data_A1A2Q
# 
_chem_comp.id                                    A1A2Q 
_chem_comp.name                                  "N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 F3 N6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        372.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2Q 
_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        9D51 
_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 
A1A2Q C10 C1  C 0 1 Y N N N N N 11.443 -14.820 17.861 1.140  4.104  0.040  C10 A1A2Q 1  
A1A2Q C17 C2  C 0 1 Y N N N N N 17.633 -16.653 15.305 -3.977 -0.874 -0.020 C17 A1A2Q 2  
A1A2Q C24 C3  C 0 1 N N N N N N 14.354 -11.534 14.768 4.115  -1.290 0.672  C24 A1A2Q 3  
A1A2Q N01 N1  N 0 1 N N N N N N 15.443 -10.040 12.570 6.894  -1.749 1.357  N01 A1A2Q 4  
A1A2Q C02 C4  C 0 1 N N N N N N 16.305 -10.294 13.807 6.278  -2.459 0.228  C02 A1A2Q 5  
A1A2Q C03 C5  C 0 1 N N N N N N 17.188 -11.568 13.765 6.459  -1.639 -1.050 C03 A1A2Q 6  
A1A2Q C04 C6  C 0 1 N N N N N N 16.189 -12.668 13.315 5.789  -0.274 -0.880 C04 A1A2Q 7  
A1A2Q C05 C7  C 0 1 N N N N N N 15.020 -12.844 14.359 4.296  -0.470 -0.606 C05 A1A2Q 8  
A1A2Q C06 C8  C 0 1 N N N N N N 13.824 -13.616 13.820 3.626  0.895  -0.436 C06 A1A2Q 9  
A1A2Q N07 N2  N 0 1 N N N N N N 12.821 -13.355 14.816 2.179  0.714  -0.293 N07 A1A2Q 10 
A1A2Q C08 C9  C 0 1 Y N N N N N 12.722 -14.136 15.998 1.357  1.815  -0.125 C08 A1A2Q 11 
A1A2Q N09 N3  N 0 1 Y N N N N N 11.632 -14.097 16.734 1.894  3.026  -0.113 N09 A1A2Q 12 
A1A2Q C11 C10 C 0 1 Y N N N N N 12.493 -15.605 18.311 -0.226 3.958  0.188  C11 A1A2Q 13 
A1A2Q C12 C11 C 0 1 Y N N N N N 13.650 -15.589 17.476 -0.764 2.670  0.165  C12 A1A2Q 14 
A1A2Q N13 N4  N 0 1 N N N N N N 14.764 -16.374 17.819 -2.130 2.475  0.310  N13 A1A2Q 15 
A1A2Q C14 C12 C 0 1 Y N N N N N 15.872 -16.506 16.973 -2.667 1.202  0.177  C14 A1A2Q 16 
A1A2Q N15 N5  N 0 1 Y N N N N N 16.900 -17.177 17.430 -1.975 0.117  0.015  N15 A1A2Q 17 
A1A2Q C16 C13 C 0 1 Y N N N N N 17.879 -17.252 16.544 -2.652 -1.012 -0.094 C16 A1A2Q 18 
A1A2Q C18 C14 C 0 1 N N N N N N 18.546 -16.495 14.065 -4.988 -1.987 -0.107 C18 A1A2Q 19 
A1A2Q F19 F1  F 0 1 N N N N N N 19.696 -17.282 14.237 -5.240 -2.490 1.174  F19 A1A2Q 20 
A1A2Q F20 F2  F 0 1 N N N N N N 18.736 -15.145 13.876 -6.177 -1.495 -0.657 F20 A1A2Q 21 
A1A2Q F21 F3  F 0 1 N N N N N N 17.840 -16.780 12.918 -4.487 -3.010 -0.919 F21 A1A2Q 22 
A1A2Q S22 S1  S 0 1 Y N N N N N 16.103 -15.918 15.324 -4.337 0.836  0.204  S22 A1A2Q 23 
A1A2Q N23 N6  N 0 1 Y N N N N N 13.711 -14.906 16.349 0.052  1.633  0.003  N23 A1A2Q 24 
A1A2Q C25 C15 C 0 1 N N N N N N 15.383 -10.440 15.066 4.786  -2.655 0.502  C25 A1A2Q 25 
A1A2Q H1  H1  H 0 1 N N N N N N 10.504 -14.787 18.393 1.588  5.087  0.053  H1  A1A2Q 26 
A1A2Q H2  H2  H 0 1 N N N N N N 13.702 -11.196 13.949 4.572  -0.763 1.510  H2  A1A2Q 27 
A1A2Q H3  H3  H 0 1 N N N N N N 13.749 -11.709 15.670 3.052  -1.429 0.867  H3  A1A2Q 28 
A1A2Q H4  H4  H 0 1 N N N N N N 14.916 -9.200  12.697 7.880  -1.607 1.200  H4  A1A2Q 29 
A1A2Q H5  H5  H 0 1 N N N N N N 16.032 -9.945  11.767 6.426  -0.872 1.531  H5  A1A2Q 30 
A1A2Q H7  H7  H 0 1 N N N N N N 16.960 -9.424  13.962 6.756  -3.431 0.107  H7  A1A2Q 31 
A1A2Q H8  H8  H 0 1 N N N N N N 17.604 -11.794 14.758 7.522  -1.500 -1.245 H8  A1A2Q 32 
A1A2Q H9  H9  H 0 1 N N N N N N 18.008 -11.457 13.040 6.002  -2.166 -1.888 H9  A1A2Q 33 
A1A2Q H10 H10 H 0 1 N N N N N N 15.761 -12.386 12.342 6.246  0.253  -0.042 H10 A1A2Q 34 
A1A2Q H11 H11 H 0 1 N N N N N N 16.728 -13.622 13.216 5.918  0.310  -1.791 H11 A1A2Q 35 
A1A2Q H12 H12 H 0 1 N N N N N N 15.414 -13.351 15.252 3.839  -0.997 -1.444 H12 A1A2Q 36 
A1A2Q H13 H13 H 0 1 N N N N N N 13.516 -13.237 12.834 4.020  1.385  0.454  H13 A1A2Q 37 
A1A2Q H14 H14 H 0 1 N N N N N N 14.043 -14.691 13.747 3.830  1.512  -1.311 H14 A1A2Q 38 
A1A2Q H15 H15 H 0 1 N N N N N N 12.959 -12.410 15.114 1.797  -0.177 -0.316 H15 A1A2Q 39 
A1A2Q H16 H16 H 0 1 N N N N N N 12.440 -16.183 19.222 -0.863 4.820  0.319  H16 A1A2Q 40 
A1A2Q H17 H17 H 0 1 N N N N N N 14.765 -16.854 18.696 -2.709 3.228  0.503  H17 A1A2Q 41 
A1A2Q H18 H18 H 0 1 N N N N N N 18.813 -17.747 16.765 -2.171 -1.969 -0.231 H18 A1A2Q 42 
A1A2Q H19 H19 H 0 1 N N N N N N 15.987 -10.722 15.941 4.657  -3.239 1.413  H19 A1A2Q 43 
A1A2Q H20 H20 H 0 1 N N N N N N 14.870 -9.488  15.266 4.329  -3.182 -0.336 H20 A1A2Q 44 
# 
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 
A1A2Q N01 C02 SING N N 1  
A1A2Q F21 C18 SING N N 2  
A1A2Q C04 C03 SING N N 3  
A1A2Q C04 C05 SING N N 4  
A1A2Q C03 C02 SING N N 5  
A1A2Q C02 C25 SING N N 6  
A1A2Q C06 C05 SING N N 7  
A1A2Q C06 N07 SING N N 8  
A1A2Q F20 C18 SING N N 9  
A1A2Q C18 F19 SING N N 10 
A1A2Q C18 C17 SING N N 11 
A1A2Q C05 C24 SING N N 12 
A1A2Q C24 C25 SING N N 13 
A1A2Q N07 C08 SING N N 14 
A1A2Q C17 S22 SING Y N 15 
A1A2Q C17 C16 DOUB Y N 16 
A1A2Q S22 C14 SING Y N 17 
A1A2Q C08 N23 DOUB Y N 18 
A1A2Q C08 N09 SING Y N 19 
A1A2Q N23 C12 SING Y N 20 
A1A2Q C16 N15 SING Y N 21 
A1A2Q N09 C10 DOUB Y N 22 
A1A2Q C14 N15 DOUB Y N 23 
A1A2Q C14 N13 SING N N 24 
A1A2Q C12 N13 SING N N 25 
A1A2Q C12 C11 DOUB Y N 26 
A1A2Q C10 C11 SING Y N 27 
A1A2Q C10 H1  SING N N 28 
A1A2Q C24 H2  SING N N 29 
A1A2Q C24 H3  SING N N 30 
A1A2Q N01 H4  SING N N 31 
A1A2Q N01 H5  SING N N 32 
A1A2Q C02 H7  SING N N 33 
A1A2Q C03 H8  SING N N 34 
A1A2Q C03 H9  SING N N 35 
A1A2Q C04 H10 SING N N 36 
A1A2Q C04 H11 SING N N 37 
A1A2Q C05 H12 SING N N 38 
A1A2Q C06 H13 SING N N 39 
A1A2Q C06 H14 SING N N 40 
A1A2Q N07 H15 SING N N 41 
A1A2Q C11 H16 SING N N 42 
A1A2Q N13 H17 SING N N 43 
A1A2Q C16 H18 SING N N 44 
A1A2Q C25 H19 SING N N 45 
A1A2Q C25 H20 SING N N 46 
# 
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 
A1A2Q SMILES           ACDLabs              12.01 "NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C(F)(F)F)ccn1"                                                                                                         
A1A2Q InChI            InChI                1.06  "InChI=1S/C15H19F3N6S/c16-15(17,18)11-8-22-14(25-11)24-12-5-6-20-13(23-12)21-7-9-1-3-10(19)4-2-9/h5-6,8-10H,1-4,7,19H2,(H2,20,21,22,23,24)/t9-,10+" 
A1A2Q InChIKey         InChI                1.06  LWEHRGMIDUWUJW-AOOOYVTPSA-N                                                                                                                         
A1A2Q SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2"                                                                                               
A1A2Q SMILES           CACTVS               3.385 "N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C(F)(F)F)n2"                                                                                                   
A1A2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)N"                                                                                                         
A1A2Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1Nc2ncc(s2)C(F)(F)F)NCC3CCC(CC3)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 
A1A2Q "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine" 
A1A2Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}2-[(4-azanylcyclohexyl)methyl]-~{N}4-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-2,4-diamine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A2Q "Create component" 2024-08-19 RCSB 
A1A2Q "Initial release"  2025-04-02 RCSB 
# 
