data_A1AEI
# 
_chem_comp.id                                    A1AEI 
_chem_comp.name                                  "4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 F3 N7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-08 
_chem_comp.pdbx_modified_date                    2024-03-29 
_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                        321.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AEI 
_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        8VY9 
_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 
A1AEI C10 C1  C 0 1 Y N N N N N 137.382 139.445 147.695 -0.502 -0.932 0.541  C10 A1AEI 1  
A1AEI C13 C2  C 0 1 Y N N N N N 138.731 135.869 147.890 2.584  0.907  0.192  C13 A1AEI 2  
A1AEI C20 C3  C 0 1 Y N N N N N 140.651 135.427 146.526 2.237  3.260  0.522  C20 A1AEI 3  
A1AEI C21 C4  C 0 1 Y N N N N N 140.665 136.748 146.124 0.976  3.006  1.032  C21 A1AEI 4  
A1AEI C22 C5  C 0 1 Y N N N N N 139.709 137.620 146.604 0.507  1.709  1.121  C22 A1AEI 5  
A1AEI C01 C6  C 0 1 N N N N N N 134.321 141.485 147.989 -2.738 -3.855 0.739  C01 A1AEI 6  
A1AEI C02 C7  C 0 1 Y N N N N N 135.756 141.071 147.682 -2.227 -2.456 0.510  C02 A1AEI 7  
A1AEI C03 C8  C 0 1 Y N N N N N 136.648 141.973 147.124 -3.080 -1.463 0.055  C03 A1AEI 8  
A1AEI C04 C9  C 0 1 Y N N N N N 137.934 141.528 146.872 -2.572 -0.187 -0.133 C04 A1AEI 9  
A1AEI C05 C10 C 0 1 N N N N N N 138.979 142.457 146.261 -3.463 0.924  -0.626 C05 A1AEI 10 
A1AEI C12 C11 C 0 1 Y N N N N N 138.735 137.195 147.492 1.304  0.652  0.704  C12 A1AEI 11 
A1AEI C14 C12 C 0 1 Y N N N N N 137.674 135.344 148.859 3.441  -0.212 -0.255 C14 A1AEI 12 
A1AEI C19 C13 C 0 1 Y N N N N N 139.688 134.994 147.414 3.042  2.220  0.102  C19 A1AEI 13 
A1AEI F06 F1  F 0 1 N N N N N N 138.665 143.753 146.544 -4.047 1.574  0.467  F06 A1AEI 14 
A1AEI F07 F2  F 0 1 N N N N N N 140.205 142.170 146.781 -2.703 1.840  -1.362 F07 A1AEI 15 
A1AEI F08 F3  F 0 1 N N N N N N 139.016 142.274 144.913 -4.467 0.389  -1.441 F08 A1AEI 16 
A1AEI N09 N1  N 0 1 Y N N N N N 138.251 140.287 147.171 -1.292 0.040  0.112  N09 A1AEI 17 
A1AEI N11 N2  N 0 1 N N N N N N 137.702 138.066 148.040 0.832  -0.657 0.793  N11 A1AEI 18 
A1AEI N15 N3  N 0 1 Y N N N N N 136.346 135.432 148.698 4.695  -0.113 -0.763 N15 A1AEI 19 
A1AEI N16 N4  N 0 1 Y N N N N N 135.750 134.840 149.755 5.087  -1.436 -1.035 N16 A1AEI 20 
A1AEI N17 N5  N 0 1 Y N N N N N 136.709 134.384 150.564 4.103  -2.195 -0.695 N17 A1AEI 21 
A1AEI N18 N6  N 0 1 Y N N N N N 137.907 134.692 150.009 3.134  -1.492 -0.231 N18 A1AEI 22 
A1AEI N23 N7  N 0 1 Y N N N N N 136.155 139.844 147.949 -0.958 -2.160 0.740  N23 A1AEI 23 
A1AEI H1  H1  H 0 1 N N N N N N 141.390 134.736 146.147 2.593  4.277  0.451  H1  A1AEI 24 
A1AEI H2  H2  H 0 1 N N N N N N 141.421 137.097 145.437 0.353  3.825  1.357  H2  A1AEI 25 
A1AEI H3  H3  H 0 1 N N N N N N 139.721 138.651 146.282 -0.477 1.518  1.521  H3  A1AEI 26 
A1AEI H4  H4  H 0 1 N N N N N N 133.778 140.633 148.425 -3.094 -3.947 1.765  H4  A1AEI 27 
A1AEI H5  H5  H 0 1 N N N N N N 134.326 142.321 148.704 -3.557 -4.060 0.050  H5  A1AEI 28 
A1AEI H6  H6  H 0 1 N N N N N N 133.824 141.800 147.060 -1.932 -4.568 0.569  H6  A1AEI 29 
A1AEI H7  H7  H 0 1 N N N N N N 136.351 142.986 146.894 -4.121 -1.677 -0.142 H7  A1AEI 30 
A1AEI H8  H8  H 0 1 N N N N N N 139.682 133.964 147.739 4.025  2.424  -0.295 H8  A1AEI 31 
A1AEI H9  H9  H 0 1 N N N N N N 137.132 137.659 148.754 1.439  -1.376 1.031  H9  A1AEI 32 
A1AEI H10 H10 H 0 1 N N N N N N 135.877 135.863 147.927 5.211  0.696  -0.908 H10 A1AEI 33 
# 
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 
A1AEI F08 C05 SING N N 1  
A1AEI C21 C20 DOUB Y N 2  
A1AEI C21 C22 SING Y N 3  
A1AEI C05 F06 SING N N 4  
A1AEI C05 F07 SING N N 5  
A1AEI C05 C04 SING N N 6  
A1AEI C20 C19 SING Y N 7  
A1AEI C22 C12 DOUB Y N 8  
A1AEI C04 C03 DOUB Y N 9  
A1AEI C04 N09 SING Y N 10 
A1AEI C03 C02 SING Y N 11 
A1AEI N09 C10 DOUB Y N 12 
A1AEI C19 C13 DOUB Y N 13 
A1AEI C12 C13 SING Y N 14 
A1AEI C12 N11 SING N N 15 
A1AEI C02 N23 DOUB Y N 16 
A1AEI C02 C01 SING N N 17 
A1AEI C10 N23 SING Y N 18 
A1AEI C10 N11 SING N N 19 
A1AEI C13 C14 SING N N 20 
A1AEI N15 C14 SING Y N 21 
A1AEI N15 N16 SING Y N 22 
A1AEI C14 N18 DOUB Y N 23 
A1AEI N16 N17 DOUB Y N 24 
A1AEI N18 N17 SING Y N 25 
A1AEI C20 H1  SING N N 26 
A1AEI C21 H2  SING N N 27 
A1AEI C22 H3  SING N N 28 
A1AEI C01 H4  SING N N 29 
A1AEI C01 H5  SING N N 30 
A1AEI C01 H6  SING N N 31 
A1AEI C03 H7  SING N N 32 
A1AEI C19 H8  SING N N 33 
A1AEI N11 H9  SING N N 34 
A1AEI N15 H10 SING N N 35 
# 
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 
A1AEI SMILES           ACDLabs              12.01 "FC(F)(F)c1cc(C)nc(n1)Nc1ccccc1c1nnn[NH]1"                                                                                      
A1AEI InChI            InChI                1.06  "InChI=1S/C13H10F3N7/c1-7-6-10(13(14,15)16)19-12(17-7)18-9-5-3-2-4-8(9)11-20-22-23-21-11/h2-6H,1H3,(H,17,18,19)(H,20,21,22,23)" 
A1AEI InChIKey         InChI                1.06  XXKGCSWBGJTTJM-UHFFFAOYSA-N                                                                                                     
A1AEI SMILES_CANONICAL CACTVS               3.385 "Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F"                                                                                      
A1AEI SMILES           CACTVS               3.385 "Cc1cc(nc(Nc2ccccc2c3[nH]nnn3)n1)C(F)(F)F"                                                                                      
A1AEI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)F"                                                                                      
A1AEI SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)Nc2ccccc2c3[nH]nnn3)C(F)(F)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 
A1AEI "SYSTEMATIC NAME" ACDLabs              12.01 "4-methyl-N-[(2M)-2-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-amine"          
A1AEI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methyl-~{N}-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)pyrimidin-2-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 
A1AEI "Create component" 2024-02-08 RCSB 
A1AEI "Initial release"  2024-04-03 RCSB 
# 
