data_A1ISZ
# 
_chem_comp.id                                    A1ISZ 
_chem_comp.name                                  5-quinolin-8-ylpyrimidin-2-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-28 
_chem_comp.pdbx_modified_date                    2025-03-07 
_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                        222.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ISZ 
_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        9H7O 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1ISZ C4  C1  C 0 1 Y N N N N N -0.023 -0.619 72.424 0.371  -0.820 0.079  C4  A1ISZ 1  
A1ISZ C5  C2  C 0 1 Y N N N N N -0.036 -1.925 72.897 0.727  -2.149 0.218  C5  A1ISZ 2  
A1ISZ C6  C3  C 0 1 Y N N N N N -0.062 -2.226 74.263 2.064  -2.528 0.252  C6  A1ISZ 3  
A1ISZ C11 C4  C 0 1 Y N N N N N 0.159  2.474  75.205 3.368  2.041  -0.235 C11 A1ISZ 4  
A1ISZ C7  C5  C 0 1 Y N N N N N -0.047 -1.224 75.218 3.059  -1.603 0.151  C7  A1ISZ 5  
A1ISZ C8  C6  C 0 1 Y N N N N N 0.017  0.046  74.811 2.741  -0.242 0.009  C8  A1ISZ 6  
A1ISZ N1  N1  N 0 1 Y N N N N N 0.837  0.723  69.067 -3.227 -0.694 -0.795 N1  A1ISZ 7  
A1ISZ N2  N2  N 0 1 Y N N N N N 0.028  1.723  72.950 1.080  1.455  -0.165 N2  A1ISZ 8  
A1ISZ N3  N3  N 0 1 N N N N N N -0.023 0.047  66.979 -4.975 0.651  -0.030 N3  A1ISZ 9  
A1ISZ C1  C7  C 0 1 Y N N N N N -0.011 -0.019 68.330 -3.641 0.285  -0.003 C1  A1ISZ 10 
A1ISZ N   N4  N 0 1 Y N N N N N -0.874 -0.942 68.859 -2.815 0.922  0.814  N   A1ISZ 11 
A1ISZ C2  C8  C 0 1 Y N N N N N 0.859  0.556  70.400 -1.961 -1.073 -0.798 C2  A1ISZ 12 
A1ISZ C3  C9  C 0 1 Y N N N N N -0.028 -0.348 70.974 -1.056 -0.426 0.049  C3  A1ISZ 13 
A1ISZ C   C10 C 0 1 Y N N N N N -0.894 -1.106 70.184 -1.534 0.601  0.869  C   A1ISZ 14 
A1ISZ C9  C11 C 0 1 Y N N N N N 0.039  0.459  73.398 1.386  0.163  -0.029 C9  A1ISZ 15 
A1ISZ C10 C12 C 0 1 Y N N N N N 0.135  2.727  73.827 2.015  2.370  -0.265 C10 A1ISZ 16 
A1ISZ C12 C13 C 0 1 Y N N N N N 0.140  1.151  75.709 3.749  0.736  -0.099 C12 A1ISZ 17 
A1ISZ H1  H1  H 0 1 N N N N N N -0.026 -2.737 72.185 -0.044 -2.902 0.301  H1  A1ISZ 18 
A1ISZ H2  H2  H 0 1 N N N N N N -0.094 -3.259 74.578 2.318  -3.572 0.362  H2  A1ISZ 19 
A1ISZ H3  H3  H 0 1 N N N N N N 0.193  3.304  75.896 4.115  2.816  -0.321 H3  A1ISZ 20 
A1ISZ H4  H4  H 0 1 N N N N N N -0.086 -1.464 76.270 4.092  -1.916 0.180  H4  A1ISZ 21 
A1ISZ H5  H5  H 0 1 N N N N N N -0.682 -0.613 66.618 -5.293 1.365  0.545  H5  A1ISZ 22 
A1ISZ H6  H6  H 0 1 N N N N N N -0.284 0.969  66.693 -5.592 0.194  -0.622 H6  A1ISZ 23 
A1ISZ H7  H7  H 0 1 N N N N N N 1.552  1.113  71.013 -1.630 -1.872 -1.446 H7  A1ISZ 24 
A1ISZ H8  H8  H 0 1 N N N N N N -1.571 -1.815 70.638 -0.866 1.124  1.537  H8  A1ISZ 25 
A1ISZ H9  H9  H 0 1 N N N N N N 0.204  3.744  73.469 1.727  3.405  -0.374 H9  A1ISZ 26 
A1ISZ H10 H10 H 0 1 N N N N N N 0.218  0.977  76.772 4.793  0.462  -0.074 H10 A1ISZ 27 
# 
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 
A1ISZ N3  C1  SING N N 1  
A1ISZ C1  N   DOUB Y N 2  
A1ISZ C1  N1  SING Y N 3  
A1ISZ N   C   SING Y N 4  
A1ISZ N1  C2  DOUB Y N 5  
A1ISZ C   C3  DOUB Y N 6  
A1ISZ C2  C3  SING Y N 7  
A1ISZ C3  C4  SING N N 8  
A1ISZ C4  C5  DOUB Y N 9  
A1ISZ C4  C9  SING Y N 10 
A1ISZ C5  C6  SING Y N 11 
A1ISZ N2  C9  SING Y N 12 
A1ISZ N2  C10 DOUB Y N 13 
A1ISZ C9  C8  DOUB Y N 14 
A1ISZ C10 C11 SING Y N 15 
A1ISZ C6  C7  DOUB Y N 16 
A1ISZ C8  C7  SING Y N 17 
A1ISZ C8  C12 SING Y N 18 
A1ISZ C11 C12 DOUB Y N 19 
A1ISZ C5  H1  SING N N 20 
A1ISZ C6  H2  SING N N 21 
A1ISZ C11 H3  SING N N 22 
A1ISZ C7  H4  SING N N 23 
A1ISZ N3  H5  SING N N 24 
A1ISZ N3  H6  SING N N 25 
A1ISZ C2  H7  SING N N 26 
A1ISZ C   H8  SING N N 27 
A1ISZ C10 H9  SING N N 28 
A1ISZ C12 H10 SING N N 29 
# 
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 
A1ISZ InChI            InChI                1.06  "InChI=1S/C13H10N4/c14-13-16-7-10(8-17-13)11-5-1-3-9-4-2-6-15-12(9)11/h1-8H,(H2,14,16,17)" 
A1ISZ InChIKey         InChI                1.06  LTRKOHDAXGVHHP-UHFFFAOYSA-N                                                                
A1ISZ SMILES_CANONICAL CACTVS               3.385 "Nc1ncc(cn1)c2cccc3cccnc23"                                                                
A1ISZ SMILES           CACTVS               3.385 "Nc1ncc(cn1)c2cccc3cccnc23"                                                                
A1ISZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)c3cnc(nc3)N"                                                              
A1ISZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2cccnc2c(c1)c3cnc(nc3)N"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1ISZ 
_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        5-quinolin-8-ylpyrimidin-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 
A1ISZ "Create component" 2024-10-28 PDBE 
A1ISZ "Initial release"  2025-03-12 RCSB 
# 
