data_A1A2P
# 
_chem_comp.id                                    A1A2P 
_chem_comp.name                                  "N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H24 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                        344.478 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A2P 
_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        9D4V 
_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 
A1A2P C17 C1  C 0 1 Y N N N N N 17.011 -15.662 14.928 4.196  -1.459 0.045  C17 A1A2P 1  
A1A2P C18 C2  C 0 1 N N N N N N 17.942 -15.498 13.744 5.097  -2.666 0.068  C18 A1A2P 2  
A1A2P C23 C3  C 0 1 N N N N N N 14.194 -9.786  14.635 -5.489 -0.011 -0.795 C23 A1A2P 3  
A1A2P N01 N1  N 0 1 N N N N N N 17.043 -8.416  13.075 -6.593 -1.562 1.390  N01 A1A2P 4  
A1A2P C02 C4  C 0 1 N N N N N N 16.154 -9.034  13.949 -6.089 -2.230 0.183  C02 A1A2P 5  
A1A2P C03 C5  C 0 1 N N N N N N 16.817 -10.434 14.064 -4.604 -2.554 0.361  C03 A1A2P 6  
A1A2P C04 C6  C 0 1 N N N N N N 15.777 -11.460 13.570 -3.824 -1.258 0.590  C04 A1A2P 7  
A1A2P C05 C7  C 0 1 N N N N N N 14.478 -11.331 14.452 -4.004 -0.334 -0.617 C05 A1A2P 8  
A1A2P C06 C8  C 0 1 N N N N N N 13.230 -12.024 13.794 -3.224 0.962  -0.388 C06 A1A2P 9  
A1A2P N07 N2  N 0 1 N N N N N N 12.175 -12.045 14.838 -1.790 0.666  -0.337 N07 A1A2P 10 
A1A2P C08 C9  C 0 1 Y N N N N N 12.134 -12.947 15.934 -0.879 1.688  -0.137 C08 A1A2P 11 
A1A2P N09 N3  N 0 1 Y N N N N N 11.010 -12.980 16.608 -1.321 2.928  0.011  N09 A1A2P 12 
A1A2P C10 C10 C 0 1 Y N N N N N 10.842 -13.814 17.617 -0.480 3.933  0.204  C10 A1A2P 13 
A1A2P C11 C11 C 0 1 Y N N N N N 11.871 -14.721 17.910 0.877  3.680  0.250  C11 A1A2P 14 
A1A2P C12 C12 C 0 1 Y N N N N N 12.997 -14.647 17.100 1.314  2.363  0.091  C12 A1A2P 15 
A1A2P N13 N4  N 0 1 N N N N N N 14.055 -15.492 17.441 2.667  2.061  0.130  N13 A1A2P 16 
A1A2P C14 C13 C 0 1 Y N N N N N 15.179 -15.656 16.552 3.085  0.739  0.079  C14 A1A2P 17 
A1A2P N15 N5  N 0 1 Y N N N N N 16.096 -16.517 16.868 2.304  -0.281 -0.102 N15 A1A2P 18 
A1A2P C16 C14 C 0 1 Y N N N N N 17.051 -16.518 15.980 2.872  -1.473 -0.120 C16 A1A2P 19 
A1A2P C19 C15 C 0 1 N N N N N N 18.625 -14.294 13.135 6.558  -2.450 0.470  C19 A1A2P 20 
A1A2P C20 C16 C 0 1 N N N N N N 17.435 -14.956 12.389 6.201  -2.744 -0.988 C20 A1A2P 21 
A1A2P S21 S1  S 0 1 Y N N N N N 15.541 -14.861 15.080 4.705  0.216  0.239  S21 A1A2P 22 
A1A2P N22 N6  N 0 1 Y N N N N N 13.091 -13.806 16.124 0.414  1.402  -0.094 N22 A1A2P 23 
A1A2P C24 C17 C 0 1 N N N N N N 14.733 -9.064  13.317 -6.269 -1.307 -1.024 C24 A1A2P 24 
A1A2P H1  H1  H 0 1 N N N N N N 18.543 -16.407 13.592 4.624  -3.600 0.372  H1  A1A2P 25 
A1A2P H2  H2  H 0 1 N N N N N N 13.114 -9.610  14.750 -5.862 0.485  0.101  H2  A1A2P 26 
A1A2P H3  H3  H 0 1 N N N N N N 14.724 -9.405  15.520 -5.617 0.647  -1.654 H3  A1A2P 27 
A1A2P H4  H4  H 0 1 N N N N N N 16.741 -7.479  12.899 -6.485 -2.152 2.201  H4  A1A2P 28 
A1A2P H5  H5  H 0 1 N N N N N N 17.956 -8.401  13.483 -6.138 -0.672 1.528  H5  A1A2P 29 
A1A2P H7  H7  H 0 1 N N N N N N 16.121 -8.547  14.935 -6.645 -3.154 0.020  H7  A1A2P 30 
A1A2P H8  H8  H 0 1 N N N N N N 17.720 -10.478 13.437 -4.476 -3.212 1.220  H8  A1A2P 31 
A1A2P H9  H9  H 0 1 N N N N N N 17.086 -10.641 15.110 -4.231 -3.049 -0.535 H9  A1A2P 32 
A1A2P H10 H10 H 0 1 N N N N N N 15.530 -11.259 12.517 -4.198 -0.762 1.485  H10 A1A2P 33 
A1A2P H11 H11 H 0 1 N N N N N N 16.187 -12.476 13.663 -2.766 -1.488 0.716  H11 A1A2P 34 
A1A2P H12 H12 H 0 1 N N N N N N 14.665 -11.782 15.438 -3.630 -0.830 -1.513 H12 A1A2P 35 
A1A2P H13 H13 H 0 1 N N N N N N 13.481 -13.049 13.484 -3.422 1.655  -1.205 H13 A1A2P 36 
A1A2P H14 H14 H 0 1 N N N N N N 12.891 -11.449 12.920 -3.535 1.412  0.554  H14 A1A2P 37 
A1A2P H15 H15 H 0 1 N N N N N N 12.183 -11.131 15.244 -1.479 -0.247 -0.443 H15 A1A2P 38 
A1A2P H16 H16 H 0 1 N N N N N N 9.935  -13.798 18.203 -0.851 4.941  0.323  H16 A1A2P 39 
A1A2P H17 H17 H 0 1 N N N N N N 11.793 -15.434 18.717 1.583  4.481  0.406  H17 A1A2P 40 
A1A2P H18 H18 H 0 1 N N N N N N 14.033 -15.988 18.309 3.321  2.774  0.194  H18 A1A2P 41 
A1A2P H19 H19 H 0 1 N N N N N N 17.879 -17.204 16.083 2.311  -2.385 -0.256 H19 A1A2P 42 
A1A2P H20 H20 H 0 1 N N N N N N 18.501 -13.302 13.594 6.866  -1.434 0.718  H20 A1A2P 43 
A1A2P H21 H21 H 0 1 N N N N N N 19.645 -14.387 12.733 7.046  -3.241 1.039  H21 A1A2P 44 
A1A2P H22 H22 H 0 1 N N N N N N 16.465 -14.441 12.326 6.455  -3.729 -1.380 H22 A1A2P 45 
A1A2P H23 H23 H 0 1 N N N N N N 17.609 -15.526 11.464 6.275  -1.922 -1.700 H23 A1A2P 46 
A1A2P H24 H24 H 0 1 N N N N N N 14.656 -9.672  12.404 -7.327 -1.076 -1.150 H24 A1A2P 47 
A1A2P H25 H25 H 0 1 N N N N N N 14.297 -8.071  13.134 -5.895 -1.802 -1.920 H25 A1A2P 48 
# 
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 
A1A2P C02 N01 SING N N 1  
A1A2P C03 C02 SING N N 2  
A1A2P C04 C03 SING N N 3  
A1A2P C05 C04 SING N N 4  
A1A2P N07 C06 SING N N 5  
A1A2P C08 N07 SING N N 6  
A1A2P N09 C08 DOUB Y N 7  
A1A2P C10 N09 SING Y N 8  
A1A2P C11 C10 DOUB Y N 9  
A1A2P C12 C11 SING Y N 10 
A1A2P C14 N13 SING N N 11 
A1A2P N15 C14 DOUB Y N 12 
A1A2P C16 N15 SING Y N 13 
A1A2P C17 C16 DOUB Y N 14 
A1A2P C19 C18 SING N N 15 
A1A2P C20 C19 SING N N 16 
A1A2P C18 C17 SING N N 17 
A1A2P S21 C17 SING Y N 18 
A1A2P N13 C12 SING N N 19 
A1A2P N22 C12 DOUB Y N 20 
A1A2P C06 C05 SING N N 21 
A1A2P C23 C05 SING N N 22 
A1A2P C24 C23 SING N N 23 
A1A2P C02 C24 SING N N 24 
A1A2P C08 N22 SING Y N 25 
A1A2P C14 S21 SING Y N 26 
A1A2P C18 C20 SING N N 27 
A1A2P C18 H1  SING N N 28 
A1A2P C23 H2  SING N N 29 
A1A2P C23 H3  SING N N 30 
A1A2P N01 H4  SING N N 31 
A1A2P N01 H5  SING N N 32 
A1A2P C02 H7  SING N N 33 
A1A2P C03 H8  SING N N 34 
A1A2P C03 H9  SING N N 35 
A1A2P C04 H10 SING N N 36 
A1A2P C04 H11 SING N N 37 
A1A2P C05 H12 SING N N 38 
A1A2P C06 H13 SING N N 39 
A1A2P C06 H14 SING N N 40 
A1A2P N07 H15 SING N N 41 
A1A2P C10 H16 SING N N 42 
A1A2P C11 H17 SING N N 43 
A1A2P N13 H18 SING N N 44 
A1A2P C16 H19 SING N N 45 
A1A2P C19 H20 SING N N 46 
A1A2P C19 H21 SING N N 47 
A1A2P C20 H22 SING N N 48 
A1A2P C20 H23 SING N N 49 
A1A2P C24 H24 SING N N 50 
A1A2P C24 H25 SING N N 51 
# 
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 
A1A2P SMILES           ACDLabs              12.01 "NC1CCC(CC1)CNc1nc(Nc2ncc(s2)C2CC2)ccn1"                                                                                                             
A1A2P InChI            InChI                1.06  "InChI=1S/C17H24N6S/c18-13-5-1-11(2-6-13)9-20-16-19-8-7-15(22-16)23-17-21-10-14(24-17)12-3-4-12/h7-8,10-13H,1-6,9,18H2,(H2,19,20,21,22,23)/t11-,13+" 
A1A2P InChIKey         InChI                1.06  OTRMEDHVOTWRMB-BJHJDKERSA-N                                                                                                                          
A1A2P SMILES_CANONICAL CACTVS               3.385 "N[C@@H]1CC[C@@H](CC1)CNc2nccc(Nc3sc(cn3)C4CC4)n2"                                                                                                   
A1A2P SMILES           CACTVS               3.385 "N[CH]1CC[CH](CC1)CNc2nccc(Nc3sc(cn3)C4CC4)n2"                                                                                                       
A1A2P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1Nc2ncc(s2)C3CC3)NCC4CCC(CC4)N"                                                                                                             
A1A2P SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1Nc2ncc(s2)C3CC3)NCC4CCC(CC4)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 
A1A2P "SYSTEMATIC NAME" ACDLabs              12.01 "N~2~-{[(1s,4s)-4-aminocyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine" 
A1A2P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}2-[(4-azanylcyclohexyl)methyl]-~{N}4-(5-cyclopropyl-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 
A1A2P "Create component" 2024-08-19 RCSB 
A1A2P "Initial release"  2025-04-02 RCSB 
# 
