data_A1CC2
# 
_chem_comp.id                                    A1CC2 
_chem_comp.name                                  "(4R)-N-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-16 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        310.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CC2 
_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        9ONZ 
_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 
A1CC2 C10 C1  C 0 1 Y N N N N N 168.329 170.431 170.329 2.552  3.650  -0.219 C10 A1CC2 1  
A1CC2 C11 C2  C 0 1 Y N N N N N 168.406 170.313 171.721 3.239  2.428  -0.157 C11 A1CC2 2  
A1CC2 C16 C3  C 0 1 N N N N N N 171.365 165.948 173.432 1.837  -1.348 -0.167 C16 A1CC2 3  
A1CC2 C17 C4  C 0 1 N N N N N N 172.200 165.715 174.692 2.558  -1.251 1.179  C17 A1CC2 4  
A1CC2 C18 C5  C 0 1 N N N N N N 171.563 166.318 175.941 4.038  -1.590 0.990  C18 A1CC2 5  
A1CC2 C19 C6  C 0 1 N N N N N N 170.114 165.872 176.116 4.170  -3.012 0.441  C19 A1CC2 6  
A1CC2 C20 C7  C 0 1 N N N N N N 169.284 166.179 174.873 3.449  -3.108 -0.905 C20 A1CC2 7  
A1CC2 C02 C8  C 0 1 Y N N N N N 174.523 164.511 169.778 -4.830 -0.861 0.057  C02 A1CC2 8  
A1CC2 C03 C9  C 0 1 Y N N N N N 173.297 164.405 169.146 -4.635 0.357  0.688  C03 A1CC2 9  
A1CC2 C04 C10 C 0 1 Y N N N N N 172.314 165.350 169.385 -3.398 0.966  0.650  C04 A1CC2 10 
A1CC2 C05 C11 C 0 1 Y N N N N N 172.558 166.400 170.255 -2.342 0.353  -0.024 C05 A1CC2 11 
A1CC2 C06 C12 C 0 1 Y N N N N N 171.566 167.338 170.481 -1.011 1.002  -0.068 C06 A1CC2 12 
A1CC2 C08 C13 C 0 1 Y N N N N N 170.014 168.831 170.141 0.526  2.542  -0.156 C08 A1CC2 13 
A1CC2 C12 C14 C 0 1 Y N N N N N 169.319 169.423 172.276 2.535  1.272  -0.101 C12 A1CC2 14 
A1CC2 C14 C15 C 0 1 Y N N N N N 171.066 167.775 171.708 0.206  0.356  -0.050 C14 A1CC2 15 
A1CC2 C21 C16 C 0 1 N N N N N N 169.895 165.571 173.614 1.969  -2.770 -0.716 C21 A1CC2 16 
A1CC2 C22 C17 C 0 1 Y N N N N N 173.786 166.508 170.886 -2.543 -0.873 -0.658 C22 A1CC2 17 
A1CC2 C23 C18 C 0 1 Y N N N N N 174.769 165.561 170.648 -3.785 -1.474 -0.614 C23 A1CC2 18 
A1CC2 F01 F1  F 0 1 N N N N N N 175.490 163.580 169.543 -6.043 -1.456 0.102  F01 A1CC2 19 
A1CC2 N07 N1  N 0 1 Y N N N N N 170.909 167.997 169.539 -0.778 2.327  -0.133 N07 A1CC2 20 
A1CC2 N09 N2  N 0 1 Y N N N N N 169.129 169.694 169.572 1.241  3.678  -0.217 N09 A1CC2 21 
A1CC2 N13 N3  N 0 1 Y N N N N N 170.103 168.703 171.431 1.168  1.326  -0.105 N13 A1CC2 22 
A1CC2 N15 N4  N 0 1 N N N N N N 171.468 167.346 173.040 0.416  -1.023 0.014  N15 A1CC2 23 
A1CC2 H1  H1  H 0 1 N N N N N N 167.626 171.115 169.877 3.107  4.576  -0.263 H1  A1CC2 24 
A1CC2 H2  H2  H 0 1 N N N N N N 167.765 170.906 172.356 4.319  2.409  -0.155 H2  A1CC2 25 
A1CC2 H3  H3  H 0 1 N N N N N N 171.780 165.321 172.629 2.284  -0.644 -0.870 H3  A1CC2 26 
A1CC2 H4  H4  H 0 1 N N N N N N 172.314 164.631 174.843 2.464  -0.238 1.570  H4  A1CC2 27 
A1CC2 H5  H5  H 0 1 N N N N N N 173.190 166.171 174.547 2.111  -1.955 1.882  H5  A1CC2 28 
A1CC2 H6  H6  H 0 1 N N N N N N 172.141 166.002 176.822 4.485  -0.887 0.287  H6  A1CC2 29 
A1CC2 H7  H7  H 0 1 N N N N N N 171.590 167.415 175.859 4.552  -1.521 1.949  H7  A1CC2 30 
A1CC2 H8  H8  H 0 1 N N N N N N 169.678 166.400 176.977 5.224  -3.253 0.307  H8  A1CC2 31 
A1CC2 H9  H9  H 0 1 N N N N N N 170.093 164.788 176.302 3.723  -3.716 1.144  H9  A1CC2 32 
A1CC2 H10 H10 H 0 1 N N N N N N 169.223 167.270 174.747 3.896  -2.405 -1.607 H10 A1CC2 33 
A1CC2 H11 H11 H 0 1 N N N N N N 168.273 165.769 175.011 3.543  -4.122 -1.296 H11 A1CC2 34 
A1CC2 H12 H12 H 0 1 N N N N N N 173.107 163.587 168.467 -5.453 0.831  1.210  H12 A1CC2 35 
A1CC2 H13 H13 H 0 1 N N N N N N 171.356 165.269 168.893 -3.247 1.916  1.142  H13 A1CC2 36 
A1CC2 H14 H14 H 0 1 N N N N N N 169.403 169.307 173.347 3.046  0.322  -0.053 H14 A1CC2 37 
A1CC2 H15 H15 H 0 1 N N N N N N 169.329 165.927 172.741 1.522  -3.473 -0.013 H15 A1CC2 38 
A1CC2 H16 H16 H 0 1 N N N N N N 169.818 164.476 173.679 1.455  -2.839 -1.675 H16 A1CC2 39 
A1CC2 H17 H17 H 0 1 N N N N N N 173.977 167.328 171.562 -1.729 -1.352 -1.181 H17 A1CC2 40 
A1CC2 H18 H18 H 0 1 N N N N N N 175.727 165.641 171.141 -3.942 -2.424 -1.104 H18 A1CC2 41 
A1CC2 H19 H19 H 0 1 N N N N N N 172.429 167.602 173.145 0.066  -1.402 0.881  H19 A1CC2 42 
# 
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 
A1CC2 C03 C04 DOUB Y N 1  
A1CC2 C03 C02 SING Y N 2  
A1CC2 C04 C05 SING Y N 3  
A1CC2 N07 C08 DOUB Y N 4  
A1CC2 N07 C06 SING Y N 5  
A1CC2 F01 C02 SING N N 6  
A1CC2 N09 C08 SING Y N 7  
A1CC2 N09 C10 DOUB Y N 8  
A1CC2 C02 C23 DOUB Y N 9  
A1CC2 C08 N13 SING Y N 10 
A1CC2 C05 C06 SING N N 11 
A1CC2 C05 C22 DOUB Y N 12 
A1CC2 C10 C11 SING Y N 13 
A1CC2 C06 C14 DOUB Y N 14 
A1CC2 C23 C22 SING Y N 15 
A1CC2 N13 C14 SING Y N 16 
A1CC2 N13 C12 SING Y N 17 
A1CC2 C14 N15 SING N N 18 
A1CC2 C11 C12 DOUB Y N 19 
A1CC2 N15 C16 SING N N 20 
A1CC2 C16 C21 SING N N 21 
A1CC2 C16 C17 SING N N 22 
A1CC2 C21 C20 SING N N 23 
A1CC2 C17 C18 SING N N 24 
A1CC2 C20 C19 SING N N 25 
A1CC2 C18 C19 SING N N 26 
A1CC2 C10 H1  SING N N 27 
A1CC2 C11 H2  SING N N 28 
A1CC2 C16 H3  SING N N 29 
A1CC2 C17 H4  SING N N 30 
A1CC2 C17 H5  SING N N 31 
A1CC2 C18 H6  SING N N 32 
A1CC2 C18 H7  SING N N 33 
A1CC2 C19 H8  SING N N 34 
A1CC2 C19 H9  SING N N 35 
A1CC2 C20 H10 SING N N 36 
A1CC2 C20 H11 SING N N 37 
A1CC2 C03 H12 SING N N 38 
A1CC2 C04 H13 SING N N 39 
A1CC2 C12 H14 SING N N 40 
A1CC2 C21 H15 SING N N 41 
A1CC2 C21 H16 SING N N 42 
A1CC2 C22 H17 SING N N 43 
A1CC2 C23 H18 SING N N 44 
A1CC2 N15 H19 SING N N 45 
# 
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 
A1CC2 SMILES           ACDLabs              14.52   "Fc1ccc(cc1)c1nc2ncccn2c1NC1CCCCC1"                                                                                    
A1CC2 InChI            InChI                1.06    "InChI=1S/C18H19FN4/c19-14-9-7-13(8-10-14)16-17(21-15-5-2-1-3-6-15)23-12-4-11-20-18(23)22-16/h4,7-12,15,21H,1-3,5-6H2" 
A1CC2 InChIKey         InChI                1.06    YJKLSCSCDJRJFZ-UHFFFAOYSA-N                                                                                            
A1CC2 SMILES_CANONICAL CACTVS               3.385   "Fc1ccc(cc1)c2nc3ncccn3c2NC4CCCCC4"                                                                                    
A1CC2 SMILES           CACTVS               3.385   "Fc1ccc(cc1)c2nc3ncccn3c2NC4CCCCC4"                                                                                    
A1CC2 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cnc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)F"                                                                                
A1CC2 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cnc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)F"                                                                                
# 
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 
A1CC2 "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-N-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine" 
A1CC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-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 
A1CC2 "Create component" 2025-05-16 RCSB 
A1CC2 "Initial release"  2025-07-16 RCSB 
# 
