data_A1JGE
# 
_chem_comp.id                                    A1JGE 
_chem_comp.name                                  2-pyridin-3-ylquinazoline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-11 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        207.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JGE 
_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        9RHX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1JGE C13  C1  C 0 1 Y N N N N N -21.975 -3.167 -24.053 1.293  1.844  -0.009 C13  A1JGE 1  
A1JGE C15  C2  C 0 1 Y N N N N N -20.349 -4.742 -24.540 -0.432 0.305  0.008  C15  A1JGE 2  
A1JGE C17  C3  C 0 1 Y N N N N N -18.122 -4.127 -25.332 -2.397 -1.237 -0.000 C17  A1JGE 3  
A1JGE C20  C4  C 0 1 Y N N N N N -17.185 -6.707 -25.215 -4.148 0.855  -0.001 C20  A1JGE 4  
A1JGE C21  C5  C 0 1 Y N N N N N -18.552 -6.423 -24.880 -2.793 1.134  0.011  C21  A1JGE 5  
A1JGE C24  C6  C 0 1 Y N N N N N -23.423 -6.566 -23.905 2.606  -1.626 -0.001 C24  A1JGE 6  
A1JGE C26  C7  C 0 1 Y N N N N N -25.178 -4.925 -23.365 4.442  -0.080 0.004  C26  A1JGE 7  
A1JGE C28  C8  C 0 1 Y N N N N N -22.939 -4.194 -23.881 2.213  0.778  -0.002 C28  A1JGE 8  
A1JGE N14  N1  N 0 1 Y N N N N N -20.735 -3.433 -24.384 0.008  1.564  -0.004 N14  A1JGE 9  
A1JGE C16  C9  C 0 1 Y N N N N N -19.003 -5.081 -24.900 -1.895 0.063  0.006  C16  A1JGE 10 
A1JGE N18  N2  N 0 1 Y N N N N N -16.850 -4.415 -25.661 -3.696 -1.454 -0.006 N18  A1JGE 11 
A1JGE C19  C10 C 0 1 Y N N N N N -16.378 -5.663 -25.588 -4.567 -0.463 -0.007 C19  A1JGE 12 
A1JGE N22  N3  N 0 1 Y N N N N N -21.229 -5.734 -24.418 0.382  -0.733 0.003  N22  A1JGE 13 
A1JGE C23  C11 C 0 1 Y N N N N N -22.523 -5.494 -24.083 1.707  -0.549 0.004  C23  A1JGE 14 
A1JGE C25  C12 C 0 1 Y N N N N N -24.761 -6.262 -23.555 3.947  -1.383 -0.001 C25  A1JGE 15 
A1JGE C27  C13 C 0 1 Y N N N N N -24.305 -3.889 -23.510 3.598  0.990  -0.002 C27  A1JGE 16 
A1JGE H1   H1  H 0 1 N Y N N N N -22.271 -2.139 -23.907 1.636  2.868  -0.014 H1   A1JGE 17 
A1JGE H171 H2  H 0 0 N N N N N N -18.461 -3.105 -25.412 -1.715 -2.075 -0.004 H171 A1JGE 18 
A1JGE H201 H3  H 0 0 N N N N N N -16.802 -7.716 -25.174 -4.871 1.657  0.003  H201 A1JGE 19 
A1JGE H211 H4  H 0 0 N N N N N N -19.228 -7.223 -24.616 -2.438 2.154  0.024  H211 A1JGE 20 
A1JGE H241 H5  H 0 0 N N N N N N -23.101 -7.589 -24.032 2.238  -2.641 -0.005 H241 A1JGE 21 
A1JGE H261 H6  H 0 0 N N N N N N -26.205 -4.721 -23.101 5.509  0.083  0.005  H261 A1JGE 22 
A1JGE H191 H7  H 0 0 N N N N N N -15.342 -5.853 -25.827 -5.624 -0.685 -0.012 H191 A1JGE 23 
A1JGE H251 H8  H 0 0 N N N N N N -25.474 -7.064 -23.431 4.637  -2.213 -0.004 H251 A1JGE 24 
A1JGE H271 H9  H 0 0 N N N N N N -24.623 -2.869 -23.353 3.994  1.995  -0.007 H271 A1JGE 25 
# 
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 
A1JGE N18 C19  DOUB Y N 1  
A1JGE N18 C17  SING Y N 2  
A1JGE C19 C20  SING Y N 3  
A1JGE C17 C16  DOUB Y N 4  
A1JGE C20 C21  DOUB Y N 5  
A1JGE C16 C21  SING Y N 6  
A1JGE C16 C15  SING N N 7  
A1JGE C15 N22  DOUB Y N 8  
A1JGE C15 N14  SING Y N 9  
A1JGE N22 C23  SING Y N 10 
A1JGE N14 C13  DOUB Y N 11 
A1JGE C23 C24  DOUB Y N 12 
A1JGE C23 C28  SING Y N 13 
A1JGE C13 C28  SING Y N 14 
A1JGE C24 C25  SING Y N 15 
A1JGE C28 C27  DOUB Y N 16 
A1JGE C25 C26  DOUB Y N 17 
A1JGE C27 C26  SING Y N 18 
A1JGE C13 H1   SING N N 19 
A1JGE C17 H171 SING N N 20 
A1JGE C20 H201 SING N N 21 
A1JGE C21 H211 SING N N 22 
A1JGE C24 H241 SING N N 23 
A1JGE C26 H261 SING N N 24 
A1JGE C19 H191 SING N N 25 
A1JGE C25 H251 SING N N 26 
A1JGE C27 H271 SING N N 27 
# 
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 
A1JGE InChI            InChI                1.06  "InChI=1S/C13H9N3/c1-2-6-12-10(4-1)9-15-13(16-12)11-5-3-7-14-8-11/h1-9H" 
A1JGE InChIKey         InChI                1.06  KMEWEQWECBYQNW-UHFFFAOYSA-N                                              
A1JGE SMILES_CANONICAL CACTVS               3.385 "c1ccc2nc(ncc2c1)c3cccnc3"                                               
A1JGE SMILES           CACTVS               3.385 "c1ccc2nc(ncc2c1)c3cccnc3"                                               
A1JGE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnc(n2)c3cccnc3"                                             
A1JGE SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cnc(n2)c3cccnc3"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JGE 
_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        2-pyridin-3-ylquinazoline 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JGE "Create component" 2025-06-11 PDBE 
A1JGE "Modify PCM"       2025-06-11 PDBE 
A1JGE "Initial release"  2025-07-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JGE 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
