING N N 2  
A1ALY C1  C3  SING N N 3  
A1ALY N   C3  SING N N 4  
A1ALY C4  N   SING N N 5  
A1ALY C4  N1  DOUB Y N 6  
A1ALY N1  C5  SING Y N 7  
A1ALY C5  N2  DOUB Y N 8  
A1ALY N2  C6  SING Y N 9  
A1ALY C6  N3  SING Y N 10 
A1ALY N3  C7  SING Y N 11 
A1ALY C7  C8  DOUB Y N 12 
A1ALY C8  C9  SING Y N 13 
A1ALY C9  C4  SING Y N 14 
A1ALY C6  C9  DOUB Y N 15 
A1ALY C3  C10 SING N N 16 
A1ALY F   C10 SING N N 17 
A1ALY C10 F1  SING N N 18 
A1ALY N3  H1  SING N N 19 
A1ALY C5  H10 SING N N 20 
A1ALY C7  H11 SING N N 21 
A1ALY C8  H12 SING N N 22 
A1ALY C10 H13 SING N N 23 
A1ALY C3  H   SING N N 24 
A1ALY C1  H5  SING N N 25 
A1ALY C2  H6  SING N N 26 
A1ALY C2  H7  SING N N 27 
A1ALY C2  H8  SING N N 28 
A1ALY C   H2  SING N N 29 
A1ALY C   H3  SING N N 30 
A1ALY C   H4  SING N N 31 
A1ALY N   H9  SING N N 32 
# 
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 
A1ALY SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc2[NH]ccc21)C(F)F"                                                                                 
A1ALY InChI            InChI                1.06  "InChI=1S/C11H14F2N4/c1-6(2)8(9(12)13)17-11-7-3-4-14-10(7)15-5-16-11/h3-6,8-9H,1-2H3,(H2,14,15,16,17)/t8-/m1/s1" 
A1ALY InChIKey         InChI                1.06  GXLCUYJXVMTDDX-MRVPVSSYSA-N                                                                                      
A1ALY SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(F)F"                                                                            
A1ALY SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc2[nH]ccc12)C(F)F"                                                                              
A1ALY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@H](C(F)F)Nc1c2cc[nH]c2ncn1"                                                                             
A1ALY SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(C(F)F)Nc1c2cc[nH]c2ncn1"                                                                                 
# 
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 
A1ALY "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2R)-1,1-difluoro-3-methylbutan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine"                 
A1ALY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{R})-1,1-bis(fluoranyl)-3-methyl-butan-2-yl]-7~{H}-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 
A1ALY "Create component" 2024-04-10 RCSB 
A1ALY "Initial release"  2024-05-15 RCSB 
# 
