data_A1EM2
# 
_chem_comp.id                                    A1EM2 
_chem_comp.name                                  "N-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H20 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AF64394 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-17 
_chem_comp.pdbx_modified_date                    2025-09-19 
_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                        393.869 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EM2 
_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        9M88 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EM2 C10  C1  C  0 1 N N N N N N 131.914 129.781 131.369 -0.676 -0.708 0.611  C10  A1EM2 1  
A1EM2 C13  C2  C  0 1 Y N N N N N 131.915 127.870 129.155 2.067  -0.195 0.313  C13  A1EM2 2  
A1EM2 C15  C3  C  0 1 Y N N N N N 131.201 125.631 128.260 4.391  -1.081 0.073  C15  A1EM2 3  
A1EM2 C17  C4  C  0 1 Y N N N N N 130.894 123.359 127.504 4.809  -3.444 0.022  C17  A1EM2 4  
A1EM2 C20  C5  C  0 1 Y N N N N N 130.364 125.366 129.331 5.756  -0.840 -0.070 C20  A1EM2 5  
A1EM2 C22  C6  C  0 1 Y N N N N N 132.890 128.690 126.757 3.056  2.337  0.206  C22  A1EM2 6  
A1EM2 C24  C7  C  0 1 Y N N N N N 133.866 130.580 126.074 2.092  4.281  0.303  C24  A1EM2 7  
A1EM2 C28  C8  C  0 1 Y N N N N N 135.153 128.596 133.101 -4.113 -0.802 2.171  C28  A1EM2 8  
A1EM2 CL01 CL1 CL 0 0 N N N N N N 135.753 126.877 135.164 -6.649 -0.518 1.266  CL01 A1EM2 9  
A1EM2 C02  C9  C  0 1 Y N N N N N 134.643 127.710 134.075 -4.925 -0.573 1.074  C02  A1EM2 10 
A1EM2 C03  C10 C  0 1 Y N N N N N 133.275 127.495 134.175 -4.363 -0.386 -0.176 C03  A1EM2 11 
A1EM2 C04  C11 C  0 1 Y N N N N N 132.410 128.147 133.318 -2.985 -0.430 -0.328 C04  A1EM2 12 
A1EM2 O05  O1  O  0 1 N N N N N N 131.001 127.949 133.399 -2.430 -0.247 -1.555 O05  A1EM2 13 
A1EM2 C06  C12 C  0 1 N N N N N N 130.566 126.621 133.646 -3.313 0.106  -2.621 C06  A1EM2 14 
A1EM2 C07  C13 C  0 1 N N N N N N 131.117 125.711 132.496 -2.534 0.857  -3.703 C07  A1EM2 15 
A1EM2 C08  C14 C  0 1 N N N N N N 129.029 126.650 133.689 -3.923 -1.163 -3.219 C08  A1EM2 16 
A1EM2 C09  C15 C  0 1 Y N N N N N 132.917 129.021 132.362 -2.174 -0.660 0.774  C09  A1EM2 17 
A1EM2 N11  N1  N  0 1 N N N N N N 132.601 130.076 130.104 -0.147 0.657  0.553  N11  A1EM2 18 
A1EM2 C12  C16 C  0 1 Y N N N N N 132.498 129.139 128.979 1.207  0.865  0.406  C12  A1EM2 19 
A1EM2 C14  C17 C  0 1 Y N N N N N 131.830 127.026 128.098 3.441  0.053  0.170  C14  A1EM2 20 
A1EM2 C16  C18 C  0 1 Y N N N N N 131.474 124.653 127.351 3.921  -2.393 0.118  C16  A1EM2 21 
A1EM2 C18  C19 C  0 1 Y N N N N N 130.065 123.103 128.564 6.164  -3.199 -0.110 C18  A1EM2 22 
A1EM2 C19  C20 C  0 1 Y N N N N N 129.794 124.093 129.480 6.635  -1.900 -0.160 C19  A1EM2 23 
A1EM2 N21  N2  N  0 1 Y N N N N N 132.304 127.403 126.912 3.892  1.298  0.121  N21  A1EM2 24 
A1EM2 N23  N3  N  0 1 Y N N N N N 133.451 129.339 125.663 3.254  3.651  0.183  N23  A1EM2 25 
A1EM2 N25  N4  N  0 1 Y N N N N N 133.578 130.697 127.363 1.124  3.404  0.409  N25  A1EM2 26 
A1EM2 N26  N5  N  0 1 Y N N N N N 132.963 129.500 127.780 1.712  2.134  0.352  N26  A1EM2 27 
A1EM2 C27  C21 C  0 1 Y N N N N N 134.303 129.240 132.259 -2.739 -0.840 2.021  C27  A1EM2 28 
A1EM2 H1   H1  H  0 1 N N N N N N 131.582 130.721 131.833 -0.235 -1.233 1.459  H1   A1EM2 29 
A1EM2 H2   H2  H  0 1 N N N N N N 131.041 129.142 131.171 -0.428 -1.234 -0.311 H2   A1EM2 30 
A1EM2 H3   H3  H  0 1 N N N N N N 131.539 127.572 130.123 1.695  -1.208 0.354  H3   A1EM2 31 
A1EM2 H4   H4  H  0 1 N N N N N N 131.108 122.582 126.785 4.446  -4.461 0.061  H4   A1EM2 32 
A1EM2 H5   H5  H  0 1 N N N N N N 130.150 126.141 130.053 6.126  0.174  -0.110 H5   A1EM2 33 
A1EM2 H6   H6  H  0 1 N N N N N N 134.342 131.328 125.458 1.964  5.354  0.313  H6   A1EM2 34 
A1EM2 H7   H7  H  0 1 N N N N N N 136.218 128.762 133.025 -4.554 -0.947 3.146  H7   A1EM2 35 
A1EM2 H8   H8  H  0 1 N N N N N N 132.887 126.818 134.922 -4.996 -0.207 -1.032 H8   A1EM2 36 
A1EM2 H9   H9  H  0 1 N N N N N N 130.950 126.253 134.609 -4.109 0.745  -2.237 H9   A1EM2 37 
A1EM2 H10  H10 H  0 1 N N N N N N 130.794 124.673 132.663 -1.739 0.218  -4.087 H10  A1EM2 38 
A1EM2 H11  H11 H  0 1 N N N N N N 130.728 126.065 131.530 -3.208 1.126  -4.516 H11  A1EM2 39 
A1EM2 H12  H12 H  0 1 N N N N N N 132.216 125.756 132.488 -2.100 1.761  -3.276 H12  A1EM2 40 
A1EM2 H13  H13 H  0 1 N N N N N N 128.697 127.301 134.511 -4.478 -1.698 -2.449 H13  A1EM2 41 
A1EM2 H14  H14 H  0 1 N N N N N N 128.643 127.039 132.735 -4.597 -0.894 -4.032 H14  A1EM2 42 
A1EM2 H15  H15 H  0 1 N N N N N N 128.648 125.631 133.851 -3.128 -1.802 -3.603 H15  A1EM2 43 
A1EM2 H16  H16 H  0 1 N N N N N N 133.574 130.165 130.317 -0.751 1.414  0.619  H16  A1EM2 44 
A1EM2 H17  H17 H  0 1 N N N N N N 132.128 124.857 126.516 2.864  -2.585 0.229  H17  A1EM2 45 
A1EM2 H18  H18 H  0 1 N N N N N N 129.624 122.124 128.681 6.856  -4.026 -0.173 H18  A1EM2 46 
A1EM2 H19  H19 H  0 1 N N N N N N 129.141 123.890 130.316 7.694  -1.714 -0.270 H19  A1EM2 47 
A1EM2 H20  H20 H  0 1 N N N N N N 134.690 129.918 131.513 -2.108 -1.015 2.880  H20  A1EM2 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 
A1EM2 N23 C24  SING Y N 1  
A1EM2 N23 C22  DOUB Y N 2  
A1EM2 C24 N25  DOUB Y N 3  
A1EM2 C22 N21  SING Y N 4  
A1EM2 C22 N26  SING Y N 5  
A1EM2 N21 C14  DOUB Y N 6  
A1EM2 C16 C17  DOUB Y N 7  
A1EM2 C16 C15  SING Y N 8  
A1EM2 N25 N26  SING Y N 9  
A1EM2 C17 C18  SING Y N 10 
A1EM2 N26 C12  SING Y N 11 
A1EM2 C14 C15  SING N N 12 
A1EM2 C14 C13  SING Y N 13 
A1EM2 C15 C20  DOUB Y N 14 
A1EM2 C18 C19  DOUB Y N 15 
A1EM2 C12 C13  DOUB Y N 16 
A1EM2 C12 N11  SING N N 17 
A1EM2 C20 C19  SING Y N 18 
A1EM2 N11 C10  SING N N 19 
A1EM2 C10 C09  SING N N 20 
A1EM2 C27 C09  DOUB Y N 21 
A1EM2 C27 C28  SING Y N 22 
A1EM2 C09 C04  SING Y N 23 
A1EM2 C07 C06  SING N N 24 
A1EM2 C28 C02  DOUB Y N 25 
A1EM2 C04 O05  SING N N 26 
A1EM2 C04 C03  DOUB Y N 27 
A1EM2 O05 C06  SING N N 28 
A1EM2 C06 C08  SING N N 29 
A1EM2 C02 C03  SING Y N 30 
A1EM2 C02 CL01 SING N N 31 
A1EM2 C10 H1   SING N N 32 
A1EM2 C10 H2   SING N N 33 
A1EM2 C13 H3   SING N N 34 
A1EM2 C17 H4   SING N N 35 
A1EM2 C20 H5   SING N N 36 
A1EM2 C24 H6   SING N N 37 
A1EM2 C28 H7   SING N N 38 
A1EM2 C03 H8   SING N N 39 
A1EM2 C06 H9   SING N N 40 
A1EM2 C07 H10  SING N N 41 
A1EM2 C07 H11  SING N N 42 
A1EM2 C07 H12  SING N N 43 
A1EM2 C08 H13  SING N N 44 
A1EM2 C08 H14  SING N N 45 
A1EM2 C08 H15  SING N N 46 
A1EM2 N11 H16  SING N N 47 
A1EM2 C16 H17  SING N N 48 
A1EM2 C18 H18  SING N N 49 
A1EM2 C19 H19  SING N N 50 
A1EM2 C27 H20  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 
A1EM2 InChI            InChI                1.06  "InChI=1S/C21H20ClN5O/c1-14(2)28-19-10-17(22)9-8-16(19)12-23-20-11-18(15-6-4-3-5-7-15)26-21-24-13-25-27(20)21/h3-11,13-14,23H,12H2,1-2H3" 
A1EM2 InChIKey         InChI                1.06  WBYNZQXAAWPAGR-UHFFFAOYSA-N                                                                                                               
A1EM2 SMILES_CANONICAL CACTVS               3.385 "CC(C)Oc1cc(Cl)ccc1CNc2cc(nc3ncnn23)c4ccccc4"                                                                                             
A1EM2 SMILES           CACTVS               3.385 "CC(C)Oc1cc(Cl)ccc1CNc2cc(nc3ncnn23)c4ccccc4"                                                                                             
A1EM2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1cc(ccc1CNc2cc(nc3n2ncn3)c4ccccc4)Cl"                                                                                             
A1EM2 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)Oc1cc(ccc1CNc2cc(nc3n2ncn3)c4ccccc4)Cl"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1EM2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(4-chloranyl-2-propan-2-yloxy-phenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 
A1EM2 "Create component" 2025-03-17 PDBC 
A1EM2 "Initial release"  2025-09-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EM2 
_pdbx_chem_comp_synonyms.name         AF64394 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
