data_A1D9G
# 
_chem_comp.id                                    A1D9G 
_chem_comp.name                                  "4-methyl-2-(4-methylpyridin-2-yl)pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-27 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        184.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9G 
_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        9IJO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D9G N1  N1  N 0 1 Y N N N N N 10.131 -12.825 -1.122 -1.044 -1.482 0.000  N1  A1D9G 1  
A1D9G C4  C1  C 0 1 Y N N N N N 10.943 -13.910 -1.158 -0.715 -0.197 0.001  C4  A1D9G 2  
A1D9G C5  C2  C 0 1 Y N N N N N 8.977  -12.856 -0.442 -2.302 -1.873 -0.000 C5  A1D9G 3  
A1D9G C6  C3  C 0 1 Y N N N N N 12.211 -13.806 -1.924 0.715  0.197  0.001  C6  A1D9G 4  
A1D9G C7  C4  C 0 1 Y N N N N N 13.103 -14.870 -2.013 1.702  -0.786 0.000  C7  A1D9G 5  
A1D9G C8  C5  C 0 1 Y N N N N N 14.283 -14.696 -2.731 3.033  -0.404 0.000  C8  A1D9G 6  
A1D9G C10 C6  C 0 1 Y N N N N N 13.635 -12.441 -3.193 2.302  1.873  0.002  C10 A1D9G 7  
A1D9G C1  C7  C 0 1 Y N N N N N 8.594  -13.993 0.267  -3.332 -0.951 -0.001 C1  A1D9G 8  
A1D9G C11 C8  C 0 1 N N N N N N 15.273 -15.823 -2.864 4.131  -1.436 -0.001 C11 A1D9G 9  
A1D9G C12 C9  C 0 1 N N N N N N 9.033  -16.352 1.006  -4.131 1.436  0.000  C12 A1D9G 10 
A1D9G C2  C10 C 0 1 Y N N N N N 9.423  -15.112 0.258  -3.033 0.404  0.000  C2  A1D9G 11 
A1D9G C3  C11 C 0 1 Y N N N N N 10.610 -15.072 -0.464 -1.702 0.786  0.001  C3  A1D9G 12 
A1D9G C9  C12 C 0 1 Y N N N N N 14.549 -13.472 -3.325 3.332  0.951  0.001  C9  A1D9G 13 
A1D9G N2  N2  N 0 1 Y N N N N N 12.501 -12.621 -2.507 1.044  1.482  -0.004 N2  A1D9G 14 
A1D9G H1  H1  H 0 1 N N N N N N 8.335  -11.988 -0.443 -2.531 -2.928 -0.001 H1  A1D9G 15 
A1D9G H2  H2  H 0 1 N N N N N N 12.884 -15.813 -1.534 1.433  -1.832 0.000  H2  A1D9G 16 
A1D9G H3  H3  H 0 1 N N N N N N 13.839 -11.483 -3.648 2.531  2.928  -0.003 H3  A1D9G 17 
A1D9G H4  H4  H 0 1 N N N N N N 7.665  -14.006 0.817  -4.360 -1.282 -0.002 H4  A1D9G 18 
A1D9G H5  H5  H 0 1 N N N N N N 15.992 -15.781 -2.032 4.395  -1.684 -1.029 H5  A1D9G 19 
A1D9G H6  H6  H 0 1 N N N N N N 14.739 -16.785 -2.839 5.005  -1.037 0.513  H6  A1D9G 20 
A1D9G H7  H7  H 0 1 N N N N N N 15.811 -15.727 -3.819 3.786  -2.334 0.512  H7  A1D9G 21 
A1D9G H8  H8  H 0 1 N N N N N N 9.431  -16.303 2.030  -4.396 1.684  1.028  H8  A1D9G 22 
A1D9G H9  H9  H 0 1 N N N N N N 7.936  -16.429 1.042  -3.786 2.334  -0.513 H9  A1D9G 23 
A1D9G H10 H10 H 0 1 N N N N N N 9.445  -17.234 0.494  -5.005 1.036  -0.514 H10 A1D9G 24 
A1D9G H11 H11 H 0 1 N N N N N N 11.266 -15.930 -0.487 -1.433 1.832  0.002  H11 A1D9G 25 
A1D9G H12 H12 H 0 1 N N N N N N 15.460 -13.324 -3.885 4.360  1.282  0.006  H12 A1D9G 26 
# 
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 
A1D9G C9  C10 DOUB Y N 1  
A1D9G C9  C8  SING Y N 2  
A1D9G C10 N2  SING Y N 3  
A1D9G C11 C8  SING N N 4  
A1D9G C8  C7  DOUB Y N 5  
A1D9G N2  C6  DOUB Y N 6  
A1D9G C7  C6  SING Y N 7  
A1D9G C6  C4  SING N N 8  
A1D9G C4  N1  DOUB Y N 9  
A1D9G C4  C3  SING Y N 10 
A1D9G N1  C5  SING Y N 11 
A1D9G C3  C2  DOUB Y N 12 
A1D9G C5  C1  DOUB Y N 13 
A1D9G C2  C1  SING Y N 14 
A1D9G C2  C12 SING N N 15 
A1D9G C5  H1  SING N N 16 
A1D9G C7  H2  SING N N 17 
A1D9G C10 H3  SING N N 18 
A1D9G C1  H4  SING N N 19 
A1D9G C11 H5  SING N N 20 
A1D9G C11 H6  SING N N 21 
A1D9G C11 H7  SING N N 22 
A1D9G C12 H8  SING N N 23 
A1D9G C12 H9  SING N N 24 
A1D9G C12 H10 SING N N 25 
A1D9G C3  H11 SING N N 26 
A1D9G C9  H12 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 
A1D9G InChI            InChI                1.06  "InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3" 
A1D9G InChIKey         InChI                1.06  NBPGPQJFYXNFKN-UHFFFAOYSA-N                                            
A1D9G SMILES_CANONICAL CACTVS               3.385 "Cc1ccnc(c1)c2cc(C)ccn2"                                               
A1D9G SMILES           CACTVS               3.385 "Cc1ccnc(c1)c2cc(C)ccn2"                                               
A1D9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1)c2cc(ccn2)C"                                               
A1D9G SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccnc(c1)c2cc(ccn2)C"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1D9G 
_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        "4-methyl-2-(4-methylpyridin-2-yl)pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D9G "Create component" 2024-06-27 PDBC 
A1D9G "Modify PCM"       2024-09-27 PDBE 
A1D9G "Initial release"  2025-07-02 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1D9G 
_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               C12 
_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      ? 
# 
